data_ZHU
#

_chem_comp.id                                   ZHU
_chem_comp.name                                 "Alchivemycin A"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C35 H51 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-21
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       565.783
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZHU
_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       7FE6
_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
ZHU  C1   C1   C  0  1  N  N  N  39.460   9.569  100.655   7.418   4.502  -0.196  C1   ZHU   1  
ZHU  C10  C2   C  0  1  N  N  N  43.508  12.473   93.828   1.285  -4.938  -0.484  C10  ZHU   2  
ZHU  C11  C3   C  0  1  N  N  N  42.458  13.482   94.274  -0.077  -4.620   0.132  C11  ZHU   3  
ZHU  C12  C4   C  0  1  N  N  N  41.112  12.822   94.578  -1.174  -4.911  -0.900  C12  ZHU   4  
ZHU  C13  C5   C  0  1  N  N  N  40.114  13.836   95.134  -2.501  -4.327  -0.398  C13  ZHU   5  
ZHU  C14  C6   C  0  1  N  N  N  40.577  15.245   94.833  -2.648  -2.914  -0.875  C14  ZHU   6  
ZHU  C15  C7   C  0  1  N  N  N  40.074  16.316   95.464  -2.680  -1.865  -0.083  C15  ZHU   7  
ZHU  C16  C8   C  0  1  N  N  S  40.593  17.670   95.105  -2.882  -0.524  -0.739  C16  ZHU   8  
ZHU  C17  C9   C  0  1  N  N  N  39.469  18.650   94.807  -4.268  -0.359  -1.215  C17  ZHU   9  
ZHU  C18  C10  C  0  1  N  N  N  38.933  19.395   95.763  -4.892   0.763  -1.410  C18  ZHU  10  
ZHU  C19  C11  C  0  1  N  N  R  39.853  19.990   96.790  -4.126   2.022  -1.099  C19  ZHU  11  
ZHU  C2   C12  C  0  1  N  N  N  40.568   9.917   99.692   6.288   3.581  -0.580  C2   ZHU  12  
ZHU  C20  C13  C  0  1  N  N  N  39.543  19.449   98.177  -5.040   3.226  -0.979  C20  ZHU  13  
ZHU  C21  C14  C  0  1  N  N  S  40.342  20.199   99.224  -5.858   3.252   0.298  C21  ZHU  14  
ZHU  C22  C15  C  0  1  N  N  N  41.817  19.968   98.926  -5.056   2.946   1.546  C22  ZHU  15  
ZHU  C23  C16  C  0  1  N  N  R  42.156  20.376   97.498  -4.130   1.744   1.419  C23  ZHU  16  
ZHU  C24  C17  C  0  1  N  N  R  41.308  19.644   96.448  -3.297   1.800   0.152  C24  ZHU  17  
ZHU  C25  C18  C  0  1  N  N  S  41.486  18.112   96.258  -2.328   0.639   0.041  C25  ZHU  18  
ZHU  C26  C19  C  0  1  N  N  N  42.884  17.661   95.893  -1.040   1.068  -0.619  C26  ZHU  19  
ZHU  C27  C20  C  0  1  N  N  N  43.576  16.484   96.527   0.263   0.832  -0.032  C27  ZHU  20  
ZHU  C28  C21  C  0  1  N  N  N  43.655  20.315   97.268  -4.895   0.441   1.615  C28  ZHU  21  
ZHU  C29  C22  C  0  1  N  N  N  40.031  19.737  100.641  -7.094   2.360   0.176  C29  ZHU  22  
ZHU  C3   C23  C  0  1  N  N  N  41.536  10.752  100.082   6.154   2.400   0.028  C3   ZHU  23  
ZHU  C30  C24  C  0  1  N  N  N  39.011  16.149   96.505  -2.555  -2.020   1.402  C30  ZHU  24  
ZHU  C31  C25  C  0  1  N  N  N  41.389  11.249  101.488   7.133   1.987   1.097  C31  ZHU  25  
ZHU  C35  C26  C  0  1  N  N  N  45.838  11.644   94.425   2.111  -4.080   1.723  C35  ZHU  26  
ZHU  C37  C27  C  0  1  N  N  N  43.095  15.293   97.284   1.523   0.601  -0.740  C37  ZHU  27  
ZHU  C38  C28  C  0  1  N  N  N  45.461  14.905   97.192   2.005   0.496   1.478  C38  ZHU  28  
ZHU  C39  C29  C  0  1  N  N  N  45.014  16.159   96.502   0.530   0.822   1.333  C39  ZHU  29  
ZHU  C4   C30  C  0  1  N  N  N  42.636  11.109   99.159   5.057   1.507  -0.344  C4   ZHU  30  
ZHU  C5   C31  C  0  1  N  N  N  42.886  12.552   98.704   4.906   0.174   0.342  C5   ZHU  31  
ZHU  C6   C32  C  0  1  N  N  R  44.251  13.162   98.370   3.688  -0.559  -0.229  C6   ZHU  32  
ZHU  C7   C33  C  0  1  N  N  N  44.949  12.227   97.389   3.613  -1.974   0.376  C7   ZHU  33  
ZHU  C8   C34  C  0  1  N  N  S  44.038  11.908   96.197   2.598  -2.811  -0.397  C8   ZHU  34  
ZHU  C9   C35  C  0  1  N  N  S  44.606  12.429   94.881   2.411  -4.191   0.231  C9   ZHU  35  
ZHU  N33  N1   N  0  1  N  N  R  44.135  14.483   97.648   2.467   0.163   0.121  N33  ZHU  36  
ZHU  O32  O1   O  0  1  N  N  N  43.288  10.182   98.713   4.269   1.839  -1.205  O32  ZHU  37  
ZHU  O34  O2   O  0  1  N  N  N  43.755  10.505   96.084   1.342  -2.133  -0.452  O34  ZHU  38  
ZHU  O36  O3   O  0  1  N  N  N  43.487  18.278   95.019  -1.111   1.638  -1.701  O36  ZHU  39  
ZHU  O40  O4   O  0  1  N  N  N  45.993  17.046   95.834  -0.332   1.067   2.333  O40  ZHU  40  
ZHU  O41  O5   O  0  1  N  N  N  41.795  15.132   97.576   1.694   0.759  -1.931  O41  ZHU  41  
ZHU  H1   H1   H  0  1  N  N  N  38.757   8.876  100.171   7.337   4.757   0.860  H1   ZHU  42  
ZHU  H2   H2   H  0  1  N  N  N  39.888   9.092  101.549   8.370   4.003  -0.377  H2   ZHU  43  
ZHU  H3   H3   H  0  1  N  N  N  38.928  10.486  100.948   7.365   5.411  -0.795  H3   ZHU  44  
ZHU  H4   H4   H  0  1  N  N  N  43.049  11.478   93.727   1.471  -6.012  -0.417  H4   ZHU  45  
ZHU  H5   H5   H  0  1  N  N  N  43.932  12.781   92.861   1.275  -4.653  -1.540  H5   ZHU  46  
ZHU  H6   H6   H  0  1  N  N  N  42.817  13.988   95.182  -0.242  -5.255   1.005  H6   ZHU  47  
ZHU  H7   H7   H  0  1  N  N  N  42.316  14.223   93.473  -0.139  -3.573   0.418  H7   ZHU  48  
ZHU  H8   H8   H  0  1  N  N  N  40.706  12.390   93.651  -0.915  -4.458  -1.854  H8   ZHU  49  
ZHU  H9   H9   H  0  1  N  N  N  41.263  12.023   95.319  -1.279  -5.990  -1.018  H9   ZHU  50  
ZHU  H10  H10  H  0  1  N  N  N  39.131  13.670   94.670  -3.321  -4.928  -0.815  H10  ZHU  51  
ZHU  H11  H11  H  0  1  N  N  N  40.032  13.705   96.223  -2.549  -4.411   0.680  H11  ZHU  52  
ZHU  H12  H12  H  0  1  N  N  N  41.340  15.393   94.083  -2.737  -2.732  -1.945  H12  ZHU  53  
ZHU  H13  H13  H  0  1  N  N  N  41.217  17.578   94.204  -2.253  -0.579  -1.674  H13  ZHU  54  
ZHU  H14  H14  H  0  1  N  N  N  39.100  18.741   93.796  -4.828  -1.260  -1.414  H14  ZHU  55  
ZHU  H16  H16  H  0  1  N  N  N  37.868  19.569   95.802  -5.898   0.788  -1.789  H16  ZHU  56  
ZHU  H18  H18  H  0  1  N  N  N  39.737  21.084   96.795  -3.439   2.203  -1.938  H18  ZHU  57  
ZHU  H19  H19  H  0  1  N  N  N  40.579   9.496   98.698   5.587   3.877  -1.346  H19  ZHU  58  
ZHU  H20  H20  H  0  1  N  N  N  38.469  19.572   98.383  -4.445   4.147  -1.051  H20  ZHU  59  
ZHU  H21  H21  H  0  1  N  N  N  39.804  18.381   98.217  -5.726   3.229  -1.838  H21  ZHU  60  
ZHU  H22  H22  H  0  1  N  N  N  40.124  21.274   99.142  -6.244   4.292   0.412  H22  ZHU  61  
ZHU  H23  H23  H  0  1  N  N  N  42.048  18.901   99.060  -4.449   3.822   1.807  H23  ZHU  62  
ZHU  H24  H24  H  0  1  N  N  N  42.423  20.565   99.624  -5.745   2.770   2.384  H24  ZHU  63  
ZHU  H25  H25  H  0  1  N  N  N  41.881  21.438   97.416  -3.417   1.811   2.275  H25  ZHU  64  
ZHU  H26  H26  H  0  1  N  N  N  41.528  20.111   95.477  -2.665   2.728   0.262  H26  ZHU  65  
ZHU  H27  H27  H  0  1  N  N  N  41.167  17.601   97.179  -2.058   0.329   1.064  H27  ZHU  66  
ZHU  H29  H29  H  0  1  N  N  N  44.172  20.865   98.068  -5.611   0.315   0.803  H29  ZHU  67  
ZHU  H30  H30  H  0  1  N  N  N  43.984  19.265   97.273  -4.195  -0.395   1.616  H30  ZHU  68  
ZHU  H31  H31  H  0  1  N  N  N  43.895  20.770   96.296  -5.426   0.471   2.566  H31  ZHU  69  
ZHU  H32  H32  H  0  1  N  N  N  40.637  20.313  101.356  -6.783   1.333  -0.018  H32  ZHU  70  
ZHU  H33  H33  H  0  1  N  N  N  38.963  19.897  100.853  -7.662   2.397   1.106  H33  ZHU  71  
ZHU  H34  H34  H  0  1  N  N  N  40.268  18.667  100.738  -7.717   2.712  -0.645  H34  ZHU  72  
ZHU  H35  H35  H  0  1  N  N  N  38.730  17.135   96.904  -1.612  -2.515   1.637  H35  ZHU  73  
ZHU  H36  H36  H  0  1  N  N  N  38.129  15.671   96.055  -2.578  -1.038   1.874  H36  ZHU  74  
ZHU  H37  H37  H  0  1  N  N  N  39.393  15.518   97.321  -3.384  -2.622   1.776  H37  ZHU  75  
ZHU  H38  H38  H  0  1  N  N  N  40.480  10.820  101.936   6.772   2.323   2.069  H38  ZHU  76  
ZHU  H39  H39  H  0  1  N  N  N  42.267  10.945  102.078   7.230   0.902   1.100  H39  ZHU  77  
ZHU  H40  H40  H  0  1  N  N  N  41.313  12.346  101.483   8.104   2.439   0.894  H40  ZHU  78  
ZHU  H41  H41  H  0  1  N  N  N  46.593  11.648   95.225   2.020  -5.079   2.150  H41  ZHU  79  
ZHU  H42  H42  H  0  1  N  N  N  45.549  10.607   94.199   2.921  -3.546   2.218  H42  ZHU  80  
ZHU  H43  H43  H  0  1  N  N  N  46.258  12.113   93.523   1.176  -3.537   1.866  H43  ZHU  81  
ZHU  H44  H44  H  0  1  N  N  N  45.920  14.183   96.501   2.543   1.368   1.848  H44  ZHU  82  
ZHU  H45  H45  H  0  1  N  N  N  42.475  13.183   99.505   5.802  -0.425   0.174  H45  ZHU  83  
ZHU  H46  H46  H  0  1  N  N  N  42.282  12.677   97.793   4.768   0.329   1.412  H46  ZHU  84  
ZHU  H47  H47  H  0  1  N  N  N  44.852  13.274   99.285   3.779  -0.639  -1.309  H47  ZHU  85  
ZHU  H48  H48  H  0  1  N  N  N  45.208  11.291   97.905   4.597  -2.436   0.319  H48  ZHU  86  
ZHU  H49  H49  H  0  1  N  N  N  45.867  12.709   97.022   3.321  -1.872   1.418  H49  ZHU  87  
ZHU  H50  H50  H  0  1  N  N  N  43.088  12.436   96.369   2.965  -2.940  -1.425  H50  ZHU  88  
ZHU  H51  H51  H  0  1  N  N  N  44.930  13.466   95.056   3.338  -4.764   0.100  H51  ZHU  89  
ZHU  H52  H52  H  0  1  N  N  N  43.550  10.153   96.942   0.967  -1.929   0.416  H52  ZHU  90  
ZHU  H53  H53  H  0  1  N  N  N  45.531  17.726   95.357   0.019   1.515   3.115  H53  ZHU  91  
ZHU  H15  H15  H  0  1  N  N  N  46.151  15.104   98.025   2.137  -0.356   2.140  H15  ZHU  92  
#   #
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
ZHU  C10  C11  SING  N  N   1  
ZHU  C10  C9   SING  N  N   2  
ZHU  C11  C12  SING  N  N   3  
ZHU  C35  C9   SING  N  N   4  
ZHU  C12  C13  SING  N  N   5  
ZHU  C17  C16  SING  N  N   6  
ZHU  C17  C18  DOUB  N  N   7  
ZHU  C14  C13  SING  N  N   8  
ZHU  C14  C15  DOUB  N  E   9  
ZHU  C9   C8   SING  N  N  10  
ZHU  O36  C26  DOUB  N  N  11  
ZHU  C16  C15  SING  N  N  12  
ZHU  C16  C25  SING  N  N  13  
ZHU  C15  C30  SING  N  N  14  
ZHU  C18  C19  SING  N  N  15  
ZHU  O40  C39  SING  N  N  16  
ZHU  C26  C25  SING  N  N  17  
ZHU  C26  C27  SING  N  N  18  
ZHU  O34  C8   SING  N  N  19  
ZHU  C8   C7   SING  N  N  20  
ZHU  C25  C24  SING  N  N  21  
ZHU  C24  C19  SING  N  N  22  
ZHU  C24  C23  SING  N  N  23  
ZHU  C39  C27  DOUB  N  N  24  
ZHU  C39  C38  SING  N  N  25  
ZHU  C27  C37  SING  N  N  26  
ZHU  C19  C20  SING  N  N  27  
ZHU  C38  N33  SING  N  N  28  
ZHU  C28  C23  SING  N  N  29  
ZHU  C37  O41  DOUB  N  N  30  
ZHU  C37  N33  SING  N  N  31  
ZHU  C7   C6   SING  N  N  32  
ZHU  C23  C22  SING  N  N  33  
ZHU  N33  C6   SING  N  N  34  
ZHU  C20  C21  SING  N  N  35  
ZHU  C6   C5   SING  N  N  36  
ZHU  C5   C4   SING  N  N  37  
ZHU  O32  C4   DOUB  N  N  38  
ZHU  C22  C21  SING  N  N  39  
ZHU  C4   C3   SING  N  N  40  
ZHU  C21  C29  SING  N  N  41  
ZHU  C2   C3   DOUB  N  E  42  
ZHU  C2   C1   SING  N  N  43  
ZHU  C3   C31  SING  N  N  44  
ZHU  C1   H1   SING  N  N  45  
ZHU  C1   H2   SING  N  N  46  
ZHU  C1   H3   SING  N  N  47  
ZHU  C10  H4   SING  N  N  48  
ZHU  C10  H5   SING  N  N  49  
ZHU  C11  H6   SING  N  N  50  
ZHU  C11  H7   SING  N  N  51  
ZHU  C12  H8   SING  N  N  52  
ZHU  C12  H9   SING  N  N  53  
ZHU  C13  H10  SING  N  N  54  
ZHU  C13  H11  SING  N  N  55  
ZHU  C14  H12  SING  N  N  56  
ZHU  C16  H13  SING  N  N  57  
ZHU  C17  H14  SING  N  N  58  
ZHU  C18  H16  SING  N  N  59  
ZHU  C19  H18  SING  N  N  60  
ZHU  C2   H19  SING  N  N  61  
ZHU  C20  H20  SING  N  N  62  
ZHU  C20  H21  SING  N  N  63  
ZHU  C21  H22  SING  N  N  64  
ZHU  C22  H23  SING  N  N  65  
ZHU  C22  H24  SING  N  N  66  
ZHU  C23  H25  SING  N  N  67  
ZHU  C24  H26  SING  N  N  68  
ZHU  C25  H27  SING  N  N  69  
ZHU  C28  H29  SING  N  N  70  
ZHU  C28  H30  SING  N  N  71  
ZHU  C28  H31  SING  N  N  72  
ZHU  C29  H32  SING  N  N  73  
ZHU  C29  H33  SING  N  N  74  
ZHU  C29  H34  SING  N  N  75  
ZHU  C30  H35  SING  N  N  76  
ZHU  C30  H36  SING  N  N  77  
ZHU  C30  H37  SING  N  N  78  
ZHU  C31  H38  SING  N  N  79  
ZHU  C31  H39  SING  N  N  80  
ZHU  C31  H40  SING  N  N  81  
ZHU  C35  H41  SING  N  N  82  
ZHU  C35  H42  SING  N  N  83  
ZHU  C35  H43  SING  N  N  84  
ZHU  C38  H44  SING  N  N  85  
ZHU  C5   H45  SING  N  N  86  
ZHU  C5   H46  SING  N  N  87  
ZHU  C6   H47  SING  N  N  88  
ZHU  C7   H48  SING  N  N  89  
ZHU  C7   H49  SING  N  N  90  
ZHU  C8   H50  SING  N  N  91  
ZHU  C9   H51  SING  N  N  92  
ZHU  O34  H52  SING  N  N  93  
ZHU  O40  H53  SING  N  N  94  
ZHU  C38  H15  SING  N  N  95  
#   #
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
ZHU  InChI             InChI                 1.03   "InChI=1S/C35H51NO5/c1-7-21(3)28(37)17-26-18-29(38)23(5)12-10-8-9-11-22(4)27-14-13-25-16-20(2)15-24(6)31(25)32(27)34(40)33-30(39)19-36(26)35(33)41/h7,11,13-14,20,23-27,29,31-32,38-39H,8-10,12,15-19H2,1-6H3/b21-7+,22-11+/t20-,23-,24+,25-,26-,27+,29-,31+,32+/m0/s1"  
ZHU  InChIKey          InChI                 1.03   JHMIBJNFMQEKJX-UMHNJBJSSA-N  
ZHU  SMILES_CANONICAL  CACTVS                3.385  "C\C=C(/C)C(=O)C[C@H]1C[C@H](O)[C@@H](C)CCCC\C=C(C)\[C@H]2C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(=O)C4=C(O)C[N@]1C4=O"  
ZHU  SMILES            CACTVS                3.385  "CC=C(C)C(=O)C[CH]1C[CH](O)[CH](C)CCCCC=C(C)[CH]2C=C[CH]3C[CH](C)C[CH](C)[CH]3[CH]2C(=O)C4=C(O)C[N]1C4=O"  
ZHU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C/C=C(\C)/C(=O)C[C@H]1C[C@@H]([C@H](CCCC/C=C(/[C@H]2C=C[C@H]3C[C@H](C[C@H]([C@H]3[C@@H]2C(=O)C4=C(CN1C4=O)O)C)C)\C)C)O"  
ZHU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC=C(C)C(=O)CC1CC(C(CCCCC=C(C2C=CC3CC(CC(C3C2C(=O)C4=C(CN1C4=O)O)C)C)C)C)O"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZHU  "Create component"  2021-07-21  PDBJ  
ZHU  "Initial release"   2021-09-01  RCSB  
##
