data_3GB
#

_chem_comp.id                                   3GB
_chem_comp.name                                 "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C62 H117 N O18"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Globotrihexosylceramide
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-08-04
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       1164.588
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3GB
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3SDC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
3GB  C     C     C  0  1  N  N  R   -4.821   -94.100  -52.628    3.260   -3.147   0.361  C     3GB    1  
3GB  N     N     N  0  1  N  N  N   -2.832   -94.231  -53.878    2.139   -1.332  -0.835  N     3GB    2  
3GB  O     O     O  0  1  N  N  N   -5.513   -93.662  -51.613    4.144   -4.259   0.205  O     3GB    3  
3GB  C1    C1    C  0  1  N  N  R    0.130   -91.064  -64.367   13.232    4.708   1.137  C1    3GB    4  
3GB  O1    O1    O  0  1  N  N  N   -0.018   -91.403  -62.951   12.904    3.466   0.511  O1    3GB    5  
3GB  C2    C2    C  0  1  N  N  R   -1.255   -91.068  -65.045   12.752    5.866   0.257  C2    3GB    6  
3GB  O2    O2    O  0  1  N  N  N   -2.108   -90.139  -64.388   11.345    5.747   0.038  O2    3GB    7  
3GB  C3    C3    C  0  1  N  N  S   -1.885   -92.460  -64.997   13.486    5.814  -1.086  C3    3GB    8  
3GB  O3    O3    O  0  1  N  N  N   -3.064   -92.479  -65.803   13.098    6.933  -1.886  O3    3GB    9  
3GB  C4    C4    C  0  1  N  N  R   -0.908   -93.519  -65.498   14.996    5.863  -0.834  C4    3GB   10  
3GB  O4    O4    O  0  1  N  N  N   -0.733   -93.376  -66.911   15.336    7.105  -0.213  O4    3GB   11  
3GB  C5    C5    C  0  1  N  N  R    0.456   -93.388  -64.795   15.389    4.706   0.088  C5    3GB   12  
3GB  O5    O5    O  0  1  N  N  N    0.993   -92.047  -65.016   14.649    4.796   1.306  O5    3GB   13  
3GB  C6    C6    C  0  1  N  N  N    1.435   -94.436  -65.370   16.886    4.783   0.393  C6    3GB   14  
3GB  O6    O6    O  0  1  N  N  N    2.096   -93.895  -66.502   17.278    3.635   1.150  O6    3GB   15  
3GB  CA    CA    C  0  1  N  N  S   -3.492   -93.379  -52.883    3.045   -2.471  -0.995  CA    3GB   16  
3GB  CB    CB    C  0  1  N  N  N   -4.055   -92.125  -53.541    4.389   -1.982  -1.539  CB    3GB   17  
3GB  CAL   CAL   C  0  1  N  N  S    0.289   -91.467  -59.470   11.313    0.424   0.057  CAL   3GB   18  
3GB  CAM   CAM   C  0  1  N  N  R    1.191   -92.391  -60.359   12.677    0.772  -0.547  CAM   3GB   19  
3GB  CAN   CAN   C  0  1  N  N  R    1.918   -91.572  -61.449   13.640    1.163   0.578  CAN   3GB   20  
3GB  CAO   CAO   C  0  1  N  N  R    0.957   -90.621  -62.149   13.039    2.330   1.367  CAO   3GB   21  
3GB  CAP   CAP   C  0  1  N  N  R    0.221   -89.806  -61.121   11.661    1.922   1.897  CAP   3GB   22  
3GB  CAQ   CAQ   C  0  1  N  N  N   -0.663   -88.793  -61.817   11.029    3.103   2.635  CAQ   3GB   23  
3GB  OAR   OAR   O  0  1  N  N  N    2.152   -93.049  -59.539   13.193   -0.363  -1.245  OAR   3GB   24  
3GB  OAS   OAS   O  0  1  N  N  N    2.492   -92.459  -62.407   14.893    1.560   0.018  OAS   3GB   25  
3GB  OAU   OAU   O  0  1  N  N  N   -0.572   -90.655  -60.327   10.825    1.541   0.802  OAU   3GB   26  
3GB  OAV   OAV   O  0  1  N  N  N   -0.908   -87.689  -60.940    9.797    2.689   3.229  OAV   3GB   27  
3GB  CAW   CAW   C  0  1  N  N  R   -3.016   -90.689  -56.299    6.799    0.365   0.065  CAW   3GB   28  
3GB  CAX   CAX   C  0  1  N  N  R   -2.426   -91.129  -57.656    8.185    0.865  -0.354  CAX   3GB   29  
3GB  CAY   CAY   C  0  1  N  N  S   -0.903   -91.487  -57.518    9.118   -0.337  -0.531  CAY   3GB   30  
3GB  CAZ   CAZ   C  0  1  N  N  R   -0.679   -92.304  -56.226    8.511   -1.296  -1.558  CAZ   3GB   31  
3GB  CBA   CBA   C  0  1  N  N  N    0.816   -92.539  -56.024    9.407   -2.529  -1.696  CBA   3GB   32  
3GB  CBB   CBB   C  0  1  N  N  R   -2.559   -91.600  -55.191    6.282   -0.621  -0.985  CBB   3GB   33  
3GB  OBC   OBC   O  0  1  N  N  N   -3.086   -91.143  -53.953    5.014   -1.135  -0.573  OBC   3GB   34  
3GB  OBD   OBD   O  0  1  N  N  N   -4.451   -90.704  -56.372    5.901    1.473   0.163  OBD   3GB   35  
3GB  OBE   OBE   O  0  1  N  N  N   -2.585   -90.072  -58.612    8.707    1.730   0.657  OBE   3GB   36  
3GB  OBF   OBF   O  0  1  N  N  N   -0.495   -92.250  -58.634   10.394    0.112  -0.992  OBF   3GB   37  
3GB  OBG   OBG   O  0  1  N  N  N   -1.191   -91.599  -55.134    7.211   -1.699  -1.123  OBG   3GB   38  
3GB  OBH   OBH   O  0  1  N  N  N    1.448   -91.309  -55.659    8.905   -3.368  -2.737  OBH   3GB   39  
3GB  CBI   CBI   C  0  1  N  N  N  -15.697   -99.024  -46.071  -10.557  -15.374  -0.015  CBI   3GB   40  
3GB  CBJ   CBJ   C  0  1  N  N  N  -15.344  -100.239  -46.939   -9.214  -14.885  -0.559  CBJ   3GB   41  
3GB  CBK   CBK   C  0  1  N  N  N  -13.878  -100.139  -47.389   -8.721  -13.706   0.283  CBK   3GB   42  
3GB  CBL   CBL   C  0  1  N  N  N  -13.571  -100.977  -48.646   -7.377  -13.217  -0.262  CBL   3GB   43  
3GB  CBM   CBM   C  0  1  N  N  N  -12.481  -102.025  -48.346   -6.884  -12.038   0.580  CBM   3GB   44  
3GB  CBN   CBN   C  0  1  N  N  N  -11.564  -102.281  -49.546   -5.541  -11.549   0.036  CBN   3GB   45  
3GB  CBO   CBO   C  0  1  N  N  N  -10.374  -101.316  -49.558   -5.048  -10.371   0.878  CBO   3GB   46  
3GB  CBP   CBP   C  0  1  N  N  N  -10.084  -100.814  -50.975   -3.704   -9.881   0.333  CBP   3GB   47  
3GB  CBQ   CBQ   C  0  1  N  N  N   -8.753  -101.347  -51.492   -3.211   -8.703   1.175  CBQ   3GB   48  
3GB  CBR   CBR   C  0  1  N  N  N   -7.603  -100.684  -50.742   -1.868   -8.214   0.631  CBR   3GB   49  
3GB  CBS   CBS   C  0  1  N  N  N   -6.712   -99.912  -51.699   -1.375   -7.035   1.473  CBS   3GB   50  
3GB  CBT   CBT   C  0  1  N  N  N   -6.794   -98.403  -51.488   -0.032   -6.546   0.928  CBT   3GB   51  
3GB  CBU   CBU   C  0  1  N  N  N   -5.774   -97.691  -52.380    0.461   -5.367   1.770  CBU   3GB   52  
3GB  CBV   CBV   C  0  1  N  N  N   -5.749   -96.340  -52.087    1.785   -4.886   1.234  CBV   3GB   53  
3GB  CBW   CBW   C  0  1  N  N  N   -4.726   -95.556  -52.589    1.936   -3.629   0.897  CBW   3GB   54  
3GB  CCC   CCC   C  0  1  N  N  N   -1.607   -94.711  -53.714    0.805   -1.522  -0.863  CCC   3GB   55  
3GB  OCD   OCD   O  0  1  N  N  N   -0.876   -94.450  -52.755    0.355   -2.637  -1.022  OCD   3GB   56  
3GB  CCE   CCE   C  0  1  N  N  N   -1.140   -95.614  -54.852   -0.127   -0.349  -0.698  CCE   3GB   57  
3GB  CCF   CCF   C  0  1  N  N  N   -0.336   -96.806  -54.332   -1.576   -0.836  -0.769  CCF   3GB   58  
3GB  CCG   CCG   C  0  1  N  N  N   -1.222   -97.821  -53.615   -2.523    0.355  -0.602  CCG   3GB   59  
3GB  CCH   CCH   C  0  1  N  N  N   -0.364   -98.780  -52.799   -3.971   -0.132  -0.673  CCH   3GB   60  
3GB  CCI   CCI   C  0  1  N  N  N   -1.105  -100.088  -52.542   -4.918    1.059  -0.505  CCI   3GB   61  
3GB  CCJ   CCJ   C  0  1  N  N  N   -0.136  -101.133  -51.990   -6.367    0.572  -0.576  CCJ   3GB   62  
3GB  CCK   CCK   C  0  1  N  N  N   -0.783  -101.968  -51.089   -7.313    1.763  -0.409  CCK   3GB   63  
3GB  CCL   CCL   C  0  1  N  N  N   -0.194  -102.471  -49.924   -8.762    1.276  -0.480  CCL   3GB   64  
3GB  CCM   CCM   C  0  1  N  N  N    1.110  -102.213  -49.497   -9.708    2.467  -0.312  CCM   3GB   65  
3GB  CCN   CCN   C  0  1  N  N  N    1.246  -102.503  -47.989  -11.157    1.980  -0.383  CCN   3GB   66  
3GB  CCO   CCO   C  0  1  N  N  N    2.695  -102.802  -47.608  -12.104    3.171  -0.216  CCO   3GB   67  
3GB  CCP   CCP   C  0  1  N  N  N    3.040  -102.249  -46.233  -13.553    2.684  -0.287  CCP   3GB   68  
3GB  CCQ   CCQ   C  0  1  N  N  N    4.294  -101.383  -46.276  -14.499    3.875  -0.119  CCQ   3GB   69  
3GB  CCR   CCR   C  0  1  N  N  N    5.371  -101.992  -47.176  -15.948    3.388  -0.190  CCR   3GB   70  
3GB  CCS   CCS   C  0  1  N  N  N    6.674  -102.258  -46.410  -16.894    4.579  -0.023  CCS   3GB   71  
3GB  CCT   CCT   C  0  1  N  N  N    7.908  -102.179  -47.327  -18.343    4.092  -0.094  CCT   3GB   72  
3GB  CCU   CCU   C  0  1  N  N  N    8.063  -103.406  -48.241  -19.290    5.283   0.074  CCU   3GB   73  
3GB  CCV   CCV   C  0  1  N  N  N    9.326  -103.301  -49.107  -20.739    4.796   0.003  CCV   3GB   74  
3GB  CCW   CCW   C  0  1  N  N  N    9.113  -103.877  -50.515  -21.685    5.987   0.170  CCW   3GB   75  
3GB  CCX   CCX   C  0  1  N  N  N    8.409  -102.882  -51.460  -23.134    5.500   0.099  CCX   3GB   76  
3GB  CCY   CCY   C  0  1  N  N  N    7.912  -103.550  -52.757  -24.080    6.691   0.267  CCY   3GB   77  
3GB  CCZ   CCZ   C  0  1  N  N  N    6.863  -104.638  -52.491  -25.529    6.205   0.196  CCZ   3GB   78  
3GB  CDA   CDA   C  0  1  N  N  N    5.829  -104.700  -53.613  -26.476    7.395   0.363  CDA   3GB   79  
3GB  CDB   CDB   C  0  1  N  N  N    4.460  -105.144  -53.083  -27.924    6.909   0.292  CDB   3GB   80  
3GB  CDC   CDC   C  0  1  N  N  N    3.612  -103.939  -52.639  -28.871    8.099   0.460  CDC   3GB   81  
3GB  H     H     H  0  1  N  N  N   -5.388   -93.829  -53.531    3.696   -2.431   1.058  H     3GB   82  
3GB  HN    HN    H  0  1  N  N  N   -3.327   -94.460  -54.716    2.499   -0.440  -0.708  HN    3GB   83  
3GB  HO    HO    H  0  1  N  N  N   -6.314   -94.166  -51.534    3.819   -4.937  -0.404  HO    3GB   84  
3GB  H1    H1    H  0  1  N  N  N    0.580   -90.064  -64.459   12.745    4.765   2.110  H1    3GB   85  
3GB  H2    H2    H  0  1  N  N  N   -1.126   -90.780  -66.099   12.965    6.813   0.753  H2    3GB   86  
3GB  HO2   HO2   H  0  1  N  N  N   -2.961   -90.142  -64.806   10.818    5.768   0.849  HO2   3GB   87  
3GB  H3    H3    H  0  1  N  N  N   -2.142   -92.690  -63.952   13.232    4.890  -1.605  H3    3GB   88  
3GB  HO3   HO3   H  0  1  N  N  N   -3.455   -93.344  -65.773   12.151    6.969  -2.079  HO3   3GB   89  
3GB  H4    H4    H  0  1  N  N  N   -1.323   -94.512  -65.269   15.527    5.772  -1.781  H4    3GB   90  
3GB  HO4   HO4   H  0  1  N  N  N   -0.125   -94.035  -67.224   15.110    7.883  -0.740  HO4   3GB   91  
3GB  H5    H5    H  0  1  N  N  N    0.329   -93.558  -63.716   15.167    3.758  -0.403  H5    3GB   92  
3GB  H6    H6    H  0  1  N  N  N    2.178   -94.702  -64.604   17.447    4.811  -0.541  H6    3GB   93  
3GB  H6A   H6A   H  0  1  N  N  N    0.876   -95.336  -65.667   17.094    5.685   0.969  H6A   3GB   94  
3GB  HO6   HO6   H  0  1  N  N  N    2.698   -94.539  -66.856   18.217    3.618   1.380  HO6   3GB   95  
3GB  HA    HA    H  0  1  N  N  N   -2.800   -93.178  -52.052    2.609   -3.187  -1.692  HA    3GB   96  
3GB  HB    HB    H  0  1  N  N  N   -4.603   -92.443  -54.440    5.032   -2.838  -1.742  HB    3GB   97  
3GB  HBA   HBA   H  0  1  N  N  N   -4.723   -91.643  -52.812    4.225   -1.424  -2.461  HBA   3GB   98  
3GB  HAL   HAL   H  0  1  N  N  N    0.927   -90.808  -58.862   11.417   -0.437   0.717  HAL   3GB   99  
3GB  HAM   HAM   H  0  1  N  N  N    0.547   -93.134  -60.853   12.566    1.607  -1.239  HAM   3GB  100  
3GB  HAN   HAN   H  0  1  N  N  N    2.708   -90.976  -60.968   13.789    0.312   1.242  HAN   3GB  101  
3GB  HAO   HAO   H  0  1  N  N  N    1.523   -89.951  -62.812   13.692    2.580   2.203  HAO   3GB  102  
3GB  HAP   HAP   H  0  1  N  N  N    0.947   -89.281  -60.483   11.770    1.081   2.582  HAP   3GB  103  
3GB  HAQ   HAQ   H  0  1  N  N  N   -0.161   -88.433  -62.727   11.708    3.451   3.414  HAQ   3GB  104  
3GB  HAQA  HAQA  H  0  0  N  N  N   -1.619   -89.265  -62.087   10.838    3.913   1.931  HAQA  3GB  105  
3GB  HOAR  HOAR  H  0  0  N  N  N    2.698   -93.609  -60.078   12.630   -0.669  -1.970  HOAR  3GB  106  
3GB  HOAS  HOAS  H  0  0  N  N  N    2.939   -91.956  -63.077   15.368    0.846  -0.429  HOAS  3GB  107  
3GB  HOAV  HOAV  H  0  0  N  N  N   -1.463   -87.054  -61.377    9.339    3.389   3.715  HOAV  3GB  108  
3GB  HAW   HAW   H  0  1  N  N  N   -2.662   -89.671  -56.080    6.869   -0.135   1.031  HAW   3GB  109  
3GB  HAX   HAX   H  0  1  N  N  N   -2.964   -92.026  -57.995    8.107    1.409  -1.296  HAX   3GB  110  
3GB  HAY   HAY   H  0  1  N  N  N   -0.313   -90.560  -57.472    9.234   -0.851   0.423  HAY   3GB  111  
3GB  HAZ   HAZ   H  0  1  N  N  N   -1.194   -93.272  -56.312    8.433   -0.794  -2.522  HAZ   3GB  112  
3GB  HBAA  HBAA  H  0  0  N  N  N    0.966   -93.279  -55.224   10.422   -2.214  -1.941  HBAA  3GB  113  
3GB  HBAB  HBAB  H  0  0  N  N  N    1.257   -92.914  -56.959    9.414   -3.080  -0.756  HBAB  3GB  114  
3GB  HBB   HBB   H  0  1  N  N  N   -2.917   -92.622  -55.386    6.174   -0.110  -1.942  HBB   3GB  115  
3GB  HOBD  HOBD  H  0  0  N  N  N   -4.814   -90.433  -55.537    5.003    1.229   0.425  HOBD  3GB  116  
3GB  HOBE  HOBE  H  0  0  N  N  N   -2.222   -90.343  -59.447    8.162    2.511   0.827  HOBE  3GB  117  
3GB  HOBH  HOBH  H  0  0  N  N  N    2.378   -91.455  -55.533    9.425   -4.171  -2.881  HOBH  3GB  118  
3GB  HBI   HBI   H  0  1  N  N  N  -16.746   -99.095  -45.749  -10.435  -15.693   1.020  HBI   3GB  119  
3GB  HBIA  HBIA  H  0  0  N  N  N  -15.043   -99.003  -45.187  -11.285  -14.564  -0.062  HBIA  3GB  120  
3GB  HBIB  HBIB  H  0  0  N  N  N  -15.555   -98.103  -46.655  -10.908  -16.213  -0.615  HBIB  3GB  121  
3GB  HBJ   HBJ   H  0  1  N  N  N  -15.486  -101.160  -46.355   -8.486  -15.695  -0.512  HBJ   3GB  122  
3GB  HBJA  HBJA  H  0  0  N  N  N  -15.998  -100.260  -47.823   -9.336  -14.566  -1.595  HBJA  3GB  123  
3GB  HBK   HBK   H  0  1  N  N  N  -13.658   -99.085  -47.615   -9.449  -12.896   0.235  HBK   3GB  124  
3GB  HBKA  HBKA  H  0  0  N  N  N  -13.240  -100.501  -46.569   -8.599  -14.025   1.318  HBKA  3GB  125  
3GB  HBL   HBL   H  0  1  N  N  N  -14.488  -101.493  -48.967   -6.649  -14.027  -0.215  HBL   3GB  126  
3GB  HBLA  HBLA  H  0  0  N  N  N  -13.218  -100.310  -49.446   -7.499  -12.898  -1.297  HBLA  3GB  127  
3GB  HBM   HBM   H  0  1  N  N  N  -11.867  -101.658  -47.511   -7.612  -11.228   0.533  HBM   3GB  128  
3GB  HBMA  HBMA  H  0  0  N  N  N  -12.973  -102.971  -48.076   -6.762  -12.357   1.615  HBMA  3GB  129  
3GB  HBN   HBN   H  0  1  N  N  N  -11.184  -103.312  -49.489   -4.813  -12.359   0.083  HBN   3GB  130  
3GB  HBNA  HBNA  H  0  0  N  N  N  -12.143  -102.142  -50.471   -5.663  -11.230  -0.999  HBNA  3GB  131  
3GB  HBO   HBO   H  0  1  N  N  N  -10.607  -100.454  -48.915   -5.776   -9.561   0.830  HBO   3GB  132  
3GB  HBOA  HBOA  H  0  0  N  N  N   -9.486  -101.841  -49.177   -4.926  -10.690   1.913  HBOA  3GB  133  
3GB  HBP   HBP   H  0  1  N  N  N  -10.887  -101.156  -51.644   -2.977  -10.691   0.380  HBP   3GB  134  
3GB  HBPA  HBPA  H  0  0  N  N  N  -10.045   -99.715  -50.961   -3.826   -9.562  -0.702  HBPA  3GB  135  
3GB  HBQ   HBQ   H  0  1  N  N  N   -8.711  -102.435  -51.336   -3.939   -7.893   1.128  HBQ   3GB  136  
3GB  HBQA  HBQA  H  0  0  N  N  N   -8.664  -101.125  -52.566   -3.090   -9.022   2.210  HBQA  3GB  137  
3GB  HBR   HBR   H  0  1  N  N  N   -8.014   -99.989  -49.995   -1.140   -9.024   0.678  HBR   3GB  138  
3GB  HBRA  HBRA  H  0  0  N  N  N   -7.005  -101.460  -50.242   -1.990   -7.895  -0.405  HBRA  3GB  139  
3GB  HBS   HBS   H  0  1  N  N  N   -5.671  -100.230  -51.539   -2.103   -6.225   1.425  HBS   3GB  140  
3GB  HBSA  HBSA  H  0  0  N  N  N   -7.029  -100.137  -52.728   -1.253   -7.354   2.508  HBSA  3GB  141  
3GB  HBT   HBT   H  0  1  N  N  N   -7.806   -98.055  -51.744    0.696   -7.356   0.975  HBT   3GB  142  
3GB  HBTA  HBTA  H  0  0  N  N  N   -6.579   -98.172  -50.434   -0.154   -6.227  -0.107  HBTA  3GB  143  
3GB  HBU   HBU   H  0  1  N  N  N   -4.776   -98.119  -52.204   -0.266   -4.557   1.723  HBU   3GB  144  
3GB  HBUA  HBUA  H  0  0  N  N  N   -6.055   -97.829  -53.435    0.583   -5.686   2.805  HBUA  3GB  145  
3GB  HBV   HBV   H  0  1  N  N  N   -6.521   -95.901  -51.472    2.608   -5.576   1.127  HBV   3GB  146  
3GB  HBW   HBW   H  0  1  N  N  N   -3.833   -96.034  -52.962    1.113   -2.938   1.004  HBW   3GB  147  
3GB  HCE   HCE   H  0  1  N  N  N   -2.023   -95.990  -55.390    0.051    0.123   0.268  HCE   3GB  148  
3GB  HCEA  HCEA  H  0  0  N  N  N   -0.504   -95.027  -55.531    0.053    0.373  -1.495  HCEA  3GB  149  
3GB  HCF   HCF   H  0  1  N  N  N    0.149   -97.303  -55.185   -1.754   -1.308  -1.735  HCF   3GB  150  
3GB  HCFA  HCFA  H  0  0  N  N  N    0.422   -96.438  -53.624   -1.756   -1.558   0.027  HCFA  3GB  151  
3GB  HCG   HCG   H  0  1  N  N  N   -1.912   -97.290  -52.943   -2.345    0.827   0.364  HCG   3GB  152  
3GB  HCGA  HCGA  H  0  0  N  N  N   -1.796   -98.392  -54.360   -2.342    1.077  -1.398  HCGA  3GB  153  
3GB  HCH   HCH   H  0  1  N  N  N    0.560   -98.995  -53.355   -4.149   -0.604  -1.639  HCH   3GB  154  
3GB  HCHA  HCHA  H  0  0  N  N  N   -0.121   -98.311  -51.834   -4.152   -0.854   0.123  HCHA  3GB  155  
3GB  HCI   HCI   H  0  1  N  N  N   -1.909   -99.914  -51.811   -4.740    1.531   0.461  HCI   3GB  156  
3GB  HCIA  HCIA  H  0  0  N  N  N   -1.537  -100.454  -53.485   -4.738    1.781  -1.302  HCIA  3GB  157  
3GB  HCJ   HCJ   H  0  1  N  N  N    0.257  -101.736  -52.822   -6.544    0.100  -1.542  HCJ   3GB  158  
3GB  HCJA  HCJA  H  0  0  N  N  N    0.692  -100.622  -51.477   -6.547   -0.150   0.220  HCJA  3GB  159  
3GB  HCK   HCK   H  0  1  N  N  N   -1.650  -101.388  -50.739   -7.135    2.235   0.557  HCK   3GB  160  
3GB  HCL   HCL   H  0  1  N  N  N   -0.829  -102.091  -49.110   -8.940    0.804  -1.446  HCL   3GB  161  
3GB  HCM   HCM   H  0  1  N  N  N    1.807  -102.857  -50.053   -9.531    2.939   0.654  HCM   3GB  162  
3GB  HCMA  HCMA  H  0  0  N  N  N    1.350  -101.156  -49.685   -9.528    3.189  -1.109  HCMA  3GB  163  
3GB  HCN   HCN   H  0  1  N  N  N    0.905  -101.622  -47.426  -11.335    1.508  -1.349  HCN   3GB  164  
3GB  HCNA  HCNA  H  0  0  N  N  N    0.625  -103.376  -47.738  -11.337    1.258   0.413  HCNA  3GB  165  
3GB  HCO   HCO   H  0  1  N  N  N    2.840  -103.892  -47.597  -11.926    3.643   0.750  HCO   3GB  166  
3GB  HCOA  HCOA  H  0  0  N  N  N    3.359  -102.338  -48.352  -11.924    3.893  -1.012  HCOA  3GB  167  
3GB  HCP   HCP   H  0  1  N  N  N    2.199  -101.637  -45.876  -13.730    2.212  -1.253  HCP   3GB  168  
3GB  HCPA  HCPA  H  0  0  N  N  N    3.214  -103.091  -45.546  -13.733    1.962   0.510  HCPA  3GB  169  
3GB  HCQ   HCQ   H  0  1  N  N  N    4.025  -100.391  -46.668  -14.321    4.347   0.847  HCQ   3GB  170  
3GB  HCQA  HCQA  H  0  0  N  N  N    4.696  -101.292  -45.256  -14.319    4.597  -0.916  HCQA  3GB  171  
3GB  HCR   HCR   H  0  1  N  N  N    4.997  -102.946  -47.577  -16.126    2.916  -1.156  HCR   3GB  172  
3GB  HCRA  HCRA  H  0  0  N  N  N    5.582  -101.291  -47.997  -16.128    2.666   0.606  HCRA  3GB  173  
3GB  HCS   HCS   H  0  1  N  N  N    6.776  -101.502  -45.617  -16.716    5.051   0.943  HCS   3GB  174  
3GB  HCSA  HCSA  H  0  0  N  N  N    6.625  -103.266  -45.972  -16.714    5.301  -0.819  HCSA  3GB  175  
3GB  HCT   HCT   H  0  1  N  N  N    7.808  -101.287  -47.962  -18.521    3.620  -1.060  HCT   3GB  176  
3GB  HCTA  HCTA  H  0  0  N  N  N    8.804  -102.106  -46.693  -18.523    3.370   0.702  HCTA  3GB  177  
3GB  HCU   HCU   H  0  1  N  N  N    8.135  -104.308  -47.616  -19.112    5.755   1.040  HCU   3GB  178  
3GB  HCUA  HCUA  H  0  0  N  N  N    7.185  -103.472  -48.900  -19.109    6.005  -0.723  HCUA  3GB  179  
3GB  HCV   HCV   H  0  1  N  N  N    9.600  -102.240  -49.200  -20.916    4.324  -0.963  HCV   3GB  180  
3GB  HCVA  HCVA  H  0  0  N  N  N   10.135  -103.863  -48.617  -20.919    4.074   0.799  HCVA  3GB  181  
3GB  HCW   HCW   H  0  1  N  N  N   10.096  -104.127  -50.942  -21.507    6.459   1.136  HCW   3GB  182  
3GB  HCWA  HCWA  H  0  0  N  N  N    8.489  -104.779  -50.432  -21.505    6.709  -0.626  HCWA  3GB  183  
3GB  HCX   HCX   H  0  1  N  N  N    7.542  -102.455  -50.934  -23.312    5.028  -0.867  HCX   3GB  184  
3GB  HCXA  HCXA  H  0  0  N  N  N    9.124  -102.090  -51.728  -23.314    4.778   0.896  HCXA  3GB  185  
3GB  HCY   HCY   H  0  1  N  N  N    7.459  -102.778  -53.396  -23.902    7.163   1.233  HCY   3GB  186  
3GB  HCYA  HCYA  H  0  0  N  N  N    8.772  -104.011  -53.264  -23.900    7.413  -0.530  HCYA  3GB  187  
3GB  HCZ   HCZ   H  0  1  N  N  N    7.371  -105.611  -52.421  -25.707    5.732  -0.770  HCZ   3GB  188  
3GB  HCZA  HCZA  H  0  0  N  N  N    6.348  -104.412  -51.546  -25.709    5.482   0.992  HCZA  3GB  189  
3GB  HDA   HDA   H  0  1  N  N  N    5.730  -103.701  -54.062  -26.298    7.867   1.329  HDA   3GB  190  
3GB  HDAA  HDAA  H  0  0  N  N  N    6.169  -105.422  -54.371  -26.295    8.117  -0.433  HDAA  3GB  191  
3GB  HDB   HDB   H  0  1  N  N  N    3.926  -105.679  -53.882  -28.102    6.436  -0.674  HDB   3GB  192  
3GB  HDBA  HDBA  H  0  0  N  N  N    4.612  -105.809  -52.220  -28.105    6.186   1.089  HDBA  3GB  193  
3GB  HDC   HDC   H  0  1  N  N  N    2.639  -104.292  -52.265  -28.691    8.821  -0.336  HDC   3GB  194  
3GB  HDCA  HDCA  H  0  0  N  N  N    4.137  -103.396  -51.839  -29.903    7.752   0.409  HDCA  3GB  195  
3GB  HDCB  HDCB  H  0  0  N  N  N    3.454  -103.267  -53.495  -28.693    8.571   1.426  HDCB  3GB  196  
3GB  HCLA  HCLA  H  0  0  N  N  N   -0.231  -103.563  -50.048   -8.942    0.554   0.317  HCLA  3GB  197  
3GB  HCKA  HCKA  H  0  0  N  N  N   -1.055  -102.858  -51.675   -7.133    2.485  -1.205  HCKA  3GB  198  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
3GB  C    O     SING  N  N    1  
3GB  C    CA    SING  N  N    2  
3GB  C    CBW   SING  N  N    3  
3GB  N    CA    SING  N  N    4  
3GB  N    CCC   SING  N  N    5  
3GB  C1   O1    SING  N  N    6  
3GB  C1   C2    SING  N  N    7  
3GB  C1   O5    SING  N  N    8  
3GB  O1   CAO   SING  N  N    9  
3GB  C2   O2    SING  N  N   10  
3GB  C2   C3    SING  N  N   11  
3GB  C3   O3    SING  N  N   12  
3GB  C3   C4    SING  N  N   13  
3GB  C4   O4    SING  N  N   14  
3GB  C4   C5    SING  N  N   15  
3GB  C5   O5    SING  N  N   16  
3GB  C5   C6    SING  N  N   17  
3GB  C6   O6    SING  N  N   18  
3GB  CA   CB    SING  N  N   19  
3GB  CB   OBC   SING  N  N   20  
3GB  CAL  CAM   SING  N  N   21  
3GB  CAL  OAU   SING  N  N   22  
3GB  CAL  OBF   SING  N  N   23  
3GB  CAM  CAN   SING  N  N   24  
3GB  CAM  OAR   SING  N  N   25  
3GB  CAN  CAO   SING  N  N   26  
3GB  CAN  OAS   SING  N  N   27  
3GB  CAO  CAP   SING  N  N   28  
3GB  CAP  CAQ   SING  N  N   29  
3GB  CAP  OAU   SING  N  N   30  
3GB  CAQ  OAV   SING  N  N   31  
3GB  CAW  CAX   SING  N  N   32  
3GB  CAW  CBB   SING  N  N   33  
3GB  CAW  OBD   SING  N  N   34  
3GB  CAX  CAY   SING  N  N   35  
3GB  CAX  OBE   SING  N  N   36  
3GB  CAY  CAZ   SING  N  N   37  
3GB  CAY  OBF   SING  N  N   38  
3GB  CAZ  CBA   SING  N  N   39  
3GB  CAZ  OBG   SING  N  N   40  
3GB  CBA  OBH   SING  N  N   41  
3GB  CBB  OBC   SING  N  N   42  
3GB  CBB  OBG   SING  N  N   43  
3GB  CBI  CBJ   SING  N  N   44  
3GB  CBJ  CBK   SING  N  N   45  
3GB  CBK  CBL   SING  N  N   46  
3GB  CBL  CBM   SING  N  N   47  
3GB  CBM  CBN   SING  N  N   48  
3GB  CBN  CBO   SING  N  N   49  
3GB  CBO  CBP   SING  N  N   50  
3GB  CBP  CBQ   SING  N  N   51  
3GB  CBQ  CBR   SING  N  N   52  
3GB  CBR  CBS   SING  N  N   53  
3GB  CBS  CBT   SING  N  N   54  
3GB  CBT  CBU   SING  N  N   55  
3GB  CBU  CBV   SING  N  N   56  
3GB  CBV  CBW   DOUB  N  E   57  
3GB  CCC  OCD   DOUB  N  N   58  
3GB  CCC  CCE   SING  N  N   59  
3GB  CCE  CCF   SING  N  N   60  
3GB  CCF  CCG   SING  N  N   61  
3GB  CCG  CCH   SING  N  N   62  
3GB  CCH  CCI   SING  N  N   63  
3GB  CCI  CCJ   SING  N  N   64  
3GB  CCJ  CCK   SING  N  N   65  
3GB  CCK  CCL   SING  N  N   66  
3GB  CCL  CCM   SING  N  N   67  
3GB  CCM  CCN   SING  N  N   68  
3GB  CCN  CCO   SING  N  N   69  
3GB  CCO  CCP   SING  N  N   70  
3GB  CCP  CCQ   SING  N  N   71  
3GB  CCQ  CCR   SING  N  N   72  
3GB  CCR  CCS   SING  N  N   73  
3GB  CCS  CCT   SING  N  N   74  
3GB  CCT  CCU   SING  N  N   75  
3GB  CCU  CCV   SING  N  N   76  
3GB  CCV  CCW   SING  N  N   77  
3GB  CCW  CCX   SING  N  N   78  
3GB  CCX  CCY   SING  N  N   79  
3GB  CCY  CCZ   SING  N  N   80  
3GB  CCZ  CDA   SING  N  N   81  
3GB  CDA  CDB   SING  N  N   82  
3GB  CDB  CDC   SING  N  N   83  
3GB  C    H     SING  N  N   84  
3GB  N    HN    SING  N  N   85  
3GB  O    HO    SING  N  N   86  
3GB  C1   H1    SING  N  N   87  
3GB  C2   H2    SING  N  N   88  
3GB  O2   HO2   SING  N  N   89  
3GB  C3   H3    SING  N  N   90  
3GB  O3   HO3   SING  N  N   91  
3GB  C4   H4    SING  N  N   92  
3GB  O4   HO4   SING  N  N   93  
3GB  C5   H5    SING  N  N   94  
3GB  C6   H6    SING  N  N   95  
3GB  C6   H6A   SING  N  N   96  
3GB  O6   HO6   SING  N  N   97  
3GB  CA   HA    SING  N  N   98  
3GB  CB   HB    SING  N  N   99  
3GB  CB   HBA   SING  N  N  100  
3GB  CAL  HAL   SING  N  N  101  
3GB  CAM  HAM   SING  N  N  102  
3GB  CAN  HAN   SING  N  N  103  
3GB  CAO  HAO   SING  N  N  104  
3GB  CAP  HAP   SING  N  N  105  
3GB  CAQ  HAQ   SING  N  N  106  
3GB  CAQ  HAQA  SING  N  N  107  
3GB  OAR  HOAR  SING  N  N  108  
3GB  OAS  HOAS  SING  N  N  109  
3GB  OAV  HOAV  SING  N  N  110  
3GB  CAW  HAW   SING  N  N  111  
3GB  CAX  HAX   SING  N  N  112  
3GB  CAY  HAY   SING  N  N  113  
3GB  CAZ  HAZ   SING  N  N  114  
3GB  CBA  HBAA  SING  N  N  115  
3GB  CBA  HBAB  SING  N  N  116  
3GB  CBB  HBB   SING  N  N  117  
3GB  OBD  HOBD  SING  N  N  118  
3GB  OBE  HOBE  SING  N  N  119  
3GB  OBH  HOBH  SING  N  N  120  
3GB  CBI  HBI   SING  N  N  121  
3GB  CBI  HBIA  SING  N  N  122  
3GB  CBI  HBIB  SING  N  N  123  
3GB  CBJ  HBJ   SING  N  N  124  
3GB  CBJ  HBJA  SING  N  N  125  
3GB  CBK  HBK   SING  N  N  126  
3GB  CBK  HBKA  SING  N  N  127  
3GB  CBL  HBL   SING  N  N  128  
3GB  CBL  HBLA  SING  N  N  129  
3GB  CBM  HBM   SING  N  N  130  
3GB  CBM  HBMA  SING  N  N  131  
3GB  CBN  HBN   SING  N  N  132  
3GB  CBN  HBNA  SING  N  N  133  
3GB  CBO  HBO   SING  N  N  134  
3GB  CBO  HBOA  SING  N  N  135  
3GB  CBP  HBP   SING  N  N  136  
3GB  CBP  HBPA  SING  N  N  137  
3GB  CBQ  HBQ   SING  N  N  138  
3GB  CBQ  HBQA  SING  N  N  139  
3GB  CBR  HBR   SING  N  N  140  
3GB  CBR  HBRA  SING  N  N  141  
3GB  CBS  HBS   SING  N  N  142  
3GB  CBS  HBSA  SING  N  N  143  
3GB  CBT  HBT   SING  N  N  144  
3GB  CBT  HBTA  SING  N  N  145  
3GB  CBU  HBU   SING  N  N  146  
3GB  CBU  HBUA  SING  N  N  147  
3GB  CBV  HBV   SING  N  N  148  
3GB  CBW  HBW   SING  N  N  149  
3GB  CCE  HCE   SING  N  N  150  
3GB  CCE  HCEA  SING  N  N  151  
3GB  CCF  HCF   SING  N  N  152  
3GB  CCF  HCFA  SING  N  N  153  
3GB  CCG  HCG   SING  N  N  154  
3GB  CCG  HCGA  SING  N  N  155  
3GB  CCH  HCH   SING  N  N  156  
3GB  CCH  HCHA  SING  N  N  157  
3GB  CCI  HCI   SING  N  N  158  
3GB  CCI  HCIA  SING  N  N  159  
3GB  CCJ  HCJ   SING  N  N  160  
3GB  CCJ  HCJA  SING  N  N  161  
3GB  CCK  HCK   SING  N  N  162  
3GB  CCL  HCL   SING  N  N  163  
3GB  CCM  HCM   SING  N  N  164  
3GB  CCM  HCMA  SING  N  N  165  
3GB  CCN  HCN   SING  N  N  166  
3GB  CCN  HCNA  SING  N  N  167  
3GB  CCO  HCO   SING  N  N  168  
3GB  CCO  HCOA  SING  N  N  169  
3GB  CCP  HCP   SING  N  N  170  
3GB  CCP  HCPA  SING  N  N  171  
3GB  CCQ  HCQ   SING  N  N  172  
3GB  CCQ  HCQA  SING  N  N  173  
3GB  CCR  HCR   SING  N  N  174  
3GB  CCR  HCRA  SING  N  N  175  
3GB  CCS  HCS   SING  N  N  176  
3GB  CCS  HCSA  SING  N  N  177  
3GB  CCT  HCT   SING  N  N  178  
3GB  CCT  HCTA  SING  N  N  179  
3GB  CCU  HCU   SING  N  N  180  
3GB  CCU  HCUA  SING  N  N  181  
3GB  CCV  HCV   SING  N  N  182  
3GB  CCV  HCVA  SING  N  N  183  
3GB  CCW  HCW   SING  N  N  184  
3GB  CCW  HCWA  SING  N  N  185  
3GB  CCX  HCX   SING  N  N  186  
3GB  CCX  HCXA  SING  N  N  187  
3GB  CCY  HCY   SING  N  N  188  
3GB  CCY  HCYA  SING  N  N  189  
3GB  CCZ  HCZ   SING  N  N  190  
3GB  CCZ  HCZA  SING  N  N  191  
3GB  CDA  HDA   SING  N  N  192  
3GB  CDA  HDAA  SING  N  N  193  
3GB  CDB  HDB   SING  N  N  194  
3GB  CDB  HDBA  SING  N  N  195  
3GB  CDC  HDC   SING  N  N  196  
3GB  CDC  HDCA  SING  N  N  197  
3GB  CDC  HDCB  SING  N  N  198  
3GB  CCL  HCLA  SING  N  N  199  
3GB  CCK  HCKA  SING  N  N  200  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
3GB  SMILES            ACDLabs               12.01  "O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC"  
3GB  InChI             InChI                 1.03   "InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1"  
3GB  InChIKey          InChI                 1.03   YWHNDSBMLSKIRV-MMYBRHQRSA-N  
3GB  SMILES_CANONICAL  CACTVS                3.370  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC"  
3GB  SMILES            CACTVS                3.370  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC"  
3GB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"  
3GB  SMILES            "OpenEye OEToolkits"  1.7.2  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
3GB  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide"  
3GB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]hexacosanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
3GB  "Create component"  2011-08-04  PDBJ  
3GB  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3GB
_pdbx_chem_comp_synonyms.name        Globotrihexosylceramide
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
