data_CCI
# 
_chem_comp.id                                    CCI 
_chem_comp.name                                  "CALICHEAMICIN GAMMA-1-I" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H61 I N2 O17 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-10 
_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                        976.864 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CCI 
_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        ? 
_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 
CCI C1D  C1D  C 0 1 N N S -5.923  1.985  -11.561 -8.131  1.548  0.733  C1D  CCI 1   
CCI C2D  C2D  C 0 1 N N R -5.189  2.763  -10.469 -9.192  2.642  0.596  C2D  CCI 2   
CCI C3D  C3D  C 0 1 N N R -4.043  1.894  -9.953  -10.526 2.000  0.205  C3D  CCI 3   
CCI C4D  C4D  C 0 1 N N S -3.110  1.552  -11.129 -10.854 0.897  1.218  C4D  CCI 4   
CCI C5D  C5D  C 0 1 N N S -3.952  0.885  -12.231 -9.669  -0.066 1.308  C5D  CCI 5   
CCI C6D  C6D  C 0 1 N N N -3.153  0.589  -13.494 -10.001 -1.189 2.293  C6D  CCI 6   
CCI OCD  OCD  O 0 1 N N N -6.427  0.748  -11.076 -8.009  0.846  -0.506 OCD  CCI 7   
CCI O2D  O2D  O 0 1 N N N -4.638  3.946  -11.015 -9.338  3.327  1.842  O2D  CCI 8   
CCI O3D  O3D  O 0 1 N N N -3.343  2.531  -8.898  -11.559 2.987  0.219  O3D  CCI 9   
CCI O4D  O4D  O 0 1 N N N -2.118  0.637  -10.684 -12.018 0.185  0.792  O4D  CCI 10  
CCI OD   OD   O 0 1 N N N -5.035  1.717  -12.625 -8.511  0.634  1.760  OD   CCI 11  
CCI C7D  C7D  C 0 1 N N N -3.988  2.408  -7.640  -11.620 3.540  -1.097 C7D  CCI 12  
CCI C3C  C3C  C 0 1 Y N N -7.173  0.247  -8.785  -6.304  -0.804 -0.332 C3C  CCI 13  
CCI C4C  C4C  C 0 1 Y N N -7.456  0.709  -10.077 -6.704  0.494  -0.632 C4C  CCI 14  
CCI C5C  C5C  C 0 1 Y N N -8.732  1.170  -10.400 -5.771  1.432  -1.059 C5C  CCI 15  
CCI C6C  C6C  C 0 1 Y N N -9.656  1.418  -9.370  -4.435  1.076  -1.181 C6C  CCI 16  
CCI C1C  C1C  C 0 1 Y N N -9.319  1.160  -8.016  -4.035  -0.235 -0.884 C1C  CCI 17  
CCI C2C  C2C  C 0 1 Y N N -8.084  0.501  -7.739  -4.983  -1.170 -0.456 C2C  CCI 18  
CCI I    I    I 0 1 N N N -4.815  -1.699 -8.412  -7.719  -2.209 0.312  I    CCI 19  
CCI O5C  O5C  O 0 1 N N N -9.040  1.493  -11.784 -6.167  2.701  -1.351 O5C  CCI 20  
CCI C8C  C8C  C 0 1 N N N -8.880  0.549  -12.831 -6.610  2.694  -2.709 C8C  CCI 21  
CCI O6C  O6C  O 0 1 N N N -10.968 1.886  -9.745  -3.522  1.990  -1.598 O6C  CCI 22  
CCI C9C  C9C  C 0 1 N N N -11.122 3.185  -10.272 -2.980  2.598  -0.424 C9C  CCI 23  
CCI C7C  C7C  C 0 1 N N N -7.642  0.170  -6.325  -4.557  -2.578 -0.129 C7C  CCI 24  
CCI CBC  CBC  C 0 1 N N N -10.156 1.608  -6.958  -2.620  -0.623 -1.017 CBC  CCI 25  
CCI OBC  OBC  O 0 1 N N N -10.177 1.066  -5.856  -2.183  -0.967 -2.099 OBC  CCI 26  
CCI SBC  SBC  S 0 1 N N N -11.201 3.065  -7.021  -1.562  -0.591 0.391  SBC  CCI 27  
CCI C1B  C1B  C 0 1 N N S -15.329 3.584  -5.062  2.806   -0.570 -0.586 C1B  CCI 28  
CCI C2B  C2B  C 0 1 N N N -14.078 3.995  -4.230  1.907   -0.210 -1.772 C2B  CCI 29  
CCI C3B  C3B  C 0 1 N N S -12.875 4.209  -5.145  0.505   0.126  -1.251 C3B  CCI 30  
CCI C4B  C4B  C 0 1 N N S -12.621 2.889  -5.890  0.010   -1.039 -0.387 C4B  CCI 31  
CCI C5B  C5B  C 0 1 N N R -13.900 2.505  -6.649  1.052   -1.336 0.694  C5B  CCI 32  
CCI C6B  C6B  C 0 1 N N N -13.758 1.177  -7.395  0.553   -2.477 1.582  C6B  CCI 33  
CCI OAB  OAB  O 0 1 N N N -16.559 3.242  -4.323  4.124   -0.855 -1.059 OAB  CCI 34  
CCI O3B  O3B  O 0 1 N N N -13.241 5.239  -6.042  0.558   1.320  -0.468 O3B  CCI 35  
CCI OB   OB   O 0 1 N N N -14.976 2.378  -5.728  2.284   -1.716 0.084  OB   CCI 36  
CCI C1A  C1A  C 0 1 N N R -19.890 6.399  -2.078  9.023   -1.690 0.129  C1A  CCI 37  
CCI C2A  C2A  C 0 1 N N R -19.899 4.861  -2.105  8.818   -0.218 -0.236 C2A  CCI 38  
CCI C3A  C3A  C 0 1 N N S -18.512 4.299  -2.435  7.398   0.204  0.160  C3A  CCI 39  
CCI C4A  C4A  C 0 1 N N S -17.957 4.996  -3.687  6.402   -0.771 -0.476 C4A  CCI 40  
CCI C5A  C5A  C 0 1 N N R -17.947 6.508  -3.414  6.788   -2.201 -0.091 C5A  CCI 41  
CCI C6A  C6A  C 0 1 N N N -17.338 7.300  -4.577  5.780   -3.181 -0.695 C6A  CCI 42  
CCI ORA  ORA  O 0 1 N N N -21.209 6.902  -1.934  10.354  -2.084 -0.210 ORA  CCI 43  
CCI OEA  OEA  O 0 1 N N N -20.256 4.413  -0.802  9.769   0.586  0.465  OEA  CCI 44  
CCI O3A  O3A  O 0 1 N N N -18.625 2.904  -2.630  7.143   1.529  -0.309 O3A  CCI 45  
CCI NAB  NAB  N 0 1 N N N -16.608 4.578  -4.012  5.047   -0.478 0.012  NAB  CCI 46  
CCI OA   OA   O 0 1 N N N -19.278 6.951  -3.233  8.092   -2.499 -0.586 OA   CCI 47  
CCI CAN  CAN  C 0 1 N N N -22.032 6.633  -3.055  10.567  -3.368 0.379  CAN  CCI 48  
CCI C1E  C1E  C 0 1 N N S -21.553 3.844  -0.705  10.191  1.610  -0.438 C1E  CCI 49  
CCI C2E  C2E  C 0 1 N N N -21.504 2.370  -1.127  10.897  2.718  0.346  C2E  CCI 50  
CCI C3E  C3E  C 0 1 N N S -20.561 1.621  -0.175  12.100  2.121  1.085  C3E  CCI 51  
CCI C4E  C4E  C 0 1 N N S -21.081 1.792  1.253   12.976  1.374  0.073  C4E  CCI 52  
CCI C5E  C5E  C 0 1 N N N -21.191 3.288  1.577   12.112  0.367  -0.690 C5E  CCI 53  
CCI O3E  O3E  O 0 1 N N N -20.497 0.228  -0.431  12.853  3.168  1.700  O3E  CCI 54  
CCI C6E  C6E  C 0 1 N N N -19.709 -0.107 -1.564  12.314  3.350  3.011  C6E  CCI 55  
CCI N4E  N4E  N 0 1 N N N -20.183 1.075  2.186   14.049  0.663  0.782  N4E  CCI 56  
CCI C7E  C7E  C 0 1 N N N -20.641 0.912  3.585   15.148  0.493  -0.178 C7E  CCI 57  
CCI C8E  C8E  C 0 1 N N N -21.953 0.124  3.706   16.306  -0.245 0.499  C8E  CCI 58  
CCI OE   OE   O 0 1 N N N -22.024 3.934  0.631   11.084  1.054  -1.401 OE   CCI 59  
CCI H1D  H1D  H 0 1 N N N -6.780  2.611  -11.904 -7.173  2.001  0.988  H1D  CCI 60  
CCI H2D  H2D  H 0 1 N N N -5.898  3.023  -9.649  -8.887  3.349  -0.175 H2D  CCI 61  
CCI H3D  H3D  H 0 1 N N N -4.458  0.950  -9.529  -10.446 1.568  -0.792 H3D  CCI 62  
CCI H4D  H4D  H 0 1 N N N -2.619  2.474  -11.518 -11.037 1.343  2.196  H4D  CCI 63  
CCI H5D  H5D  H 0 1 N N N -4.310  -0.069 -11.779 -9.473  -0.493 0.325  H5D  CCI 64  
CCI H6D1 1H6D H 0 0 N N N -2.249  -0.021 -13.259 -10.310 -0.757 3.245  H6D1 CCI 65  
CCI H6D2 2H6D H 0 0 N N N -3.763  0.106  -14.292 -10.811 -1.798 1.891  H6D2 CCI 66  
CCI H6D3 3H6D H 0 0 N N N -2.656  1.511  -13.876 -9.119  -1.812 2.445  H6D3 CCI 67  
CCI HOD2 2HOD H 0 0 N N N -4.182  4.430  -10.336 -8.477  3.715  2.050  HOD2 CCI 68  
CCI HOD4 4HOD H 0 0 N N N -1.542  0.426  -11.410 -12.183 -0.501 1.453  HOD4 CCI 69  
CCI H7D1 1H7D H 0 0 N N N -4.180  1.337  -7.397  -10.659 3.989  -1.347 H7D1 CCI 70  
CCI H7D2 2H7D H 0 0 N N N -3.437  2.909  -6.810  -11.849 2.750  -1.813 H7D2 CCI 71  
CCI H7D3 3H7D H 0 0 N N N -5.039  2.776  -7.696  -12.399 4.302  -1.136 H7D3 CCI 72  
CCI H8C1 1H8C H 0 0 N N N -9.461  -0.363 -12.558 -7.381  1.933  -2.836 H8C1 CCI 73  
CCI H8C2 2H8C H 0 0 N N N -9.116  0.797  -13.892 -7.019  3.671  -2.963 H8C2 CCI 74  
CCI H8C3 3H8C H 0 0 N N N -7.830  0.177  -12.795 -5.768  2.470  -3.365 H8C3 CCI 75  
CCI H9C1 1H9C H 0 0 N N N -10.442 3.295  -11.149 -2.590  1.825  0.238  H9C1 CCI 76  
CCI H9C2 2H9C H 0 0 N N N -12.136 3.547  -10.562 -2.175  3.277  -0.705 H9C2 CCI 77  
CCI H9C3 3H9C H 0 0 N N N -10.677 3.914  -9.555  -3.763  3.155  0.090  H9C3 CCI 78  
CCI H7C1 1H7C H 0 0 N N N -6.680  0.690  -6.109  -4.377  -2.664 0.943  H7C1 CCI 79  
CCI H7C2 2H7C H 0 0 N N N -8.362  0.371  -5.498  -5.344  -3.273 -0.422 H7C2 CCI 80  
CCI H7C3 3H7C H 0 0 N N N -7.319  -0.896 -6.281  -3.642  -2.816 -0.671 H7C3 CCI 81  
CCI H1B  H1B  H 0 1 N N N -15.567 4.479  -5.683  2.843   0.270  0.108  H1B  CCI 82  
CCI H2B1 1H2B H 0 0 N N N -13.858 3.260  -3.421  2.320   0.653  -2.293 H2B1 CCI 83  
CCI H2B2 2H2B H 0 0 N N N -14.279 4.888  -3.593  1.849   -1.057 -2.455 H2B2 CCI 84  
CCI H3B  H3B  H 0 1 N N N -11.946 4.494  -4.598  -0.172  0.271  -2.093 H3B  CCI 85  
CCI H4B  H4B  H 0 1 N N N -12.369 2.079  -5.167  -0.130  -1.922 -1.010 H4B  CCI 86  
CCI H5B  H5B  H 0 1 N N N -14.092 3.311  -7.395  1.208   -0.445 1.302  H5B  CCI 87  
CCI H6B1 1H6B H 0 0 N N N -13.439 0.361  -6.706  0.307   -3.339 0.963  H6B1 CCI 88  
CCI H6B2 2H6B H 0 0 N N N -14.686 0.898  -7.946  1.332   -2.751 2.294  H6B2 CCI 89  
CCI H6B3 3H6B H 0 0 N N N -12.875 1.191  -8.076  -0.336  -2.153 2.124  H6B3 CCI 90  
CCI HOB3 3HOB H 0 0 N N N -12.492 5.372  -6.611  0.885   2.021  -1.048 HOB3 CCI 91  
CCI H1A  H1A  H 0 1 N N N -19.281 6.709  -1.196  8.869   -1.820 1.200  H1A  CCI 92  
CCI H2A  H2A  H 0 1 N N N -20.617 4.515  -2.885  8.951   -0.087 -1.310 H2A  CCI 93  
CCI H3A  H3A  H 0 1 N N N -17.802 4.489  -1.596  7.297   0.174  1.245  H3A  CCI 94  
CCI H4A  H4A  H 0 1 N N N -18.607 4.796  -4.540  6.429   -0.666 -1.560 H4A  CCI 95  
CCI H5A  H5A  H 0 1 N N N -17.327 6.682  -2.504  6.782   -2.298 0.995  H5A  CCI 96  
CCI H6A1 1H6A H 0 0 N N N -17.853 7.066  -5.538  5.783   -3.083 -1.780 H6A1 CCI 97  
CCI H6A2 2H6A H 0 0 N N N -17.331 8.397  -4.379  6.054   -4.200 -0.421 H6A2 CCI 98  
CCI H6A3 3H6A H 0 0 N N N -16.317 6.928  -4.828  4.783   -2.958 -0.313 H6A3 CCI 99  
CCI HOA3 3HOA H 0 0 N N N -17.765 2.556  -2.835  7.777   2.110  0.134  HOA3 CCI 100 
CCI HAB  HAB  H 0 1 N N N -16.208 5.150  -4.756  4.873   -1.108 0.780  HAB  CCI 101 
CCI HAN1 1HAN H 0 0 N N N -22.046 5.542  -3.285  11.575  -3.712 0.146  HAN1 CCI 102 
CCI HAN2 2HAN H 0 0 N N N -23.068 7.028  -2.942  10.449  -3.296 1.460  HAN2 CCI 103 
CCI HAN3 3HAN H 0 0 N N N -21.562 7.012  -3.993  9.841   -4.076 -0.020 HAN3 CCI 104 
CCI H1E  H1E  H 0 1 N N N -22.244 4.403  -1.378  9.321   2.024  -0.948 H1E  CCI 105 
CCI H2E1 1H2E H 0 0 N N N -21.222 2.241  -2.198  11.241  3.489  -0.343 H2E1 CCI 106 
CCI H2E2 2H2E H 0 0 N N N -22.517 1.906  -1.179  10.205  3.153  1.066  H2E2 CCI 107 
CCI H3E  H3E  H 0 1 N N N -19.543 2.050  -0.324  11.751  1.425  1.848  H3E  CCI 108 
CCI H4E  H4E  H 0 1 N N N -22.099 1.351  1.360   13.411  2.086  -0.628 H4E  CCI 109 
CCI H5E1 1H5E H 0 0 N N N -20.190 3.773  1.650   12.735  -0.184 -1.395 H5E1 CCI 110 
CCI H5E2 2H5E H 0 0 N N N -21.535 3.463  2.623   11.661  -0.331 0.016  H5E2 CCI 111 
CCI H6E1 1H6E H 0 0 N N N -18.685 0.324  -1.473  12.860  4.143  3.521  H6E1 CCI 112 
CCI H6E2 2H6E H 0 0 N N N -19.659 -1.202 -1.765  11.262  3.623  2.936  H6E2 CCI 113 
CCI H6E3 3H6E H 0 0 N N N -20.063 0.444  -2.467  12.410  2.422  3.575  H6E3 CCI 114 
CCI HNE2 2HNE H 0 0 N N N -19.266 1.521  2.181   13.698  -0.260 0.988  HNE2 CCI 115 
CCI H7E1 1H7E H 0 0 N N N -20.725 1.901  4.092   15.489  1.471  -0.517 H7E1 CCI 116 
CCI H7E2 2H7E H 0 0 N N N -19.843 0.451  4.212   14.798  -0.086 -1.032 H7E2 CCI 117 
CCI H8E1 1H8E H 0 0 N N N -21.869 -0.865 3.199   16.656  0.335  1.353  H8E1 CCI 118 
CCI H8E2 2H8E H 0 0 N N N -22.298 0.001  4.759   15.965  -1.223 0.838  H8E2 CCI 119 
CCI H8E3 3H8E H 0 0 N N N -22.751 0.585  3.079   17.121  -0.371 -0.213 H8E3 CCI 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 
CCI C1D C2D  SING N N 1   
CCI C1D OCD  SING N N 2   
CCI C1D OD   SING N N 3   
CCI C1D H1D  SING N N 4   
CCI C2D C3D  SING N N 5   
CCI C2D O2D  SING N N 6   
CCI C2D H2D  SING N N 7   
CCI C3D C4D  SING N N 8   
CCI C3D O3D  SING N N 9   
CCI C3D H3D  SING N N 10  
CCI C4D C5D  SING N N 11  
CCI C4D O4D  SING N N 12  
CCI C4D H4D  SING N N 13  
CCI C5D C6D  SING N N 14  
CCI C5D OD   SING N N 15  
CCI C5D H5D  SING N N 16  
CCI C6D H6D1 SING N N 17  
CCI C6D H6D2 SING N N 18  
CCI C6D H6D3 SING N N 19  
CCI OCD C4C  SING N N 20  
CCI O2D HOD2 SING N N 21  
CCI O3D C7D  SING N N 22  
CCI O4D HOD4 SING N N 23  
CCI C7D H7D1 SING N N 24  
CCI C7D H7D2 SING N N 25  
CCI C7D H7D3 SING N N 26  
CCI C3C C4C  DOUB Y N 27  
CCI C3C C2C  SING Y N 28  
CCI C3C I    SING N N 29  
CCI C4C C5C  SING Y N 30  
CCI C5C C6C  DOUB Y N 31  
CCI C5C O5C  SING N N 32  
CCI C6C C1C  SING Y N 33  
CCI C6C O6C  SING N N 34  
CCI C1C C2C  DOUB Y N 35  
CCI C1C CBC  SING N N 36  
CCI C2C C7C  SING N N 37  
CCI O5C C8C  SING N N 38  
CCI C8C H8C1 SING N N 39  
CCI C8C H8C2 SING N N 40  
CCI C8C H8C3 SING N N 41  
CCI O6C C9C  SING N N 42  
CCI C9C H9C1 SING N N 43  
CCI C9C H9C2 SING N N 44  
CCI C9C H9C3 SING N N 45  
CCI C7C H7C1 SING N N 46  
CCI C7C H7C2 SING N N 47  
CCI C7C H7C3 SING N N 48  
CCI CBC OBC  DOUB N N 49  
CCI CBC SBC  SING N N 50  
CCI SBC C4B  SING N N 51  
CCI C1B C2B  SING N N 52  
CCI C1B OAB  SING N N 53  
CCI C1B OB   SING N N 54  
CCI C1B H1B  SING N N 55  
CCI C2B C3B  SING N N 56  
CCI C2B H2B1 SING N N 57  
CCI C2B H2B2 SING N N 58  
CCI C3B C4B  SING N N 59  
CCI C3B O3B  SING N N 60  
CCI C3B H3B  SING N N 61  
CCI C4B C5B  SING N N 62  
CCI C4B H4B  SING N N 63  
CCI C5B C6B  SING N N 64  
CCI C5B OB   SING N N 65  
CCI C5B H5B  SING N N 66  
CCI C6B H6B1 SING N N 67  
CCI C6B H6B2 SING N N 68  
CCI C6B H6B3 SING N N 69  
CCI OAB NAB  SING N N 70  
CCI O3B HOB3 SING N N 71  
CCI C1A C2A  SING N N 72  
CCI C1A ORA  SING N N 73  
CCI C1A OA   SING N N 74  
CCI C1A H1A  SING N N 75  
CCI C2A C3A  SING N N 76  
CCI C2A OEA  SING N N 77  
CCI C2A H2A  SING N N 78  
CCI C3A C4A  SING N N 79  
CCI C3A O3A  SING N N 80  
CCI C3A H3A  SING N N 81  
CCI C4A C5A  SING N N 82  
CCI C4A NAB  SING N N 83  
CCI C4A H4A  SING N N 84  
CCI C5A C6A  SING N N 85  
CCI C5A OA   SING N N 86  
CCI C5A H5A  SING N N 87  
CCI C6A H6A1 SING N N 88  
CCI C6A H6A2 SING N N 89  
CCI C6A H6A3 SING N N 90  
CCI ORA CAN  SING N N 91  
CCI OEA C1E  SING N N 92  
CCI O3A HOA3 SING N N 93  
CCI NAB HAB  SING N N 94  
CCI CAN HAN1 SING N N 95  
CCI CAN HAN2 SING N N 96  
CCI CAN HAN3 SING N N 97  
CCI C1E C2E  SING N N 98  
CCI C1E OE   SING N N 99  
CCI C1E H1E  SING N N 100 
CCI C2E C3E  SING N N 101 
CCI C2E H2E1 SING N N 102 
CCI C2E H2E2 SING N N 103 
CCI C3E C4E  SING N N 104 
CCI C3E O3E  SING N N 105 
CCI C3E H3E  SING N N 106 
CCI C4E C5E  SING N N 107 
CCI C4E N4E  SING N N 108 
CCI C4E H4E  SING N N 109 
CCI C5E OE   SING N N 110 
CCI C5E H5E1 SING N N 111 
CCI C5E H5E2 SING N N 112 
CCI O3E C6E  SING N N 113 
CCI C6E H6E1 SING N N 114 
CCI C6E H6E2 SING N N 115 
CCI C6E H6E3 SING N N 116 
CCI N4E C7E  SING N N 117 
CCI N4E HNE2 SING N N 118 
CCI C7E C8E  SING N N 119 
CCI C7E H7E1 SING N N 120 
CCI C7E H7E2 SING N N 121 
CCI C8E H8E1 SING N N 122 
CCI C8E H8E2 SING N N 123 
CCI C8E H8E3 SING N N 124 
# 
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 
CCI SMILES           ACDLabs              10.04 Ic2c(c(c(OC)c(OC)c2OC1OC(C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C(O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C 
CCI InChI            InChI                1.02b 
;InChI=1/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3/t16-,17+,18-,19+,20+,21+,22+,23+,26-,27+,28+,29-,32-,33-,35-,37+,38-/m1/s1
;
CCI InChIKey         InChI                1.02b LLRIDSCDUGRTJE-MKLYLBDDBL 
CCI 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]2OC 
CCI 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]2OC 
CCI 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]2OC)C)NO[C@H]3C[C@@H]([C@@H]([C@H](O3)C)SC(=O)c4c(c(c(c(c4OC)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC)O)I)C)O)O 
CCI SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1COC(CC1OC)OC2C(C(C(OC2OC)C)NOC3CC(C(C(O3)C)SC(=O)c4c(c(c(c(c4OC)OC)OC5C(C(C(C(O5)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 
CCI "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-methoxy-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)
;
CCI "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-methoxy-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
;
# 
