data_GM3
# 
_chem_comp.id                                    GM3 
_chem_comp.name                                  "N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETRACOSANAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H99 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        842.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GM3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BV7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GM3 OBB  OBB  O 0 1 N N N 2.293  -13.322 16.406 5.406  1.158  1.294   OBB  GM3 1   
GM3 CBA  CBA  C 0 1 N N R 2.858  -12.106 15.903 5.321  2.462  1.876   CBA  GM3 2   
GM3 CBC  CBC  C 0 1 N N N 4.371  -12.231 15.869 4.906  2.309  3.348   CBC  GM3 3   
GM3 CBD  CBD  C 0 1 N N N 4.798  -12.548 14.451 4.868  3.601  4.169   CBD  GM3 4   
GM3 CBE  CBE  C 0 1 N N N 5.730  -13.754 14.419 4.538  3.430  5.655   CBE  GM3 5   
GM3 CBF  CBF  C 0 1 N N N 4.969  -15.070 14.511 4.434  4.758  6.408   CBF  GM3 6   
GM3 CBG  CBG  C 0 1 N N N 5.312  -15.926 13.313 4.182  4.586  7.909   CBG  GM3 7   
GM3 CBH  CBH  C 0 1 N N N ?      ?       ?      4.053  5.914  8.658   CBH  GM3 8   
GM3 CBI  CBI  C 0 1 N N N ?      ?       ?      3.791  5.686  10.149  CBI  GM3 9   
GM3 CBJ  CBJ  C 0 1 N N N ?      ?       ?      3.700  7.013  10.906  CBJ  GM3 10  
GM3 CBK  CBK  C 0 1 N N N ?      ?       ?      3.405  6.785  12.390  CBK  GM3 11  
GM3 CBL  CBL  C 0 1 N N N ?      ?       ?      3.272  8.083  13.192  CBL  GM3 12  
GM3 CBM  CBM  C 0 1 N N N ?      ?       ?      3.060  7.919  14.700  CBM  GM3 13  
GM3 CBN  CBN  C 0 1 N N N ?      ?       ?      2.997  9.248  15.455  CBN  GM3 14  
GM3 CBO  CBO  C 0 1 N N N ?      ?       ?      2.793  9.024  16.956  CBO  GM3 15  
GM3 CBP  CBP  C 0 1 N N N ?      ?       ?      2.693  10.354 17.705  CBP  GM3 16  
GM3 CBQ  CBQ  C 0 1 N N N ?      ?       ?      2.510  10.190 19.217  CBQ  GM3 17  
GM3 CB1  CB1  C 0 1 N N N ?      ?       ?      2.488  11.487 20.029  CB1  GM3 18  
GM3 CB2  CB2  C 0 1 N N N ?      ?       ?      2.369  11.265 21.528  CB2  GM3 19  
GM3 CAY  CAY  C 0 1 N N S 2.417  -10.923 16.758 4.377  3.331  1.022   CAY  GM3 20  
GM3 CAX  CAX  C 0 1 N N N 0.888  -10.803 16.848 2.960  2.748  0.978   CAX  GM3 21  
GM3 OAD  OAD  O 0 1 N N N 0.322  -10.066 15.754 2.110  3.574  0.190   OAD  GM3 22  
GM3 CAB  CAB  C 0 1 N N S -1.031 -10.409 15.395 0.797  3.026  0.091   CAB  GM3 23  
GM3 CAO  CAO  C 0 1 N N R -1.367 -9.687  14.088 -0.140 3.894  -0.752  CAO  GM3 24  
GM3 OAP  OAP  O 0 1 N N N -0.291 -8.786  13.816 0.471  4.214  -1.996  OAP  GM3 25  
GM3 CAQ  CAQ  C 0 1 N N S -2.766 -9.067  14.079 -0.519 5.184  -0.027  CAQ  GM3 26  
GM3 OAR  OAR  O 0 1 N N N -3.131 -8.847  12.714 -1.577 5.827  -0.740  OAR  GM3 27  
GM3 CAS  CAS  C 0 1 N N S -3.767 -10.019 14.739 -1.010 4.880  1.390   CAS  GM3 28  
GM3 O1   O1   O 0 1 N N N -5.104 -9.491  14.739 -1.145 6.118  2.085   O1   GM3 29  
GM3 CAT  CAT  C 0 1 N N R -3.390 -10.291 16.190 -0.032 3.957  2.131   CAT  GM3 30  
GM3 CAV  CAV  C 0 1 N N N -3.940 -11.631 16.682 -0.577 3.515  3.486   CAV  GM3 31  
GM3 OAW  OAW  O 0 1 N N N -4.318 -11.490 18.055 0.374  2.662  4.096   OAW  GM3 32  
GM3 OAU  OAU  O 0 1 N N N -1.977 -10.177 16.450 0.220  2.768  1.373   OAU  GM3 33  
GM3 NAZ  NAZ  N 0 1 N N N 2.946  -9.779  16.021 4.886  3.485  -0.321  NAZ  GM3 34  
GM3 CBR  CBR  C 0 1 N N N 3.735  -8.951  16.556 5.745  4.507  -0.696  CBR  GM3 35  
GM3 OBT  OBT  O 0 1 N N N 4.057  -9.088  17.823 6.170  5.386  0.050   OBT  GM3 36  
GM3 CBS  CBS  C 0 1 N N N 4.275  -7.789  15.736 6.109  4.417  -2.168  CBS  GM3 37  
GM3 CBU  CBU  C 0 1 N N N 5.540  -8.207  14.988 7.057  5.534  -2.606  CBU  GM3 38  
GM3 CBV  CBV  C 0 1 N N N 6.301  -7.006  14.431 7.428  5.466  -4.090  CBV  GM3 39  
GM3 CBW  CBW  C 0 1 N N N 7.823  -7.180  14.547 8.356  6.599  -4.536  CBW  GM3 40  
GM3 CBX  CBX  C 0 1 N N N 8.605  -6.019  13.914 8.721  6.526  -6.023  CBX  GM3 41  
GM3 CBY  CBY  C 0 1 N N N 10.111 -6.280  13.824 9.668  7.641  -6.478  CBY  GM3 42  
GM3 CBZ  CBZ  C 0 1 N N N 10.805 -5.292  12.884 9.974  7.589  -7.981  CBZ  GM3 43  
GM3 CCA  CCA  C 0 1 N N N 12.234 -5.696  12.491 10.935 8.692  -8.432  CCA  GM3 44  
GM3 CCB  CCB  C 0 1 N N N 13.119 -4.476  12.211 11.203 8.627  -9.938  CCB  GM3 45  
GM3 CCC  CCC  C 0 1 N N N 14.070 -4.670  11.026 12.183 9.700  -10.431 CCC  GM3 46  
GM3 CCD  CCD  C 0 1 N N N 14.597 -3.341  10.484 12.406 9.670  -11.945 CCD  GM3 47  
GM3 CCE  CCE  C 0 1 N N N 13.887 -2.918  9.198  13.419 10.729 -12.391 CCE  GM3 48  
GM3 CCF  CCF  C 0 1 N N N 14.512 -1.670  8.586  13.666 10.711 -13.905 CCF  GM3 49  
GM3 CCG  CCG  C 0 1 N N N 13.661 -0.428  8.827  14.689 11.760 -14.350 CCG  GM3 50  
GM3 CCH  CCH  C 0 1 N N N 13.610 0.529   7.641  14.962 11.760 -15.858 CCH  GM3 51  
GM3 CCI  CCI  C 0 1 N N N 14.675 1.617   7.715  16.009 12.796 -16.275 CCI  GM3 52  
GM3 CCJ  CCJ  C 0 1 N N N 14.221 2.875   6.976  16.288 12.814 -17.782 CCJ  GM3 53  
GM3 CCK  CCK  C 0 1 N N N 15.400 3.741   6.557  17.313 13.849 -18.262 CCK  GM3 54  
GM3 CCL  CCL  C 0 1 N N N 14.942 5.109   6.061  17.607 13.772 -19.762 CCL  GM3 55  
GM3 CCM  CCM  C 0 1 N N N 16.131 5.985   5.732  18.645 14.814 -20.184 CCM  GM3 56  
GM3 CCN  CCN  C 0 1 N N N ?      ?       ?      18.909 14.755 -21.689 CCN  GM3 57  
GM3 CCO  CCO  C 0 1 N N N ?      ?       ?      19.923 15.815 -22.120 CCO  GM3 58  
GM3 CCP  CCP  C 0 1 N N N ?      ?       ?      20.162 15.778 -23.621 CCP  GM3 59  
GM3 HBB  HBB  H 0 1 N N N 2.168  -13.934 15.690 5.779  1.280  0.409   HBB  GM3 60  
GM3 HBA  HBA  H 0 1 N N N 2.498  -11.927 14.879 6.329  2.888  1.826   HBA  GM3 61  
GM3 HBC1 1HBC H 0 0 N N N 4.830  -11.285 16.193 3.921  1.828  3.401   HBC1 GM3 62  
GM3 HBC2 2HBC H 0 0 N N N 4.697  -13.033 16.547 5.582  1.591  3.831   HBC2 GM3 63  
GM3 HBD1 1HBD H 0 0 N N N 3.904  -12.770 13.850 5.831  4.117  4.081   HBD1 GM3 64  
GM3 HBD2 2HBD H 0 0 N N N 5.334  -11.679 14.042 4.126  4.273  3.718   HBD2 GM3 65  
GM3 HBE1 1HBE H 0 0 N N N 6.291  -13.739 13.473 3.611  2.858  5.761   HBE1 GM3 66  
GM3 HBE2 2HBE H 0 0 N N N 6.401  -13.688 15.288 5.330  2.822  6.111   HBE2 GM3 67  
GM3 HBF1 1HBF H 0 0 N N N 5.254  -15.597 15.434 5.370  5.317  6.280   HBF1 GM3 68  
GM3 HBF2 2HBF H 0 0 N N N 3.887  -14.871 14.526 3.635  5.375  5.980   HBF2 GM3 69  
GM3 HBG1 1HBG H 0 0 N N N 6.350  -16.284 13.253 5.018  4.015  8.332   HBG1 GM3 70  
GM3 HBG2 2HBG H 0 0 N N N 4.841  -16.913 13.196 3.278  3.983  8.064   HBG2 GM3 71  
GM3 HBH1 1HBH H 0 0 N N N ?      ?       ?      3.232  6.505  8.237   HBH1 GM3 72  
GM3 HBH2 2HBH H 0 0 N N N ?      ?       ?      4.973  6.498  8.532   HBH2 GM3 73  
GM3 HBI1 1HBI H 0 0 N N N ?      ?       ?      4.596  5.075  10.574  HBI1 GM3 74  
GM3 HBI2 2HBI H 0 0 N N N ?      ?       ?      2.857  5.126  10.276  HBI2 GM3 75  
GM3 HBJ1 1HBJ H 0 0 N N N ?      ?       ?      4.643  7.563  10.799  HBJ1 GM3 76  
GM3 HBJ2 2HBJ H 0 0 N N N ?      ?       ?      2.912  7.627  10.457  HBJ2 GM3 77  
GM3 HBK1 1HBK H 0 0 N N N ?      ?       ?      2.498  6.180  12.500  HBK1 GM3 78  
GM3 HBK2 2HBK H 0 0 N N N ?      ?       ?      4.220  6.198  12.831  HBK2 GM3 79  
GM3 HBL1 1HBL H 0 0 N N N ?      ?       ?      2.434  8.665  12.787  HBL1 GM3 80  
GM3 HBL2 2HBL H 0 0 N N N ?      ?       ?      4.173  8.687  13.024  HBL2 GM3 81  
GM3 HBM1 1HBM H 0 0 N N N ?      ?       ?      2.119  7.376  14.851  HBM1 GM3 82  
GM3 HBM2 2HBM H 0 0 N N N ?      ?       ?      3.849  7.287  15.124  HBM2 GM3 83  
GM3 HBN1 1HBN H 0 0 N N N ?      ?       ?      3.924  9.812  15.300  HBN1 GM3 84  
GM3 HBN2 2HBN H 0 0 N N N ?      ?       ?      2.175  9.857  15.060  HBN2 GM3 85  
GM3 HBO1 1HBO H 0 0 N N N ?      ?       ?      1.880  8.438  17.109  HBO1 GM3 86  
GM3 HBO2 2HBO H 0 0 N N N ?      ?       ?      3.629  8.438  17.356  HBO2 GM3 87  
GM3 HBP1 1HBP H 0 0 N N N ?      ?       ?      1.874  10.954 17.290  HBP1 GM3 88  
GM3 HBP2 2HBP H 0 0 N N N ?      ?       ?      3.611  10.930 17.536  HBP2 GM3 89  
GM3 HBQ1 1HBQ H 0 0 N N N ?      ?       ?      1.575  9.647  19.405  HBQ1 GM3 90  
GM3 HBQ2 2HBQ H 0 0 N N N ?      ?       ?      3.318  9.550  19.594  HBQ2 GM3 91  
GM3 HB11 1HB1 H 0 0 N N N ?      ?       ?      1.631  12.086 19.697  HB11 GM3 92  
GM3 HB12 2HB1 H 0 0 N N N ?      ?       ?      3.381  12.086 19.817  HB12 GM3 93  
GM3 HB21 1HB2 H 0 0 N N N ?      ?       ?      1.499  10.646 21.766  HB21 GM3 94  
GM3 HB22 2HB2 H 0 0 N N N ?      ?       ?      3.262  10.779 21.933  HB22 GM3 95  
GM3 HB23 3HB2 H 0 0 N N N ?      ?       ?      2.253  12.224 22.042  HB23 GM3 96  
GM3 HAY  HAY  H 0 1 N N N 2.771  -11.011 17.796 4.326  4.345  1.436   HAY  GM3 97  
GM3 HAX1 1HAX H 0 0 N N N 0.460  -11.816 16.842 2.520  2.676  1.978   HAX1 GM3 98  
GM3 HAX2 2HAX H 0 0 N N N 0.651  -10.259 17.774 2.960  1.748  0.531   HAX2 GM3 99  
GM3 HAB  HAB  H 0 1 N N N -1.106 -11.494 15.233 0.920  2.059  -0.407  HAB  GM3 100 
GM3 HAO  HAO  H 0 1 N N N -1.440 -10.401 13.255 -1.056 3.333  -0.974  HAO  GM3 101 
GM3 HAP  HAP  H 0 1 N N N -0.272 -8.586  12.887 1.053  3.471  -2.221  HAP  GM3 102 
GM3 HAQ  HAQ  H 0 1 N N N -2.772 -8.121  14.640 0.319  5.891  -0.014  HAQ  GM3 103 
GM3 HAR  HAR  H 0 1 N N N -4.077 -8.798  12.643 -1.588 6.747  -0.439  HAR  GM3 104 
GM3 HAS  HAS  H 0 1 N N N -3.734 -10.944 14.144 -2.005 4.421  1.342   HAS  GM3 105 
GM3 H1   H1   H 0 1 N N N -5.399 -9.375  15.635 -1.556 6.739  1.465   H1   GM3 106 
GM3 HAT  HAT  H 0 1 N N N -3.873 -9.492  16.772 0.915  4.477  2.318   HAT  GM3 107 
GM3 HAV1 1HAV H 0 0 N N N -4.816 -11.917 16.082 -1.513 2.973  3.351   HAV1 GM3 108 
GM3 HAV2 2HAV H 0 0 N N N -3.173 -12.413 16.581 -0.743 4.384  4.121   HAV2 GM3 109 
GM3 HAW  HAW  H 0 1 N N N -3.538 -11.459 18.597 -0.102 1.868  4.393   HAW  GM3 110 
GM3 HAZ  HAZ  H 0 1 N N N 2.676  -9.648  15.067 4.600  2.811  -1.026  HAZ  GM3 111 
GM3 HBS1 1HBS H 0 0 N N N 3.512  -7.476  15.008 5.178  4.456  -2.743  HBS1 GM3 112 
GM3 HBS2 2HBS H 0 0 N N N 4.519  -6.957  16.413 6.577  3.441  -2.344  HBS2 GM3 113 
GM3 HBU1 1HBU H 0 0 N N N 6.198  -8.747  15.685 7.982  5.468  -2.020  HBU1 GM3 114 
GM3 HBU2 2HBU H 0 0 N N N 5.240  -8.842  14.142 6.614  6.511  -2.376  HBU2 GM3 115 
GM3 HBV1 1HBV H 0 0 N N N 6.042  -6.889  13.369 7.921  4.503  -4.268  HBV1 GM3 116 
GM3 HBV2 2HBV H 0 0 N N N 6.015  -6.121  15.018 6.514  5.470  -4.696  HBV2 GM3 117 
GM3 HBW1 1HBW H 0 0 N N N 8.086  -7.234  15.614 7.868  7.565  -4.365  HBW1 GM3 118 
GM3 HBW2 2HBW H 0 0 N N N 8.095  -8.099  14.007 9.269  6.593  -3.929  HBW2 GM3 119 
GM3 HBX1 1HBX H 0 0 N N N 8.222  -5.862  12.895 7.793  6.589  -6.606  HBX1 GM3 120 
GM3 HBX2 2HBX H 0 0 N N N 8.463  -5.139  14.558 9.158  5.544  -6.230  HBX2 GM3 121 
GM3 HBY1 1HBY H 0 0 N N N 10.547 -6.177  14.828 10.610 7.596  -5.920  HBY1 GM3 122 
GM3 HBY2 2HBY H 0 0 N N N 10.260 -7.294  13.425 9.209  8.611  -6.254  HBY2 GM3 123 
GM3 HBZ1 1HBZ H 0 0 N N N 10.207 -5.223  11.963 9.029  7.694  -8.529  HBZ1 GM3 124 
GM3 HBZ2 2HBZ H 0 0 N N N 10.881 -4.337  13.424 10.383 6.605  -8.240  HBZ2 GM3 125 
GM3 HCA1 1HCA H 0 0 N N N 12.677 -6.269  13.318 11.882 8.589  -7.894  HCA1 GM3 126 
GM3 HCA2 2HCA H 0 0 N N N 12.178 -6.296  11.570 10.515 9.671  -8.173  HCA2 GM3 127 
GM3 HCB1 1HCB H 0 0 N N N 12.464 -3.621  11.988 10.259 8.748  -10.483 HCB1 GM3 128 
GM3 HCB2 2HCB H 0 0 N N N 13.740 -4.312  13.104 11.593 7.635  -10.196 HCB2 GM3 129 
GM3 HCC1 1HCC H 0 0 N N N 14.925 -5.276  11.359 13.145 9.575  -9.918  HCC1 GM3 130 
GM3 HCC2 2HCC H 0 0 N N N 13.510 -5.167  10.220 11.793 10.682 -10.138 HCC2 GM3 131 
GM3 HCD1 1HCD H 0 0 N N N 14.435 -2.564  11.245 11.454 9.835  -12.462 HCD1 GM3 132 
GM3 HCD2 2HCD H 0 0 N N N 15.665 -3.469  10.255 12.767 8.678  -12.233 HCD2 GM3 133 
GM3 HCE1 1HCE H 0 0 N N N 13.958 -3.740  8.470  13.041 11.720 -12.112 HCE1 GM3 134 
GM3 HCE2 2HCE H 0 0 N N N 12.840 -2.689  9.445  14.368 10.590 -11.860 HCE2 GM3 135 
GM3 HCF1 1HCF H 0 0 N N N 15.501 -1.512  9.042  12.714 10.907 -14.414 HCF1 GM3 136 
GM3 HCF2 2HCF H 0 0 N N N 14.589 -1.825  7.500  13.987 9.708  -14.204 HCF2 GM3 137 
GM3 HCG1 1HCG H 0 0 N N N 12.634 -0.757  9.043  14.323 12.755 -14.068 HCG1 GM3 138 
GM3 HCG2 2HCG H 0 0 N N N 14.123 0.120   9.662  15.640 11.616 -13.825 HCG2 GM3 139 
GM3 HCH1 1HCH H 0 0 N N N 13.770 -0.051  6.720  14.011 11.967 -16.359 HCH1 GM3 140 
GM3 HCH2 2HCH H 0 0 N N N 12.627 1.023   7.653  15.280 10.761 -16.181 HCH2 GM3 141 
GM3 HCI1 1HCI H 0 0 N N N 14.858 1.868   8.770  16.955 12.577 -15.765 HCI1 GM3 142 
GM3 HCI2 2HCI H 0 0 N N N 15.595 1.243   7.241  15.707 13.795 -15.941 HCI2 GM3 143 
GM3 HCJ1 1HCJ H 0 0 N N N 13.667 2.574   6.075  15.346 12.982 -18.319 HCJ1 GM3 144 
GM3 HCJ2 2HCJ H 0 0 N N N 13.588 3.463   7.657  16.637 11.816 -18.077 HCJ2 GM3 145 
GM3 HCK1 1HCK H 0 0 N N N 16.062 3.882   7.424  16.925 14.847 -18.022 HCK1 GM3 146 
GM3 HCK2 2HCK H 0 0 N N N 15.927 3.234   5.735  18.246 13.742 -17.696 HCK2 GM3 147 
GM3 HCL1 1HCL H 0 0 N N N 14.332 4.977   5.155  17.984 12.775 -20.018 HCL1 GM3 148 
GM3 HCL2 2HCL H 0 0 N N N 14.353 5.594   6.854  16.680 13.926 -20.328 HCL2 GM3 149 
GM3 HCM1 1HCM H 0 0 N N N 16.763 6.842   6.009  19.581 14.641 -19.640 HCM1 GM3 150 
GM3 HCM2 2HCM H 0 0 N N N 17.213 6.113   5.581  18.292 15.816 -19.910 HCM2 GM3 151 
GM3 HCN1 1HCN H 0 0 N N N ?      ?       ?      19.284 13.759 -21.957 HCN1 GM3 152 
GM3 HCN2 2HCN H 0 0 N N N ?      ?       ?      17.969 14.902 -22.234 HCN2 GM3 153 
GM3 HCO1 1HCO H 0 0 N N N ?      ?       ?      20.875 15.653 -21.601 HCO1 GM3 154 
GM3 HCO2 2HCO H 0 0 N N N ?      ?       ?      19.564 16.811 -21.836 HCO2 GM3 155 
GM3 HCP1 1HCP H 0 0 N N N ?      ?       ?      20.888 16.545 -23.909 HCP1 GM3 156 
GM3 HCP2 2HCP H 0 0 N N N ?      ?       ?      20.556 14.805 -23.931 HCP2 GM3 157 
GM3 HCP3 3HCP H 0 0 N N N ?      ?       ?      19.234 15.964 -24.171 HCP3 GM3 158 
# 
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 
GM3 OBB CBA  SING N N 1   
GM3 OBB HBB  SING N N 2   
GM3 CBA CBC  SING N N 3   
GM3 CBA CAY  SING N N 4   
GM3 CBA HBA  SING N N 5   
GM3 CBC CBD  SING N N 6   
GM3 CBC HBC1 SING N N 7   
GM3 CBC HBC2 SING N N 8   
GM3 CBD CBE  SING N N 9   
GM3 CBD HBD1 SING N N 10  
GM3 CBD HBD2 SING N N 11  
GM3 CBE CBF  SING N N 12  
GM3 CBE HBE1 SING N N 13  
GM3 CBE HBE2 SING N N 14  
GM3 CBF CBG  SING N N 15  
GM3 CBF HBF1 SING N N 16  
GM3 CBF HBF2 SING N N 17  
GM3 CBG CBH  SING N N 18  
GM3 CBG HBG1 SING N N 19  
GM3 CBG HBG2 SING N N 20  
GM3 CBH CBI  SING N N 21  
GM3 CBH HBH1 SING N N 22  
GM3 CBH HBH2 SING N N 23  
GM3 CBI CBJ  SING N N 24  
GM3 CBI HBI1 SING N N 25  
GM3 CBI HBI2 SING N N 26  
GM3 CBJ CBK  SING N N 27  
GM3 CBJ HBJ1 SING N N 28  
GM3 CBJ HBJ2 SING N N 29  
GM3 CBK CBL  SING N N 30  
GM3 CBK HBK1 SING N N 31  
GM3 CBK HBK2 SING N N 32  
GM3 CBL CBM  SING N N 33  
GM3 CBL HBL1 SING N N 34  
GM3 CBL HBL2 SING N N 35  
GM3 CBM CBN  SING N N 36  
GM3 CBM HBM1 SING N N 37  
GM3 CBM HBM2 SING N N 38  
GM3 CBN CBO  SING N N 39  
GM3 CBN HBN1 SING N N 40  
GM3 CBN HBN2 SING N N 41  
GM3 CBO CBP  SING N N 42  
GM3 CBO HBO1 SING N N 43  
GM3 CBO HBO2 SING N N 44  
GM3 CBP CBQ  SING N N 45  
GM3 CBP HBP1 SING N N 46  
GM3 CBP HBP2 SING N N 47  
GM3 CBQ CB1  SING N N 48  
GM3 CBQ HBQ1 SING N N 49  
GM3 CBQ HBQ2 SING N N 50  
GM3 CB1 CB2  SING N N 51  
GM3 CB1 HB11 SING N N 52  
GM3 CB1 HB12 SING N N 53  
GM3 CB2 HB21 SING N N 54  
GM3 CB2 HB22 SING N N 55  
GM3 CB2 HB23 SING N N 56  
GM3 CAY CAX  SING N N 57  
GM3 CAY NAZ  SING N N 58  
GM3 CAY HAY  SING N N 59  
GM3 CAX OAD  SING N N 60  
GM3 CAX HAX1 SING N N 61  
GM3 CAX HAX2 SING N N 62  
GM3 OAD CAB  SING N N 63  
GM3 CAB CAO  SING N N 64  
GM3 CAB OAU  SING N N 65  
GM3 CAB HAB  SING N N 66  
GM3 CAO OAP  SING N N 67  
GM3 CAO CAQ  SING N N 68  
GM3 CAO HAO  SING N N 69  
GM3 OAP HAP  SING N N 70  
GM3 CAQ OAR  SING N N 71  
GM3 CAQ CAS  SING N N 72  
GM3 CAQ HAQ  SING N N 73  
GM3 OAR HAR  SING N N 74  
GM3 CAS O1   SING N N 75  
GM3 CAS CAT  SING N N 76  
GM3 CAS HAS  SING N N 77  
GM3 O1  H1   SING N N 78  
GM3 CAT CAV  SING N N 79  
GM3 CAT OAU  SING N N 80  
GM3 CAT HAT  SING N N 81  
GM3 CAV OAW  SING N N 82  
GM3 CAV HAV1 SING N N 83  
GM3 CAV HAV2 SING N N 84  
GM3 OAW HAW  SING N N 85  
GM3 NAZ CBR  SING N N 86  
GM3 NAZ HAZ  SING N N 87  
GM3 CBR OBT  DOUB N N 88  
GM3 CBR CBS  SING N N 89  
GM3 CBS CBU  SING N N 90  
GM3 CBS HBS1 SING N N 91  
GM3 CBS HBS2 SING N N 92  
GM3 CBU CBV  SING N N 93  
GM3 CBU HBU1 SING N N 94  
GM3 CBU HBU2 SING N N 95  
GM3 CBV CBW  SING N N 96  
GM3 CBV HBV1 SING N N 97  
GM3 CBV HBV2 SING N N 98  
GM3 CBW CBX  SING N N 99  
GM3 CBW HBW1 SING N N 100 
GM3 CBW HBW2 SING N N 101 
GM3 CBX CBY  SING N N 102 
GM3 CBX HBX1 SING N N 103 
GM3 CBX HBX2 SING N N 104 
GM3 CBY CBZ  SING N N 105 
GM3 CBY HBY1 SING N N 106 
GM3 CBY HBY2 SING N N 107 
GM3 CBZ CCA  SING N N 108 
GM3 CBZ HBZ1 SING N N 109 
GM3 CBZ HBZ2 SING N N 110 
GM3 CCA CCB  SING N N 111 
GM3 CCA HCA1 SING N N 112 
GM3 CCA HCA2 SING N N 113 
GM3 CCB CCC  SING N N 114 
GM3 CCB HCB1 SING N N 115 
GM3 CCB HCB2 SING N N 116 
GM3 CCC CCD  SING N N 117 
GM3 CCC HCC1 SING N N 118 
GM3 CCC HCC2 SING N N 119 
GM3 CCD CCE  SING N N 120 
GM3 CCD HCD1 SING N N 121 
GM3 CCD HCD2 SING N N 122 
GM3 CCE CCF  SING N N 123 
GM3 CCE HCE1 SING N N 124 
GM3 CCE HCE2 SING N N 125 
GM3 CCF CCG  SING N N 126 
GM3 CCF HCF1 SING N N 127 
GM3 CCF HCF2 SING N N 128 
GM3 CCG CCH  SING N N 129 
GM3 CCG HCG1 SING N N 130 
GM3 CCG HCG2 SING N N 131 
GM3 CCH CCI  SING N N 132 
GM3 CCH HCH1 SING N N 133 
GM3 CCH HCH2 SING N N 134 
GM3 CCI CCJ  SING N N 135 
GM3 CCI HCI1 SING N N 136 
GM3 CCI HCI2 SING N N 137 
GM3 CCJ CCK  SING N N 138 
GM3 CCJ HCJ1 SING N N 139 
GM3 CCJ HCJ2 SING N N 140 
GM3 CCK CCL  SING N N 141 
GM3 CCK HCK1 SING N N 142 
GM3 CCK HCK2 SING N N 143 
GM3 CCL CCM  SING N N 144 
GM3 CCL HCL1 SING N N 145 
GM3 CCL HCL2 SING N N 146 
GM3 CCM CCN  SING N N 147 
GM3 CCM HCM1 SING N N 148 
GM3 CCM HCM2 SING N N 149 
GM3 CCN CCO  SING N N 150 
GM3 CCN HCN1 SING N N 151 
GM3 CCN HCN2 SING N N 152 
GM3 CCO CCP  SING N N 153 
GM3 CCO HCO1 SING N N 154 
GM3 CCO HCO2 SING N N 155 
GM3 CCP HCP1 SING N N 156 
GM3 CCP HCP2 SING N N 157 
GM3 CCP HCP3 SING N N 158 
# 
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 
GM3 SMILES           ACDLabs              10.04 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC" 
GM3 SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" 
GM3 SMILES           CACTVS               3.341 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCCCC" 
GM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O" 
GM3 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCCC)O" 
GM3 InChI            InChI                1.03  
;InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50-/m0/s1
;
GM3 InChIKey         InChI                1.03  OOIZAFBOLVYGJT-HDTBOXPDSA-N 
# 
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 
GM3 "SYSTEMATIC NAME" ACDLabs              10.04 "N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide"                                  
GM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-icosan-2-yl]tetracosanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GM3 "Create component"  2005-06-23 EBI  
GM3 "Modify descriptor" 2011-06-04 RCSB 
# 
