data_NCG
# 
_chem_comp.id                                    NCG 
_chem_comp.name                                  "[(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C45 H52 N4 O18 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NCSI-GLU; NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-26 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        968.975 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
NCG C1    C1     C 0 1 Y N N -3.481  0.448  4.473  1.095  -3.658 -0.907 C1    NCG 1   
NCG C2    C2     C 0 1 Y N N -3.320  -0.595 3.615  1.951  -4.750 -0.968 C2    NCG 2   
NCG C3    C3     C 0 1 Y N N -3.303  -1.875 4.076  2.438  -5.088 -2.220 C3    NCG 3   
NCG C4    C4     C 0 1 Y N N -3.441  -2.127 5.457  2.087  -4.357 -3.376 C4    NCG 4   
NCG C5    C5     C 0 1 Y N N -3.592  -1.080 6.312  1.236  -3.264 -3.314 C5    NCG 5   
NCG C6    C6     C 0 1 Y N N -3.623  0.200  5.853  0.747  -2.923 -2.059 C6    NCG 6   
NCG C7    C7     C 0 1 N N N -3.155  -3.143 3.393  3.337  -6.168 -2.594 C7    NCG 7   
NCG C8    C8     C 0 1 N N N -3.209  -4.166 4.348  3.528  -6.109 -3.921 C8    NCG 8   
NCG C9    C9     C 0 1 N N R -3.390  -3.572 5.724  2.774  -4.964 -4.571 C9    NCG 9   
NCG C10   C10    C 0 1 N N S -3.767  1.486  6.552  -0.171 -1.783 -1.719 C10   NCG 10  
NCG C11   C11    C 0 1 N N S -3.111  2.484  5.597  -0.632 -2.167 -0.291 C11   NCG 11  
NCG C12   C12    C 0 1 N N R -3.525  1.900  4.246  0.449  -3.082 0.317  C12   NCG 12  
NCG C13   C13    C 0 1 N N R -4.694  -4.051 6.364  3.706  -3.988 -5.280 C13   NCG 13  
NCG O14   O14    O 0 1 N N N -5.797  -3.418 5.763  2.980  -2.843 -5.722 O14   NCG 14  
NCG C15   C15    C 0 1 N N N -6.375  -2.672 6.734  3.547  -2.428 -6.895 C15   NCG 15  
NCG O16   O16    O 0 1 N N N -5.805  -2.728 7.961  4.437  -3.358 -7.355 O16   NCG 16  
NCG C17   C17    C 0 1 N N N -4.749  -3.650 7.839  4.283  -4.523 -6.557 C17   NCG 17  
NCG O19   O19    O 0 1 N N N -7.358  -1.974 6.518  3.292  -1.372 -7.455 O19   NCG 18  
NCG O26   O26    O 0 1 N N N -1.711  2.465  5.737  -1.847 -2.919 -0.388 O26   NCG 19  
NCG C27   C27    C 0 1 N N N -1.294  3.247  6.761  -2.902 -2.263 -0.934 C27   NCG 20  
NCG O28   O28    O 0 1 N N N -2.122  3.523  7.622  -2.907 -1.112 -1.341 O28   NCG 21  
NCG O29   O29    O 0 1 N N N -2.283  -3.883 6.531  1.810  -5.446 -5.498 O29   NCG 22  
NCG C68   C68    C 0 1 Y N N 0.084   3.723  6.844  -4.094 -3.147 -0.976 C68   NCG 23  
NCG C69   C69    C 0 1 Y N N 1.678   2.504  3.754  -3.778 -4.796 -4.295 C69   NCG 24  
NCG C70   C70    C 0 1 Y N N 0.705   2.734  4.710  -3.496 -3.974 -3.202 C70   NCG 25  
NCG C71   C71    C 0 1 Y N N 1.047   3.466  5.857  -4.345 -3.954 -2.084 C71   NCG 26  
NCG C72   C72    C 0 1 Y N N 2.374   3.949  6.009  -5.495 -4.778 -2.072 C72   NCG 27  
NCG C73   C73    C 0 1 Y N N 3.346   3.702  5.028  -5.763 -5.599 -3.180 C73   NCG 28  
NCG C74   C74    C 0 1 Y N N 2.967   2.979  3.912  -4.909 -5.606 -4.284 C74   NCG 29  
NCG C75   C75    C 0 1 Y N N 0.470   4.478  7.937  -4.931 -3.126 0.128  C75   NCG 30  
NCG C76   C76    C 0 1 Y N N 1.761   4.949  8.086  -6.062 -3.937 0.138  C76   NCG 31  
NCG C77   C77    C 0 1 Y N N 2.740   4.688  7.145  -6.344 -4.758 -0.954 C77   NCG 32  
NCG O82   O82    O 0 1 N N N -0.453  4.780  8.917  -4.680 -2.334 1.208  O82   NCG 33  
NCG C83   C83    C 0 1 N N N 4.763   4.205  5.168  -6.961 -6.495 -3.234 C83   NCG 34  
NCG O87   O87    O 0 1 N N N 1.391   1.793  2.607  -2.944 -4.806 -5.371 O87   NCG 35  
NCG C88   C88    C 0 1 N N N 0.137   1.160  2.694  -3.292 -5.668 -6.453 C88   NCG 36  
NCG C94   C94    C 0 1 N N R -6.399  3.063  2.281  2.120  -1.441 3.227  C94   NCG 37  
NCG C95   C95    C 0 1 N N R -5.172  2.206  2.594  1.112  -2.271 2.424  C95   NCG 38  
NCG O96   O96    O 0 1 N N N -5.447  0.846  2.360  0.975  -3.583 2.983  O96   NCG 39  
NCG C97   C97    C 0 1 N N R -6.476  0.335  3.173  2.206  -4.318 3.034  C97   NCG 40  
NCG C98   C98    C 0 1 N N R -7.604  2.566  3.080  3.464  -2.160 3.362  C98   NCG 41  
NCG C99   C99    C 0 1 N N R -7.784  1.063  2.861  3.240  -3.580 3.894  C99   NCG 42  
NCG OXS   O100   O 0 1 N N N -8.158  0.812  1.530  2.760  -3.518 5.240  OXS   NCG 43  
NCG CXU   C102   C 0 1 N N N -6.642  -1.159 2.895  1.881  -5.704 3.581  CXU   NCG 44  
NCG OXX   O105   O 0 1 N N N -4.840  2.310  3.958  1.412  -2.325 1.031  OXX   NCG 45  
NCG NX0   N108   N 0 1 N N N -6.132  4.458  2.572  2.313  -0.123 2.564  NX0   NCG 46  
NCG CX2   C110   C 0 1 N N N -5.803  5.007  3.874  3.176  0.820  3.323  CX2   NCG 47  
NCG OXA   O118   O 0 1 N N N -8.762  3.242  2.663  4.322  -1.471 4.267  OXA   NCG 48  
NCG N     N      N 0 1 N N N -7.258  2.437  9.095  0.052  2.859  -2.566 N     NCG 49  
NCG CA    CA     C 0 1 N N R -7.355  1.097  8.527  -0.345 2.366  -1.271 CA    NCG 50  
NCG CB    CB     C 0 1 N N N -6.040  0.663  7.879  -0.691 0.876  -1.295 CB    NCG 51  
NCG SG    SG     S 0 1 N N N -5.510  1.913  6.697  0.702  -0.188 -1.736 SG    NCG 52  
NCG C     C      C 0 1 N N N -7.721  0.058  9.588  0.739  2.720  -0.255 C     NCG 53  
NCG O5    O5     O 0 1 N N N -7.566  0.323  10.774 1.938  2.716  -0.525 O5    NCG 54  
NCG N1    N1     N 0 1 N N N -8.252  -1.232 9.193  0.210  3.016  0.994  N1    NCG 55  
NCG C21   C21    C 0 1 N N N -7.783  -2.291 10.079 1.037  3.357  2.128  C21   NCG 56  
NCG C22   C22    C 0 1 N N N -8.724  -2.532 11.261 1.235  4.842  2.148  C22   NCG 57  
NCG O2    O2     O 0 1 N N N -8.274  -2.639 12.395 0.767  5.647  1.357  O2    NCG 58  
NCG O3    O3     O 0 1 N N N -10.085 -2.643 11.056 2.028  5.190  3.194  O3    NCG 59  
NCG C20   C20    C 0 1 N N N -7.273  3.432  8.041  -0.858 3.346  -3.497 C20   NCG 60  
NCG O34   O34    O 0 1 N N N -7.971  3.256  7.050  -2.072 3.411  -3.326 O34   NCG 61  
NCG C18   C18    C 0 1 N N N -6.434  4.706  8.158  -0.166 3.826  -4.762 C18   NCG 62  
NCG C14   C14    C 0 1 N N N -4.980  4.371  8.492  -1.129 4.373  -5.817 C14   NCG 63  
NCG C16   C16    C 0 1 N N R -4.151  5.655  8.553  -0.431 4.820  -7.104 C16   NCG 64  
NCG C19   C19    C 0 1 N N N -3.777  6.132  7.148  -1.451 5.324  -8.106 C19   NCG 65  
NCG O1    O1     O 0 1 N N N -4.223  5.567  6.157  -1.683 4.814  -9.195 O1    NCG 66  
NCG O4    O4     O 0 1 N N N -2.933  7.213  6.990  -2.062 6.460  -7.680 O4    NCG 67  
NCG N2    N2     N 0 1 N N N -2.955  5.434  9.342  0.278  3.744  -7.747 N2    NCG 68  
NCG H8    H8     H 0 1 N N N -3.214  -0.406 2.557  2.221  -5.308 -0.079 H8    NCG 69  
NCG H2    H2     H 0 1 N N N -3.696  -1.277 7.369  0.968  -2.703 -4.201 H2    NCG 70  
NCG H6    H6     H 0 1 N N N -3.027  -3.287 2.331  3.758  -6.886 -1.909 H6    NCG 71  
NCG H5    H5     H 0 1 N N N -3.130  -5.227 4.161  4.148  -6.802 -4.473 H5    NCG 72  
NCG H12   H12    H 0 1 N N N -3.285  1.469  7.529  -1.017 -1.748 -2.414 H12   NCG 73  
NCG H11   H11    H 0 1 N N N -3.515  3.487  5.732  -0.853 -1.299 0.339  H11   NCG 74  
NCG H10   H10    H 0 1 N N N -2.843  2.197  3.449  0.030  -3.861 0.962  H10   NCG 75  
NCG H13   H13    H 0 1 N N N -4.788  -5.132 6.270  4.489  -3.643 -4.596 H13   NCG 76  
NCG H14A  H14A   H 0 0 N N N -4.949  -4.553 8.416  5.248  -5.015 -6.405 H14A  NCG 77  
NCG H14B  H14B   H 0 0 N N N -3.817  -3.198 8.179  3.612  -5.212 -7.082 H14B  NCG 78  
NCG H66   H66    H 0 1 N N N -2.202  -4.827 6.531  2.113  -6.321 -5.786 H66   NCG 79  
NCG H8B   "H8''" H 0 1 N N N -0.296  2.355  4.564  -2.603 -3.354 -3.245 H8B   NCG 80  
NCG H6B   "H6''" H 0 1 N N N 3.220   3.585  3.011  -5.123 -6.245 -5.137 H6B   NCG 81  
NCG H3B   "H3''" H 0 1 N N N 2.010   5.535  8.959  -6.732 -3.936 0.994  H3B   NCG 82  
NCG H4B   "H4''" H 0 1 N N N 3.605   4.191  7.643  -7.236 -5.377 -0.907 H4B   NCG 83  
NCG H92   H92    H 0 1 N N N -0.002  5.134  9.673  -4.893 -2.808 2.027  H92   NCG 84  
NCG HNM1  HNM1   H 0 0 N N N 5.178   4.384  4.187  -6.665 -7.501 -3.548 HNM1  NCG 85  
NCG HNM2  HNM2   H 0 0 N N N 5.359   3.464  5.681  -7.447 -6.560 -2.254 HNM2  NCG 86  
NCG HNM3  HNM3   H 0 0 N N N 4.769   5.127  5.732  -7.707 -6.111 -3.938 HNM3  NCG 87  
NCG H7M1  H7M1   H 0 0 N N N -0.022  0.517  1.829  -4.166 -6.264 -6.179 H7M1  NCG 88  
NCG H7M2  H7M2   H 0 0 N N N -0.662  1.901  2.722  -2.448 -6.324 -6.682 H7M2  NCG 89  
NCG H7M3  H7M3   H 0 0 N N N 0.078   0.548  3.595  -3.527 -5.061 -7.330 H7M3  NCG 90  
NCG "H2'" "H2'"  H 0 1 N N N -6.632  3.004  1.218  1.721  -1.214 4.222  "H2'" NCG 91  
NCG "H1'" "H1'"  H 0 1 N N N -4.343  2.545  1.972  0.126  -1.799 2.501  "H1'" NCG 92  
NCG "H5'" "H5'"  H 0 1 N N N -6.222  0.481  4.223  2.585  -4.440 2.012  "H5'" NCG 93  
NCG "H3'" "H3'"  H 0 1 N N N -7.439  2.772  4.138  3.972  -2.207 2.391  "H3'" NCG 94  
NCG "H4'" "H4'"  H 0 1 N N N -8.576  0.702  3.516  4.189  -4.127 3.923  "H4'" NCG 95  
NCG H104  H104   H 0 0 N N N -7.355  0.706  1.037  3.054  -4.335 5.670  H104  NCG 96  
NCG HFM1  HFM1   H 0 0 N N N -5.737  -1.699 3.174  1.116  -6.190 2.968  HFM1  NCG 97  
NCG HFM2  HFM2   H 0 0 N N N -6.835  -1.328 1.835  2.774  -6.336 3.583  HFM2  NCG 98  
NCG HFM3  HFM3   H 0 0 N N N -7.477  -1.562 3.468  1.507  -5.634 4.607  HFM3  NCG 99  
NCG H108  H108   H 0 0 N N N -5.246  4.556  2.119  2.716  -0.273 1.630  H108  NCG 100 
NCG H2M1  H2M1   H 0 0 N N N -4.746  4.826  4.069  2.778  1.819  3.139  H2M1  NCG 101 
NCG H2M2  H2M2   H 0 0 N N N -6.414  4.513  4.629  3.101  0.531  4.372  H2M2  NCG 102 
NCG H2M3  H2M3   H 0 0 N N N -6.007  6.078  3.865  4.186  0.698  2.930  H2M3  NCG 103 
NCG H120  H120   H 0 0 N N N -9.133  2.728  1.958  4.208  -1.894 5.133  H120  NCG 104 
NCG H9    H9     H 0 1 N N N -6.409  2.517  9.617  1.039  2.849  -2.809 H9    NCG 105 
NCG HA    HA     H 0 1 N N N -8.141  1.117  7.771  -1.247 2.932  -1.004 HA    NCG 106 
NCG HB1   HB1    H 0 1 N N N -5.299  0.509  8.664  -1.055 0.549  -0.316 HB1   NCG 107 
NCG HB2   HB2    H 0 1 N N N -6.168  -0.284 7.355  -1.488 0.689  -2.023 HB2   NCG 108 
NCG H3    H3     H 0 1 N N N -7.972  -1.435 8.255  -0.797 3.037  1.118  H3    NCG 109 
NCG H1    H1     H 0 1 N N N -6.789  -2.038 10.449 2.004  2.859  2.026  H1    NCG 110 
NCG H7    H7     H 0 1 N N N -7.698  -3.208 9.496  0.535  3.037  3.045  H7    NCG 111 
NCG H4    H4     H 0 1 N N N -10.470 -2.808 11.906 2.176  6.159  3.234  H4    NCG 112 
NCG H14   H14    H 0 1 N N N -6.855  5.343  8.936  0.441  3.013  -5.175 H14   NCG 113 
NCG H15   H15    H 0 1 N N N -6.479  5.249  7.214  0.522  4.628  -4.464 H15   NCG 114 
NCG H16   H16    H 0 1 N N N -4.570  3.704  7.734  -1.671 5.223  -5.383 H16   NCG 115 
NCG H17   H17    H 0 1 N N N -4.930  3.860  9.454  -1.888 3.614  -6.050 H17   NCG 116 
NCG H18   H18    H 0 1 N N N -4.716  6.437  9.059  0.311  5.604  -6.921 H18   NCG 117 
NCG H21   H21    H 0 1 N N N -2.273  6.955  6.360  -2.707 6.849  -8.308 H21   NCG 118 
NCG H19   H19    H 0 1 N N N -2.348  6.225  9.256  1.282  3.710  -7.678 H19   NCG 119 
NCG H20   H20    H 0 1 N N N -2.478  4.621  9.007  -0.207 3.168  -8.414 H20   NCG 120 
# 
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 
NCG C1  C2    DOUB Y N 1   
NCG C1  C6    SING Y N 2   
NCG C1  C12   SING N N 3   
NCG C2  C3    SING Y N 4   
NCG C2  H8    SING N N 5   
NCG C3  C4    DOUB Y N 6   
NCG C3  C7    SING N N 7   
NCG C4  C5    SING Y N 8   
NCG C4  C9    SING N N 9   
NCG C5  C6    DOUB Y N 10  
NCG C5  H2    SING N N 11  
NCG C6  C10   SING N N 12  
NCG C7  C8    DOUB N N 13  
NCG C7  H6    SING N N 14  
NCG C8  C9    SING N N 15  
NCG C8  H5    SING N N 16  
NCG C9  C13   SING N N 17  
NCG C9  O29   SING N N 18  
NCG C10 C11   SING N N 19  
NCG C10 SG    SING N N 20  
NCG C10 H12   SING N N 21  
NCG C11 C12   SING N N 22  
NCG C11 O26   SING N N 23  
NCG C11 H11   SING N N 24  
NCG C12 OXX   SING N N 25  
NCG C12 H10   SING N N 26  
NCG C13 O14   SING N N 27  
NCG C13 C17   SING N N 28  
NCG C13 H13   SING N N 29  
NCG O14 C15   SING N N 30  
NCG C15 O16   SING N N 31  
NCG C15 O19   DOUB N N 32  
NCG O16 C17   SING N N 33  
NCG C17 H14A  SING N N 34  
NCG C17 H14B  SING N N 35  
NCG O26 C27   SING N N 36  
NCG C27 O28   DOUB N N 37  
NCG C27 C68   SING N N 38  
NCG O29 H66   SING N N 39  
NCG C68 C71   SING Y N 40  
NCG C68 C75   DOUB Y N 41  
NCG C69 C70   DOUB Y N 42  
NCG C69 C74   SING Y N 43  
NCG C69 O87   SING N N 44  
NCG C70 C71   SING Y N 45  
NCG C70 H8B   SING N N 46  
NCG C71 C72   DOUB Y N 47  
NCG C72 C73   SING Y N 48  
NCG C72 C77   SING Y N 49  
NCG C73 C74   DOUB Y N 50  
NCG C73 C83   SING N N 51  
NCG C74 H6B   SING N N 52  
NCG C75 C76   SING Y N 53  
NCG C75 O82   SING N N 54  
NCG C76 C77   DOUB Y N 55  
NCG C76 H3B   SING N N 56  
NCG C77 H4B   SING N N 57  
NCG O82 H92   SING N N 58  
NCG C83 HNM1  SING N N 59  
NCG C83 HNM2  SING N N 60  
NCG C83 HNM3  SING N N 61  
NCG O87 C88   SING N N 62  
NCG C88 H7M1  SING N N 63  
NCG C88 H7M2  SING N N 64  
NCG C88 H7M3  SING N N 65  
NCG C94 C95   SING N N 66  
NCG C94 C98   SING N N 67  
NCG C94 NX0   SING N N 68  
NCG C94 "H2'" SING N N 69  
NCG C95 O96   SING N N 70  
NCG C95 OXX   SING N N 71  
NCG C95 "H1'" SING N N 72  
NCG O96 C97   SING N N 73  
NCG C97 C99   SING N N 74  
NCG C97 CXU   SING N N 75  
NCG C97 "H5'" SING N N 76  
NCG C98 C99   SING N N 77  
NCG C98 OXA   SING N N 78  
NCG C98 "H3'" SING N N 79  
NCG C99 OXS   SING N N 80  
NCG C99 "H4'" SING N N 81  
NCG OXS H104  SING N N 82  
NCG CXU HFM1  SING N N 83  
NCG CXU HFM2  SING N N 84  
NCG CXU HFM3  SING N N 85  
NCG NX0 CX2   SING N N 86  
NCG NX0 H108  SING N N 87  
NCG CX2 H2M1  SING N N 88  
NCG CX2 H2M2  SING N N 89  
NCG CX2 H2M3  SING N N 90  
NCG OXA H120  SING N N 91  
NCG N   CA    SING N N 92  
NCG N   C20   SING N N 93  
NCG N   H9    SING N N 94  
NCG CA  CB    SING N N 95  
NCG CA  C     SING N N 96  
NCG CA  HA    SING N N 97  
NCG CB  SG    SING N N 98  
NCG CB  HB1   SING N N 99  
NCG CB  HB2   SING N N 100 
NCG C   O5    DOUB N N 101 
NCG C   N1    SING N N 102 
NCG N1  C21   SING N N 103 
NCG N1  H3    SING N N 104 
NCG C21 C22   SING N N 105 
NCG C21 H1    SING N N 106 
NCG C21 H7    SING N N 107 
NCG C22 O2    DOUB N N 108 
NCG C22 O3    SING N N 109 
NCG O3  H4    SING N N 110 
NCG C20 O34   DOUB N N 111 
NCG C20 C18   SING N N 112 
NCG C18 C14   SING N N 113 
NCG C18 H14   SING N N 114 
NCG C18 H15   SING N N 115 
NCG C14 C16   SING N N 116 
NCG C14 H16   SING N N 117 
NCG C14 H17   SING N N 118 
NCG C16 C19   SING N N 119 
NCG C16 N2    SING N N 120 
NCG C16 H18   SING N N 121 
NCG C19 O1    DOUB N N 122 
NCG C19 O4    SING N N 123 
NCG O4  H21   SING N N 124 
NCG N2  H19   SING N N 125 
NCG N2  H20   SING N N 126 
# 
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 
NCG SMILES           ACDLabs              10.04 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C"                                                                                                                                                                                                                                                                                      
NCG SMILES_CANONICAL CACTVS               3.341 "CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25"                                                                                                                                                                                                                            
NCG SMILES           CACTVS               3.341 "CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25"                                                                                                                                                                                                                                               
NCG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)O[C@H]3[C@@H](c4cc5c(cc4[C@@H]3SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@](C=C5)([C@H]6COC(=O)O6)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)NC)O)OC"                                                                                                                                                                                                                              
NCG SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)OC3C(c4cc5c(cc4C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C=C5)(C6COC(=O)O6)O)OC7C(C(C(C(O7)C)O)O)NC)O)OC"                                                                                                                                                                                                                                                                                  
NCG InChI            InChI                1.03  "InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1" 
NCG InChIKey         InChI                1.03  HZICOJKOTQKXNL-RKDHACFISA-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 
NCG "SYSTEMATIC NAME" ACDLabs              10.04 "D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine"                                                                    
NCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(1S,2S,3R,7R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-methylamino-oxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-1-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NCG "Create component"  2002-09-26 RCSB 
NCG "Modify descriptor" 2011-06-04 RCSB 
NCG "Modify synonyms"   2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 NCG NCSI-GLU                                   ? ? 
2 NCG "NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE" ? ? 
# 
