data_15W
#

_chem_comp.id                                   15W
_chem_comp.name                                 "7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "7-hydroxy-4'-methoxyflavone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-10-18
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       268.264
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    15W
_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       4HL5
_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
15W  CAS  CAS  C  0  1  N  N  N  -1.356  -10.272  -23.371  -6.163   1.623  -0.007  CAS  15W   1  
15W  OAR  OAR  O  0  1  N  N  N  -2.527  -10.971  -22.972  -5.694   0.273   0.004  OAR  15W   2  
15W  CAP  CAP  C  0  1  Y  N  N  -2.569  -11.192  -21.620  -4.349   0.088   0.002  CAP  15W   3  
15W  CAO  CAO  C  0  1  Y  N  N  -1.441  -11.133  -20.788  -3.499   1.188  -0.003  CAO  15W   4  
15W  CAN  CAN  C  0  1  Y  N  N  -1.566  -11.377  -19.414  -2.134   1.005  -0.005  CAN  15W   5  
15W  CAL  CAL  C  0  1  Y  N  N  -3.793  -11.513  -21.046  -3.827  -1.199   0.012  CAL  15W   6  
15W  CAM  CAM  C  0  1  Y  N  N  -3.916  -11.756  -19.689  -2.463  -1.392   0.010  CAM  15W   7  
15W  CAK  CAK  C  0  1  Y  N  N  -2.813  -11.696  -18.843  -1.604  -0.289  -0.001  CAK  15W   8  
15W  CAI  CAI  C  0  1  N  N  N  -2.989  -11.944  -17.471  -0.143  -0.490  -0.002  CAI  15W   9  
15W  OAJ  OAJ  O  0  1  N  N  N  -4.283  -11.977  -17.051   0.657   0.588  -0.008  OAJ  15W  10  
15W  CAF  CAF  C  0  1  Y  N  N  -4.592  -12.211  -15.742   2.003   0.488  -0.009  CAF  15W  11  
15W  CAA  CAA  C  0  1  Y  N  N  -5.922  -12.248  -15.356   2.801   1.622  -0.014  CAA  15W  12  
15W  CAB  CAB  C  0  1  Y  N  N  -6.259  -12.484  -14.022   4.181   1.491  -0.015  CAB  15W  13  
15W  OAT  OAT  O  0  1  N  N  N  -7.572  -12.493  -13.652   4.962   2.602  -0.020  OAT  15W  14  
15W  CAC  CAC  C  0  1  Y  N  N  -5.250  -12.696  -13.083   4.772   0.230  -0.010  CAC  15W  15  
15W  CAD  CAD  C  0  1  Y  N  N  -3.916  -12.654  -13.473   3.998  -0.896  -0.006  CAD  15W  16  
15W  CAE  CAE  C  0  1  Y  N  N  -3.561  -12.409  -14.805   2.609  -0.780  -0.005  CAE  15W  17  
15W  CAG  CAG  C  0  1  N  N  N  -2.214  -12.383  -15.213   1.741  -1.974   0.000  CAG  15W  18  
15W  OAQ  OAQ  O  0  1  N  N  N  -1.265  -12.543  -14.425   2.211  -3.099   0.004  OAQ  15W  19  
15W  CAH  CAH  C  0  1  N  N  N  -1.948  -12.125  -16.555   0.343  -1.761   0.007  CAH  15W  20  
15W  H1   H1   H  0  1  N  N  N  -1.372  -10.121  -24.460  -5.799   2.127  -0.902  H1   15W  21  
15W  H2   H2   H  0  1  N  N  N  -1.322   -9.295  -22.866  -7.253   1.628  -0.004  H2   15W  22  
15W  H3   H3   H  0  1  N  N  N  -0.467  -10.858  -23.095  -5.795   2.142   0.878  H3   15W  23  
15W  H4   H4   H  0  1  N  N  N  -0.474  -10.899  -21.208  -3.909   2.187  -0.007  H4   15W  24  
15W  H5   H5   H  0  1  N  N  N  -0.692  -11.319  -18.783  -1.473   1.859  -0.009  H5   15W  25  
15W  H6   H6   H  0  1  N  N  N  -4.670  -11.574  -21.674  -4.491  -2.051   0.021  H6   15W  26  
15W  H7   H7   H  0  1  N  N  N  -4.886  -11.997  -19.279  -2.058  -2.393   0.018  H7   15W  27  
15W  H8   H8   H  0  1  N  N  N  -6.700  -12.094  -16.089   2.350   2.603  -0.018  H8   15W  28  
15W  H9   H9   H  0  1  N  N  N  -7.638  -12.666  -12.720   5.189   2.926   0.862  H9   15W  29  
15W  H10  H10  H  0  1  N  N  N  -5.505  -12.893  -12.052   5.849   0.142  -0.011  H10  15W  30  
15W  H11  H11  H  0  1  N  N  N  -3.142  -12.813  -12.737   4.461  -1.871  -0.003  H11  15W  31  
15W  H12  H12  H  0  1  N  N  N  -0.924  -12.064  -16.893  -0.335  -2.602   0.015  H12  15W  32  
#   #
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
15W  CAS  OAR  SING  N  N   1  
15W  OAR  CAP  SING  N  N   2  
15W  CAP  CAL  DOUB  Y  N   3  
15W  CAP  CAO  SING  Y  N   4  
15W  CAL  CAM  SING  Y  N   5  
15W  CAO  CAN  DOUB  Y  N   6  
15W  CAM  CAK  DOUB  Y  N   7  
15W  CAN  CAK  SING  Y  N   8  
15W  CAK  CAI  SING  N  N   9  
15W  CAI  OAJ  SING  N  N  10  
15W  CAI  CAH  DOUB  N  N  11  
15W  OAJ  CAF  SING  N  N  12  
15W  CAH  CAG  SING  N  N  13  
15W  CAF  CAA  DOUB  Y  N  14  
15W  CAF  CAE  SING  Y  N  15  
15W  CAA  CAB  SING  Y  N  16  
15W  CAG  CAE  SING  N  N  17  
15W  CAG  OAQ  DOUB  N  N  18  
15W  CAE  CAD  DOUB  Y  N  19  
15W  CAB  OAT  SING  N  N  20  
15W  CAB  CAC  DOUB  Y  N  21  
15W  CAD  CAC  SING  Y  N  22  
15W  CAS  H1   SING  N  N  23  
15W  CAS  H2   SING  N  N  24  
15W  CAS  H3   SING  N  N  25  
15W  CAO  H4   SING  N  N  26  
15W  CAN  H5   SING  N  N  27  
15W  CAL  H6   SING  N  N  28  
15W  CAM  H7   SING  N  N  29  
15W  CAA  H8   SING  N  N  30  
15W  OAT  H9   SING  N  N  31  
15W  CAC  H10  SING  N  N  32  
15W  CAD  H11  SING  N  N  33  
15W  CAH  H12  SING  N  N  34  
#   #
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
15W  SMILES            ACDLabs               12.01  "O=C1c3c(OC(=C1)c2ccc(OC)cc2)cc(O)cc3"  
15W  InChI             InChI                 1.03   "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3"  
15W  InChIKey          InChI                 1.03   SQVXWIUVAILQRH-UHFFFAOYSA-N  
15W  SMILES_CANONICAL  CACTVS                3.370  "COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2"  
15W  SMILES            CACTVS                3.370  "COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2"  
15W  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "COc1ccc(cc1)C2=CC(=O)c3ccc(cc3O2)O"  
15W  SMILES            "OpenEye OEToolkits"  1.7.6  "COc1ccc(cc1)C2=CC(=O)c3ccc(cc3O2)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
15W  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one"  
15W  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2-(4-methoxyphenyl)-7-oxidanyl-chromen-4-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
15W  "Create component"  2012-10-18  RCSB  
15W  "Initial release"   2012-10-26  RCSB  
15W  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     15W
_pdbx_chem_comp_synonyms.name        "7-hydroxy-4'-methoxyflavone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
