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 ? ##