data_P7K
#

_chem_comp.id                                   P7K
_chem_comp.name                                 "(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H16 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-16
_chem_comp.pdbx_modified_date                   2020-09-11
_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                       336.338
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P7K
_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       6YQ0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
P7K  C4   C1   C  0  1  Y  N  N   -7.520  -43.070   -4.138  -3.946   0.043  -0.051  C4   P7K   1  
P7K  C14  C2   C  0  1  Y  N  N  -11.901  -42.690   -7.729   1.749   0.080  -0.171  C14  P7K   2  
P7K  C5   C3   C  0  1  Y  N  N   -8.705  -43.065   -4.883  -2.554   0.036   0.069  C5   P7K   3  
P7K  C6   C4   C  0  1  Y  N  N   -9.568  -41.947   -4.786  -1.858  -1.188   0.032  C6   P7K   4  
P7K  C11  C5   C  0  1  Y  N  N  -10.208  -44.915   -7.791   0.361   2.493  -0.090  C11  P7K   5  
P7K  C7   C6   C  0  1  N  N  N   -8.969  -44.169   -5.778  -1.807   1.297   0.233  C7   P7K   6  
P7K  C8   C7   C  0  1  Y  N  N  -10.058  -43.977   -6.759  -0.338   1.297   0.048  C8   P7K   7  
P7K  C9   C8   C  0  1  Y  N  N  -10.882  -42.816   -6.756   0.357   0.078   0.008  C9   P7K   8  
P7K  C10  C9   C  0  1  N  N  N  -10.768  -41.879   -5.619  -0.384  -1.195   0.155  C10  P7K   9  
P7K  C12  C10  C  0  1  Y  N  N  -11.190  -44.791   -8.698   1.732   2.483  -0.269  C12  P7K  10  
P7K  C13  C11  C  0  1  Y  N  N  -12.109  -43.725   -8.658   2.434   1.289  -0.315  C13  P7K  11  
P7K  C3   C12  C  0  1  Y  N  N   -7.264  -41.997   -3.310  -4.630  -1.160  -0.205  C3   P7K  12  
P7K  C1   C13  C  0  1  Y  N  N   -9.294  -40.871   -3.946  -2.561  -2.377  -0.120  C1   P7K  13  
P7K  C2   C14  C  0  1  Y  N  N   -8.125  -40.904   -3.253  -3.942  -2.355  -0.238  C2   P7K  14  
P7K  C15  C15  C  0  1  N  N  N  -13.215  -43.741   -9.678   3.923   1.327  -0.526  C15  P7K  15  
P7K  C16  C16  C  0  1  N  N  R  -13.903  -42.388   -9.924   4.590   0.056  -0.008  C16  P7K  16  
P7K  C17  C17  C  0  1  N  N  N  -14.039  -41.660   -8.598   3.931  -1.167  -0.659  C17  P7K  17  
P7K  C18  C18  C  0  1  N  N  N  -12.734  -41.459   -7.905   2.487  -1.199  -0.203  C18  P7K  18  
P7K  O1   O1   O  0  1  N  N  N   -8.170  -45.136   -5.888  -2.390   2.325   0.517  O1   P7K  19  
P7K  O2   O2   O  0  1  N  N  N  -11.689  -41.113   -5.256   0.211  -2.231   0.373  O2   P7K  20  
P7K  O3   O3   O  0  1  N  N  N  -12.247  -40.295   -7.745   1.956  -2.238   0.126  O3   P7K  21  
P7K  C19  C19  C  0  1  N  N  N  -13.042  -41.638  -10.901   6.079   0.081  -0.360  C19  P7K  22  
P7K  O4   O4   O  0  1  N  N  N  -15.221  -42.656  -10.401   4.436  -0.018   1.411  O4   P7K  23  
P7K  O5   O5   O  0  1  N  N  N   -6.760  -44.171   -4.290  -4.627   1.215  -0.012  O5   P7K  24  
P7K  C20  C20  C  0  1  N  N  N   -5.554  -44.332   -3.515  -6.049   1.143  -0.135  C20  P7K  25  
P7K  H1   H1   H  0  1  N  N  N   -9.524  -45.748   -7.857  -0.170   3.434  -0.056  H1   P7K  26  
P7K  H2   H2   H  0  1  N  N  N  -11.278  -45.530   -9.481   2.263   3.417  -0.376  H2   P7K  27  
P7K  H3   H3   H  0  1  N  N  N   -6.378  -42.005   -2.693  -5.706  -1.158  -0.299  H3   P7K  28  
P7K  H4   H4   H  0  1  N  N  N   -9.982  -40.044   -3.849  -2.031  -3.318  -0.147  H4   P7K  29  
P7K  H5   H5   H  0  1  N  N  N   -7.856  -40.057   -2.640  -4.484  -3.282  -0.356  H5   P7K  30  
P7K  H6   H6   H  0  1  N  N  N  -13.980  -44.454   -9.338   4.130   1.430  -1.591  H6   P7K  31  
P7K  H7   H7   H  0  1  N  N  N  -12.791  -44.085  -10.633   4.337   2.187   0.002  H7   P7K  32  
P7K  H8   H8   H  0  1  N  N  N  -14.492  -40.675   -8.784   3.974  -1.077  -1.745  H8   P7K  33  
P7K  H9   H9   H  0  1  N  N  N  -14.697  -42.248   -7.942   4.441  -2.076  -0.341  H9   P7K  34  
P7K  H10  H10  H  0  1  N  N  N  -12.048  -41.471  -10.461   6.547   0.951   0.102  H10  P7K  35  
P7K  H11  H11  H  0  1  N  N  N  -12.940  -42.225  -11.826   6.555  -0.827   0.010  H11  P7K  36  
P7K  H12  H12  H  0  1  N  N  N  -13.508  -40.669  -11.131   6.195   0.138  -1.442  H12  P7K  37  
P7K  H13  H13  H  0  1  N  N  N  -15.708  -43.130   -9.737   4.837  -0.803   1.809  H13  P7K  38  
P7K  H14  H14  H  0  1  N  N  N   -5.074  -45.286   -3.777  -6.469   2.147  -0.088  H14  P7K  39  
P7K  H15  H15  H  0  1  N  N  N   -4.865  -43.503   -3.733  -6.308   0.685  -1.089  H15  P7K  40  
P7K  H16  H16  H  0  1  N  N  N   -5.804  -44.329   -2.444  -6.454   0.541   0.679  H16  P7K  41  
#   #
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
P7K  C19  C16  SING  N  N   1  
P7K  O4   C16  SING  N  N   2  
P7K  C16  C15  SING  N  N   3  
P7K  C16  C17  SING  N  N   4  
P7K  C15  C13  SING  N  N   5  
P7K  C12  C13  DOUB  Y  N   6  
P7K  C12  C11  SING  Y  N   7  
P7K  C13  C14  SING  Y  N   8  
P7K  C17  C18  SING  N  N   9  
P7K  C18  O3   DOUB  N  N  10  
P7K  C18  C14  SING  N  N  11  
P7K  C11  C8   DOUB  Y  N  12  
P7K  C14  C9   DOUB  Y  N  13  
P7K  C8   C9   SING  Y  N  14  
P7K  C8   C7   SING  N  N  15  
P7K  C9   C10  SING  N  N  16  
P7K  O1   C7   DOUB  N  N  17  
P7K  C7   C5   SING  N  N  18  
P7K  C10  O2   DOUB  N  N  19  
P7K  C10  C6   SING  N  N  20  
P7K  C5   C6   DOUB  Y  N  21  
P7K  C5   C4   SING  Y  N  22  
P7K  C6   C1   SING  Y  N  23  
P7K  O5   C4   SING  N  N  24  
P7K  O5   C20  SING  N  N  25  
P7K  C4   C3   DOUB  Y  N  26  
P7K  C1   C2   DOUB  Y  N  27  
P7K  C3   C2   SING  Y  N  28  
P7K  C11  H1   SING  N  N  29  
P7K  C12  H2   SING  N  N  30  
P7K  C3   H3   SING  N  N  31  
P7K  C1   H4   SING  N  N  32  
P7K  C2   H5   SING  N  N  33  
P7K  C15  H6   SING  N  N  34  
P7K  C15  H7   SING  N  N  35  
P7K  C17  H8   SING  N  N  36  
P7K  C17  H9   SING  N  N  37  
P7K  C19  H10  SING  N  N  38  
P7K  C19  H11  SING  N  N  39  
P7K  C19  H12  SING  N  N  40  
P7K  O4   H13  SING  N  N  41  
P7K  C20  H14  SING  N  N  42  
P7K  C20  H15  SING  N  N  43  
P7K  C20  H16  SING  N  N  44  
#   #
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
P7K  InChI             InChI                 1.03   "InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1"  
P7K  InChIKey          InChI                 1.03   XZLGWJORNHETKI-HXUWFJFHSA-N  
P7K  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c12"  
P7K  SMILES            CACTVS                3.385  "COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12"  
P7K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O"  
P7K  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O"  
#
_pdbx_chem_comp_identifier.comp_id          P7K
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P7K  "Create component"  2020-04-16  PDBE  
P7K  "Initial release"   2020-09-16  RCSB  
##
