data_CCG
# 
_chem_comp.id                                    CCG 
_chem_comp.name                                  "CALICHEAMICIN GAMMA-1" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H74 I N3 O21 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}-4-HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12-[(METHOXYCARBONYL)AMINO]-13-[2-(METHYLTRISULFANYL)ETHYL]-11-OXOBICYCLO[7.3.1]TRIDEC-1(12)-ENE-3,7-DIYN-2-YL]OXY}-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]AMINO}OXY)-4-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL] 4-{[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-4-METHOXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5,6-DIMETHOXY-2-METHYLBENZENECARBOTHIOATE'
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1368.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CCG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2GKC 
_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 
CCG OCD  OCD  O 0 1 N N N 20.217 -1.210  5.086  5.737   3.394  -2.875 OCD  CCG 1   
CCG CBC  CBC  C 0 1 N N N 6.810  -2.757  6.023  -4.298  4.061  0.677  CBC  CCG 2   
CCG CAN  CAN  C 0 1 N N S 11.103 -4.096  4.146  1.611   4.467  1.292  CAN  CCG 3   
CCG CCV  CCV  C 0 1 N N N 17.943 -14.411 2.370  7.730   0.893  -2.643 CCV  CCG 4   
CCG SDF  SDF  S 0 1 N N N 18.619 -12.776 2.578  6.444   0.016  -3.576 SDF  CCG 5   
CCG SDE  SDE  S 0 1 N N N 20.100 -13.175 3.923  6.313   -1.704 -2.470 SDE  CCG 6   
CCG SDD  SDD  S 0 1 N N N 21.715 -13.613 2.755  4.869   -1.152 -1.123 SDD  CCG 7   
CCG CCU  CCU  C 0 1 N N N 22.506 -11.986 2.480  3.399   -1.831 -1.942 CCU  CCG 8   
CCG CCT  CCT  C 0 1 N N N 21.650 -11.050 1.623  3.325   -3.316 -1.692 CCT  CCG 9   
CCG CCS  CCS  C 0 1 N N N 22.300 -9.669  1.496  2.426   -3.805 -0.834 CCS  CCG 10  
CCG CCR  CCR  C 0 1 N N N 21.962 -8.589  2.311  1.974   -3.026 0.273  CCR  CCG 11  
CCG CCQ  CCQ  C 0 1 N N N 22.985 -7.736  2.722  1.448   -3.642 1.360  CCQ  CCG 12  
CCG NDC  NDC  N 0 1 N N N 23.227 -7.388  3.988  0.981   -2.873 2.433  NDC  CCG 13  
CCG CCW  CCW  C 0 1 N N N 22.540 -7.837  5.039  1.523   -3.025 3.658  CCW  CCG 14  
CCG ODA  ODA  O 0 1 N N N 22.807 -7.463  6.180  2.477   -3.762 3.813  ODA  CCG 15  
CCG ODB  ODB  O 0 1 N N N 21.519 -8.720  4.861  1.008   -2.360 4.709  ODB  CCG 16  
CCG CCX  CCX  C 0 1 N N N 20.908 -9.090  6.101  1.591   -2.524 6.028  CCX  CCG 17  
CCG CCP  CCP  C 0 1 N N N 23.932 -7.402  1.760  1.366   -5.051 1.423  CCP  CCG 18  
CCG OCZ  OCZ  O 0 1 N N N 24.434 -6.279  1.793  0.860   -5.565 2.400  OCZ  CCG 19  
CCG CCO  CCO  C 0 1 N N N 24.368 -8.367  0.654  1.884   -5.936 0.323  CCO  CCG 20  
CCG CCN  CCN  C 0 1 N N R 23.329 -9.461  0.373  1.859   -5.204 -1.015 CCN  CCG 21  
CCG OCY  OCY  O 0 1 N N N 23.710 -10.561 -0.453 2.599   -5.908 -1.998 OCY  CCG 22  
CCG CCM  CCM  C 0 1 N N N 22.471 -8.768  -0.597 0.453   -5.022 -1.460 CCM  CCG 23  
CCG CCL  CCL  C 0 1 N N N 21.679 -8.190  -1.331 -0.469  -4.322 -1.775 CCL  CCG 24  
CCG CCK  CCK  C 0 1 N N N 20.625 -7.513  -2.025 -1.283  -3.322 -2.390 CCK  CCG 25  
CCG CCJ  CCJ  C 0 1 N N N 19.548 -7.137  -1.229 -1.033  -2.011 -2.295 CCJ  CCG 26  
CCG CCI  CCI  C 0 1 N N N 19.675 -7.481  0.154  0.070   -1.469 -1.572 CCI  CCG 27  
CCG CCH  CCH  C 0 1 N N N 19.972 -7.819  1.291  0.942   -1.164 -0.814 CCH  CCG 28  
CCG CCG  CCG  C 0 1 N N R 20.491 -8.248  2.597  2.009   -1.523 0.169  CCG  CCG 29  
CCG OAG  OAG  O 0 1 N N N 20.392 -7.138  3.507  3.285   -1.090 -0.308 OAG  CCG 30  
CCG CAA  CAA  C 0 1 N N S 19.062 -6.988  4.038  4.162   -1.070 0.819  CAA  CCG 31  
CCG CAB  CAB  C 0 1 N N R 18.924 -5.608  4.670  5.188   0.053  0.646  CAB  CCG 32  
CCG CAC  CAC  C 0 1 N N S 17.487 -5.398  5.158  6.144   0.045  1.844  CAC  CCG 33  
CCG OAI  OAI  O 0 1 N N N 17.337 -4.053  5.612  7.011   1.178  1.772  OAI  CCG 34  
CCG OAH  OAH  O 0 1 N N N 19.820 -5.418  5.775  4.513   1.311  0.581  OAH  CCG 35  
CCG CBV  CBV  C 0 1 N N S 21.092 -4.875  5.386  4.527   1.717  -0.789 CBV  CCG 36  
CCG CBW  CBW  C 0 1 N N N 20.957 -3.514  4.699  4.390   3.239  -0.869 CBW  CCG 37  
CCG CBX  CBX  C 0 1 N N S 20.292 -2.524  5.663  4.441   3.668  -2.340 CBX  CCG 38  
CCG CCC  CCC  C 0 1 N N N 19.158 -1.135  4.127  6.495   4.599  -2.759 CCC  CCG 39  
CCG OCF  OCF  O 0 1 N N N 21.920 -4.722  6.553  3.444   1.097  -1.478 OCF  CCG 40  
CCG CBZ  CBZ  C 0 1 N N N 21.322 -3.867  7.543  3.598   1.381  -2.868 CBZ  CCG 41  
CCG CBY  CBY  C 0 1 N N S 21.097 -2.465  6.967  3.384   2.875  -3.118 CBY  CCG 42  
CCG NCE  NCE  N 0 1 N N N 20.447 -1.587  7.953  3.518   3.157  -4.554 NCE  CCG 43  
CCG CCA  CCA  C 0 1 N N N 19.080 -2.020  8.288  2.178   3.012  -5.139 CCA  CCG 44  
CCG CCB  CCB  C 0 1 N N N 18.480 -1.079  9.337  2.220   3.413  -6.615 CCB  CCG 45  
CCG OAK  OAK  O 0 1 N N N 18.102 -7.128  2.978  3.403   -0.851 2.007  OAK  CCG 46  
CCG CAE  CAE  C 0 1 N N R 16.742 -7.061  3.441  4.282   -1.017 3.118  CAE  CCG 47  
CCG CAF  CAF  C 0 1 N N N 15.797 -7.325  2.269  3.473   -0.982 4.416  CAF  CCG 48  
CCG CAD  CAD  C 0 1 N N S 16.489 -5.671  4.029  5.317   0.110  3.132  CAD  CCG 49  
CCG NAJ  NAJ  N 0 1 N N N 15.110 -5.568  4.530  4.631   1.406  3.211  NAJ  CCG 50  
CCG OAR  OAR  O 0 1 N N N 14.809 -4.169  4.824  3.633   1.420  2.142  OAR  CCG 51  
CCG CAL  CAL  C 0 1 N N S 13.406 -4.007  5.083  2.799   2.557  2.370  CAL  CCG 52  
CCG CAM  CAM  C 0 1 N N N 12.586 -4.296  3.823  2.478   3.229  1.033  CAM  CCG 53  
CCG OAS  OAS  O 0 1 N N N 10.827 -2.711  4.372  1.179   5.018  0.046  OAS  CCG 54  
CCG OAT  OAT  O 0 1 N N N 12.998 -4.902  6.131  1.590   2.139  3.002  OAT  CCG 55  
CCG CAP  CAP  C 0 1 N N R 11.637 -4.675  6.534  0.870   3.312  3.374  CAP  CCG 56  
CCG CAQ  CAQ  C 0 1 N N N 11.314 -5.629  7.683  -0.340  2.918  4.225  CAQ  CCG 57  
CCG CAO  CAO  C 0 1 N N S 10.680 -4.921  5.364  0.392   4.047  2.120  CAO  CCG 58  
CCG SAU  SAU  S 0 1 N N N 8.952  -4.548  5.843  -0.658  2.947  1.137  SAU  CCG 59  
CCG CBB  CBB  C 0 1 N N N 7.895  -5.165  4.589  -2.096  2.908  2.154  CBB  CCG 60  
CCG OBH  OBH  O 0 1 N N N 8.374  -5.911  3.737  -2.144  3.580  3.166  OBH  CCG 61  
CCG CAZ  CAZ  C 0 1 Y N N 6.408  -4.792  4.541  -3.241  2.060  1.778  CAZ  CCG 62  
CCG CBA  CBA  C 0 1 Y N N 5.902  -3.669  5.193  -4.313  2.605  1.063  CBA  CCG 63  
CCG CAV  CAV  C 0 1 Y N N 4.549  -3.346  5.082  -5.381  1.811  0.712  CAV  CCG 64  
CCG IBI  IBI  I 0 1 N N N 3.812  -1.580  5.938  -6.983  2.632  -0.359 IBI  CCG 65  
CCG CAY  CAY  C 0 1 Y N N 5.551  -5.588  3.784  -3.257  0.703  2.130  CAY  CCG 66  
CCG OBG  OBG  O 0 1 N N N 6.023  -6.694  3.148  -2.221  0.167  2.824  OBG  CCG 67  
CCG CBE  CBE  C 0 1 N N N 6.428  -6.393  1.810  -1.229  -0.204 1.865  CBE  CCG 68  
CCG CAX  CAX  C 0 1 Y N N 4.201  -5.269  3.677  -4.343  -0.087 1.777  CAX  CCG 69  
CCG OBF  OBF  O 0 1 N N N 3.384  -6.030  2.898  -4.367  -1.404 2.120  OBF  CCG 70  
CCG CBD  CBD  C 0 1 N N N 2.830  -7.127  3.631  -3.607  -2.102 1.132  CBD  CCG 71  
CCG CAW  CAW  C 0 1 Y N N 3.695  -4.146  4.329  -5.402  0.466  1.066  CAW  CCG 72  
CCG OBQ  OBQ  O 0 1 N N N 2.377  -3.827  4.206  -6.460  -0.310 0.716  OBQ  CCG 73  
CCG CBJ  CBJ  C 0 1 N N S 1.513  -4.603  5.056  -6.213  -0.768 -0.616 CBJ  CCG 74  
CCG OBU  OBU  O 0 1 N N N 0.402  -5.043  4.255  -5.124  -1.688 -0.607 OBU  CCG 75  
CCG CBN  CBN  C 0 1 N N S -0.592 -5.809  4.961  -4.795  -1.980 -1.963 CBN  CCG 76  
CCG CBO  CBO  C 0 1 N N N -0.067 -7.189  5.366  -3.511  -2.812 -2.008 CBO  CCG 77  
CCG CBM  CBM  C 0 1 N N R -1.136 -5.032  6.164  -5.934  -2.767 -2.616 CBM  CCG 78  
CCG OBT  OBT  O 0 1 N N N -1.874 -3.894  5.709  -6.159  -3.975 -1.887 OBT  CCG 79  
CCG CBL  CBL  C 0 1 N N R 0.001  -4.574  7.080  -7.206  -1.911 -2.597 CBL  CCG 80  
CCG OBS  OBS  O 0 1 N N N 0.622  -5.719  7.676  -8.312  -2.687 -3.064 OBS  CCG 81  
CCG CBP  CBP  C 0 1 N N N 1.166  -5.387  8.956  -9.221  -1.777 -3.686 CBP  CCG 82  
CCG CBK  CBK  C 0 1 N N R 1.017  -3.782  6.253  -7.469  -1.455 -1.158 CBK  CCG 83  
CCG OBR  OBR  O 0 1 N N N 2.114  -3.406  7.089  -7.781  -2.589 -0.346 OBR  CCG 84  
CCG HBC1 1HBC H 0 0 N N N 7.028  -3.236  6.989  -3.827  4.173  -0.300 HBC1 CCG 85  
CCG HBC2 2HBC H 0 0 N N N 7.751  -2.584  5.480  -5.320  4.436  0.632  HBC2 CCG 86  
CCG HBC3 3HBC H 0 0 N N N 6.304  -1.796  6.197  -3.735  4.628  1.418  HBC3 CCG 87  
CCG HAN  HAN  H 0 1 N N N 10.521 -4.444  3.280  2.190   5.211  1.840  HAN  CCG 88  
CCG HCV1 1HCV H 0 0 N N N 17.804 -14.617 1.299  7.863   1.892  -3.059 HCV1 CCG 89  
CCG HCV2 2HCV H 0 0 N N N 18.635 -15.151 2.799  7.430   0.972  -1.598 HCV2 CCG 90  
CCG HCV3 3HCV H 0 0 N N N 16.973 -14.475 2.885  8.668   0.343  -2.712 HCV3 CCG 91  
CCG HCU1 1HCU H 0 0 N N N 22.669 -11.509 3.458  3.462   -1.646 -3.014 HCU1 CCG 92  
CCG HCU2 2HCU H 0 0 N N N 23.450 -12.160 1.943  2.506   -1.351 -1.542 HCU2 CCG 93  
CCG HCT  HCT  H 0 1 N N N 20.711 -11.327 1.168  4.000   -3.984 -2.206 HCT  CCG 94  
CCG HNDC HNDC H 0 0 N N N 23.976 -6.747  4.150  0.267   -2.231 2.295  HNDC CCG 95  
CCG HCX1 1HCX H 0 0 N N N 21.681 -9.185  6.877  1.045   -1.912 6.746  HCX1 CCG 96  
CCG HCX2 2HCX H 0 0 N N N 20.184 -8.317  6.398  1.533   -3.571 6.324  HCX2 CCG 97  
CCG HCX3 3HCX H 0 0 N N N 20.389 -10.053 5.981  2.635   -2.211 6.005  HCX3 CCG 98  
CCG HCO1 1HCO H 0 0 N N N 24.521 -7.789  -0.269 1.260   -6.828 0.256  HCO1 CCG 99  
CCG HCO2 2HCO H 0 0 N N N 25.290 -8.863  0.991  2.908   -6.233 0.551  HCO2 CCG 100 
CCG HOCY HOCY H 0 0 N N N 24.149 -11.265 0.105  2.567   -5.377 -2.805 HOCY CCG 101 
CCG HCK  HCK  H 0 1 N N N 20.663 -7.310  -3.085 -2.143  -3.640 -2.960 HCK  CCG 102 
CCG HCJ  HCJ  H 0 1 N N N 18.683 -6.625  -1.624 -1.703  -1.326 -2.793 HCJ  CCG 103 
CCG HCG  HCG  H 0 1 N N N 19.951 -9.096  3.043  1.797   -1.071 1.137  HCG  CCG 104 
CCG HAA  HAA  H 0 1 N N N 18.881 -7.762  4.798  4.680   -2.026 0.892  HAA  CCG 105 
CCG HAB  HAB  H 0 1 N N N 19.182 -4.874  3.892  5.752   -0.106 -0.273 HAB  CCG 106 
CCG HAC  HAC  H 0 1 N N N 17.285 -6.098  5.982  6.737   -0.870 1.832  HAC  CCG 107 
CCG HOAI HOAI H 0 0 N N N 17.707 -3.969  6.538  7.502   1.104  0.942  HOAI CCG 108 
CCG HBV  HBV  H 0 1 N N N 21.544 -5.576  4.668  5.469   1.413  -1.246 HBV  CCG 109 
CCG HBW1 1HBW H 0 0 N N N 21.954 -3.142  4.420  3.439   3.543  -0.433 HBW1 CCG 110 
CCG HBW2 2HBW H 0 0 N N N 20.341 -3.618  3.794  5.209   3.709  -0.324 HBW2 CCG 111 
CCG HBX  HBX  H 0 1 N N N 19.268 -2.871  5.866  4.228   4.734  -2.418 HBX  CCG 112 
CCG HCC1 1HCC H 0 0 N N N 18.190 -1.116  4.649  5.960   5.414  -3.248 HCC1 CCG 113 
CCG HCC2 2HCC H 0 0 N N N 19.270 -0.219  3.529  6.638   4.839  -1.706 HCC2 CCG 114 
CCG HCC3 3HCC H 0 0 N N N 19.200 -2.013  3.466  7.466   4.466  -3.237 HCC3 CCG 115 
CCG HBZ1 1HBZ H 0 0 N N N 20.355 -4.291  7.851  2.865   0.810  -3.438 HBZ1 CCG 116 
CCG HBZ2 2HBZ H 0 0 N N N 21.996 -3.795  8.409  4.602   1.100  -3.186 HBZ2 CCG 117 
CCG HBY  HBY  H 0 1 N N N 22.082 -2.036  6.732  2.389   3.163  -2.781 HBY  CCG 118 
CCG HNCE HNCE H 0 0 N N N 20.400 -0.665  7.568  4.085   2.418  -4.943 HNCE CCG 119 
CCG HCA1 1HCA H 0 0 N N N 18.458 -1.999  7.381  1.478   3.656  -4.607 HCA1 CCG 120 
CCG HCA2 2HCA H 0 0 N N N 19.112 -3.042  8.693  1.855   1.975  -5.054 HCA2 CCG 121 
CCG HCB1 1HCB H 0 0 N N N 18.336 -1.625  10.281 2.920   2.770  -7.147 HCB1 CCG 122 
CCG HCB2 2HCB H 0 0 N N N 19.163 -0.233  9.504  1.226   3.306  -7.049 HCB2 CCG 123 
CCG HCB3 3HCB H 0 0 N N N 17.510 -0.703  8.980  2.544   4.451  -6.700 HCB3 CCG 124 
CCG HAE  HAE  H 0 1 N N N 16.564 -7.820  4.217  4.792   -1.977 3.035  HAE  CCG 125 
CCG HAF1 1HAF H 0 0 N N N 14.763 -7.388  2.638  2.965   -0.021 4.501  HAF1 CCG 126 
CCG HAF2 2HAF H 0 0 N N N 15.877 -6.504  1.542  2.735   -1.784 4.407  HAF2 CCG 127 
CCG HAF3 3HAF H 0 0 N N N 16.071 -8.273  1.783  4.143   -1.114 5.265  HAF3 CCG 128 
CCG HAD  HAD  H 0 1 N N N 16.626 -4.919  3.238  5.975   -0.008 3.994  HAD  CCG 129 
CCG HNAJ HNAJ H 0 0 N N N 15.042 -6.090  5.380  4.123   1.413  4.083  HNAJ CCG 130 
CCG HAL  HAL  H 0 1 N N N 13.229 -2.966  5.392  3.319   3.264  3.016  HAL  CCG 131 
CCG HAM1 1HAM H 0 0 N N N 12.759 -5.332  3.497  3.406   3.529  0.545  HAM1 CCG 132 
CCG HAM2 2HAM H 0 0 N N N 12.888 -3.614  3.015  1.937   2.532  0.394  HAM2 CCG 133 
CCG HOAS HOAS H 0 0 N N N 11.420 -2.354  5.095  1.976   5.256  -0.446 HOAS CCG 134 
CCG HAP  HAP  H 0 1 N N N 11.515 -3.631  6.858  1.521   3.968  3.952  HAP  CCG 135 
CCG HAQ1 1HAQ H 0 0 N N N 11.236 -6.656  7.297  -0.947  2.195  3.680  HAQ1 CCG 136 
CCG HAQ2 2HAQ H 0 0 N N N 12.114 -5.580  8.436  0.003   2.475  5.160  HAQ2 CCG 137 
CCG HAQ3 3HAQ H 0 0 N N N 10.359 -5.338  8.144  -0.937  3.805  4.440  HAQ3 CCG 138 
CCG HAO  HAO  H 0 1 N N N 10.730 -5.986  5.093  -0.176  4.932  2.407  HAO  CCG 139 
CCG HBE1 1HBE H 0 0 N N N 5.540  -6.316  1.166  -0.338  -0.560 2.382  HBE1 CCG 140 
CCG HBE2 2HBE H 0 0 N N N 6.973  -5.438  1.798  -1.620  -0.997 1.226  HBE2 CCG 141 
CCG HBE3 3HBE H 0 0 N N N 7.083  -7.194  1.436  -0.973  0.662  1.254  HBE3 CCG 142 
CCG HBD1 1HBD H 0 0 N N N 2.688  -7.985  2.957  -3.973  -1.838 0.139  HBD1 CCG 143 
CCG HBD2 2HBD H 0 0 N N N 3.516  -7.409  4.443  -2.557  -1.825 1.218  HBD2 CCG 144 
CCG HBD3 3HBD H 0 0 N N N 1.860  -6.831  4.056  -3.714  -3.176 1.284  HBD3 CCG 145 
CCG HBJ  HBJ  H 0 1 N N N 2.066  -5.461  5.466  -5.964  0.083  -1.250 HBJ  CCG 146 
CCG HBN  HBN  H 0 1 N N N -1.430 -5.979  4.269  -4.641  -1.048 -2.507 HBN  CCG 147 
CCG HBO1 1HBO H 0 0 N N N 0.059  -7.812  4.468  -3.635  -3.703 -1.392 HBO1 CCG 148 
CCG HBO2 2HBO H 0 0 N N N 0.902  -7.078  5.874  -3.305  -3.107 -3.036 HBO2 CCG 149 
CCG HBO3 3HBO H 0 0 N N N -0.785 -7.669  6.047  -2.681  -2.219 -1.625 HBO3 CCG 150 
CCG HBM  HBM  H 0 1 N N N -1.797 -5.699  6.737  -5.669  -3.006 -3.646 HBM  CCG 151 
CCG HOBT HOBT H 0 0 N N N -2.550 -3.629  6.399  -5.334  -4.478 -1.918 HOBT CCG 152 
CCG HBL  HBL  H 0 1 N N N -0.391 -3.930  7.881  -7.071  -1.042 -3.241 HBL  CCG 153 
CCG HBP1 1HBP H 0 0 N N N 2.260  -5.302  8.879  -9.548  -1.035 -2.957 HBP1 CCG 154 
CCG HBP2 2HBP H 0 0 N N N 0.747  -4.428  9.295  -8.723  -1.275 -4.516 HBP2 CCG 155 
CCG HBP3 3HBP H 0 0 N N N 0.910  -6.176  9.679  -10.086 -2.325 -4.060 HBP3 CCG 156 
CCG HBK  HBK  H 0 1 N N N 0.528  -2.879  5.859  -8.303  -0.754 -1.144 HBK  CCG 157 
CCG HOBR HOBR H 0 0 N N N 1.775  -2.846  7.844  -7.939  -2.257 0.548  HOBR CCG 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 
CCG OCD CBX  SING N N 1   
CCG OCD CCC  SING N N 2   
CCG CBC CBA  SING N N 3   
CCG CBC HBC1 SING N N 4   
CCG CBC HBC2 SING N N 5   
CCG CBC HBC3 SING N N 6   
CCG CAN CAM  SING N N 7   
CCG CAN OAS  SING N N 8   
CCG CAN CAO  SING N N 9   
CCG CAN HAN  SING N N 10  
CCG CCV SDF  SING N N 11  
CCG CCV HCV1 SING N N 12  
CCG CCV HCV2 SING N N 13  
CCG CCV HCV3 SING N N 14  
CCG SDF SDE  SING N N 15  
CCG SDE SDD  SING N N 16  
CCG SDD CCU  SING N N 17  
CCG CCU CCT  SING N N 18  
CCG CCU HCU1 SING N N 19  
CCG CCU HCU2 SING N N 20  
CCG CCT CCS  DOUB N N 21  
CCG CCT HCT  SING N N 22  
CCG CCS CCR  SING N N 23  
CCG CCS CCN  SING N N 24  
CCG CCR CCQ  DOUB N N 25  
CCG CCR CCG  SING N N 26  
CCG CCQ NDC  SING N N 27  
CCG CCQ CCP  SING N N 28  
CCG NDC CCW  SING N N 29  
CCG NDC HNDC SING N N 30  
CCG CCW ODA  DOUB N N 31  
CCG CCW ODB  SING N N 32  
CCG ODB CCX  SING N N 33  
CCG CCX HCX1 SING N N 34  
CCG CCX HCX2 SING N N 35  
CCG CCX HCX3 SING N N 36  
CCG CCP OCZ  DOUB N N 37  
CCG CCP CCO  SING N N 38  
CCG CCO CCN  SING N N 39  
CCG CCO HCO1 SING N N 40  
CCG CCO HCO2 SING N N 41  
CCG CCN OCY  SING N N 42  
CCG CCN CCM  SING N N 43  
CCG OCY HOCY SING N N 44  
CCG CCM CCL  TRIP N N 45  
CCG CCL CCK  SING N N 46  
CCG CCK CCJ  DOUB N Z 47  
CCG CCK HCK  SING N N 48  
CCG CCJ CCI  SING N N 49  
CCG CCJ HCJ  SING N N 50  
CCG CCI CCH  TRIP N N 51  
CCG CCH CCG  SING N N 52  
CCG CCG OAG  SING N N 53  
CCG CCG HCG  SING N N 54  
CCG OAG CAA  SING N N 55  
CCG CAA CAB  SING N N 56  
CCG CAA OAK  SING N N 57  
CCG CAA HAA  SING N N 58  
CCG CAB CAC  SING N N 59  
CCG CAB OAH  SING N N 60  
CCG CAB HAB  SING N N 61  
CCG CAC OAI  SING N N 62  
CCG CAC CAD  SING N N 63  
CCG CAC HAC  SING N N 64  
CCG OAI HOAI SING N N 65  
CCG OAH CBV  SING N N 66  
CCG CBV CBW  SING N N 67  
CCG CBV OCF  SING N N 68  
CCG CBV HBV  SING N N 69  
CCG CBW CBX  SING N N 70  
CCG CBW HBW1 SING N N 71  
CCG CBW HBW2 SING N N 72  
CCG CBX CBY  SING N N 73  
CCG CBX HBX  SING N N 74  
CCG CCC HCC1 SING N N 75  
CCG CCC HCC2 SING N N 76  
CCG CCC HCC3 SING N N 77  
CCG OCF CBZ  SING N N 78  
CCG CBZ CBY  SING N N 79  
CCG CBZ HBZ1 SING N N 80  
CCG CBZ HBZ2 SING N N 81  
CCG CBY NCE  SING N N 82  
CCG CBY HBY  SING N N 83  
CCG NCE CCA  SING N N 84  
CCG NCE HNCE SING N N 85  
CCG CCA CCB  SING N N 86  
CCG CCA HCA1 SING N N 87  
CCG CCA HCA2 SING N N 88  
CCG CCB HCB1 SING N N 89  
CCG CCB HCB2 SING N N 90  
CCG CCB HCB3 SING N N 91  
CCG OAK CAE  SING N N 92  
CCG CAE CAF  SING N N 93  
CCG CAE CAD  SING N N 94  
CCG CAE HAE  SING N N 95  
CCG CAF HAF1 SING N N 96  
CCG CAF HAF2 SING N N 97  
CCG CAF HAF3 SING N N 98  
CCG CAD NAJ  SING N N 99  
CCG CAD HAD  SING N N 100 
CCG NAJ OAR  SING N N 101 
CCG NAJ HNAJ SING N N 102 
CCG OAR CAL  SING N N 103 
CCG CAL CAM  SING N N 104 
CCG CAL OAT  SING N N 105 
CCG CAL HAL  SING N N 106 
CCG CAM HAM1 SING N N 107 
CCG CAM HAM2 SING N N 108 
CCG OAS HOAS SING N N 109 
CCG OAT CAP  SING N N 110 
CCG CAP CAQ  SING N N 111 
CCG CAP CAO  SING N N 112 
CCG CAP HAP  SING N N 113 
CCG CAQ HAQ1 SING N N 114 
CCG CAQ HAQ2 SING N N 115 
CCG CAQ HAQ3 SING N N 116 
CCG CAO SAU  SING N N 117 
CCG CAO HAO  SING N N 118 
CCG SAU CBB  SING N N 119 
CCG CBB OBH  DOUB N N 120 
CCG CBB CAZ  SING N N 121 
CCG CAZ CBA  DOUB Y N 122 
CCG CAZ CAY  SING Y N 123 
CCG CBA CAV  SING Y N 124 
CCG CAV IBI  SING N N 125 
CCG CAV CAW  DOUB Y N 126 
CCG CAY OBG  SING N N 127 
CCG CAY CAX  DOUB Y N 128 
CCG OBG CBE  SING N N 129 
CCG CBE HBE1 SING N N 130 
CCG CBE HBE2 SING N N 131 
CCG CBE HBE3 SING N N 132 
CCG CAX OBF  SING N N 133 
CCG CAX CAW  SING Y N 134 
CCG OBF CBD  SING N N 135 
CCG CBD HBD1 SING N N 136 
CCG CBD HBD2 SING N N 137 
CCG CBD HBD3 SING N N 138 
CCG CAW OBQ  SING N N 139 
CCG OBQ CBJ  SING N N 140 
CCG CBJ OBU  SING N N 141 
CCG CBJ CBK  SING N N 142 
CCG CBJ HBJ  SING N N 143 
CCG OBU CBN  SING N N 144 
CCG CBN CBO  SING N N 145 
CCG CBN CBM  SING N N 146 
CCG CBN HBN  SING N N 147 
CCG CBO HBO1 SING N N 148 
CCG CBO HBO2 SING N N 149 
CCG CBO HBO3 SING N N 150 
CCG CBM OBT  SING N N 151 
CCG CBM CBL  SING N N 152 
CCG CBM HBM  SING N N 153 
CCG OBT HOBT SING N N 154 
CCG CBL OBS  SING N N 155 
CCG CBL CBK  SING N N 156 
CCG CBL HBL  SING N N 157 
CCG OBS CBP  SING N N 158 
CCG CBP HBP1 SING N N 159 
CCG CBP HBP2 SING N N 160 
CCG CBP HBP3 SING N N 161 
CCG CBK OBR  SING N N 162 
CCG CBK HBK  SING N N 163 
CCG OBR HOBR SING N N 164 
# 
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 
CCG SMILES           ACDLabs              10.04 Ic2c(c(c(OC)c(OC)c2OC1OC(C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC7C(O)C(OC4OCC(NCC)C(OC)C4)C(OC6C#CC=CC#CC5(O)C(=C/CSSSC)\C6=C(NC(=O)OC)C(=O)C5)OC7C)C 
CCG InChI            InChI                1.02b 
;InChI=1/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18?/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55-/m1/s1/f/h58H
;
CCG InChIKey         InChI                1.02b HXCHCVDVKSCDHU-JRGWQQMKDS 
CCG SMILES_CANONICAL CACTVS               3.341 
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@H]6C#C\C=C/C#C[C@@]7(O)CC(=O)C(=C6/C7=C/CSSSC)NC(=O)OC 
CCG SMILES           CACTVS               3.341 CCN[CH]1CO[CH](C[CH]1OC)O[CH]2[CH](O)[CH](NO[CH]3C[CH](O)[CH](SC(=O)c4c(C)c(I)c(O[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5O)c(OC)c4OC)[CH](C)O3)[CH](C)O[CH]2O[CH]6C#CC=CC#C[C]7(O)CC(=O)C(=C6C7=CCSSSC)NC(=O)OC 
CCG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C\C=C/C#C[C@]4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)c6c(c(c(c(c6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O 
CCG SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)c6c(c(c(c(c6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)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 
CCG "SYSTEMATIC NAME" ACDLabs              10.04 
;S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,13Z)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name)
;
CCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-ethylamino-4-methoxy-oxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
;
# 
