data_KOM # _chem_comp.id KOM _chem_comp.name "7,8-dihydroxy-4-phenyl-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-phenyl-7,8-dihydroxycoumarine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 254.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOM _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 2ZVJ _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 KOM O15 O15 O 0 1 N N N -12.934 2.622 -21.285 0.757 -3.770 -0.173 O15 KOM 1 KOM C13 C13 C 0 1 N N N -12.924 3.830 -21.557 0.618 -2.561 -0.112 C13 KOM 2 KOM O14 O14 O 0 1 N N N -14.072 4.527 -21.310 1.709 -1.780 -0.062 O14 KOM 3 KOM C4 C4 C 0 1 Y N N -14.160 5.866 -21.598 1.621 -0.434 0.006 C4 KOM 4 KOM C5 C5 C 0 1 Y N N -15.407 6.616 -21.317 2.768 0.350 0.057 C5 KOM 5 KOM O9 O9 O 0 1 N N N -16.500 6.014 -20.764 3.997 -0.234 0.038 O9 KOM 6 KOM C6 C6 C 0 1 Y N N -15.437 8.057 -21.659 2.655 1.733 0.126 C6 KOM 7 KOM O10 O10 O 0 1 N N N -16.591 8.742 -21.416 3.775 2.500 0.176 O10 KOM 8 KOM C1 C1 C 0 1 Y N N -14.305 8.668 -22.224 1.402 2.338 0.145 C1 KOM 9 KOM C12 C12 C 0 1 N N N -11.790 4.429 -22.109 -0.679 -2.022 -0.102 C12 KOM 10 KOM C11 C11 C 0 1 N N N -11.765 5.783 -22.451 -0.847 -0.652 -0.034 C11 KOM 11 KOM C3 C3 C 0 1 Y N N -12.998 6.590 -22.182 0.361 0.188 0.026 C3 KOM 12 KOM C2 C2 C 0 1 Y N N -13.125 7.955 -22.474 0.266 1.580 0.096 C2 KOM 13 KOM C18 C18 C 0 1 Y N N -10.499 6.359 -23.012 -2.198 -0.048 -0.022 C18 KOM 14 KOM C24 C24 C 0 1 Y N N -9.939 7.495 -22.398 -3.061 -0.283 1.049 C24 KOM 15 KOM C23 C23 C 0 1 Y N N -8.746 8.062 -22.868 -4.319 0.282 1.054 C23 KOM 16 KOM C22 C22 C 0 1 Y N N -8.089 7.462 -23.948 -4.726 1.082 0.001 C22 KOM 17 KOM C21 C21 C 0 1 Y N N -8.632 6.312 -24.553 -3.875 1.319 -1.064 C21 KOM 18 KOM C20 C20 C 0 1 Y N N -9.829 5.753 -24.084 -2.612 0.764 -1.079 C20 KOM 19 KOM HO9 HO9 H 0 1 N N N -16.350 5.874 -19.836 4.360 -0.358 -0.849 HO9 KOM 20 KOM HO10 HO10 H 0 0 N N N -16.675 8.901 -20.483 4.108 2.767 -0.692 HO10 KOM 21 KOM H1 H1 H 0 1 N N N -14.346 9.718 -22.473 1.327 3.414 0.198 H1 KOM 22 KOM H12 H12 H 0 1 N N N -10.908 3.829 -22.276 -1.539 -2.674 -0.149 H12 KOM 23 KOM H2 H2 H 0 1 N N N -12.284 8.476 -22.907 -0.703 2.056 0.111 H2 KOM 24 KOM H24 H24 H 0 1 N N N -10.438 7.938 -21.549 -2.745 -0.908 1.872 H24 KOM 25 KOM H23 H23 H 0 1 N N N -8.340 8.949 -22.403 -4.989 0.101 1.883 H23 KOM 26 KOM H22 H22 H 0 1 N N N -7.165 7.881 -24.318 -5.712 1.522 0.009 H22 KOM 27 KOM H21 H21 H 0 1 N N N -8.121 5.856 -25.388 -4.199 1.943 -1.884 H21 KOM 28 KOM H20 H20 H 0 1 N N N -10.232 4.863 -24.545 -1.947 0.954 -1.908 H20 KOM 29 # # 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 KOM O15 C13 DOUB N N 1 KOM C13 O14 SING N N 2 KOM C13 C12 SING N N 3 KOM O14 C4 SING N N 4 KOM C4 C5 DOUB Y N 5 KOM C4 C3 SING Y N 6 KOM C5 O9 SING N N 7 KOM C5 C6 SING Y N 8 KOM C6 O10 SING N N 9 KOM C6 C1 DOUB Y N 10 KOM C1 C2 SING Y N 11 KOM C12 C11 DOUB N N 12 KOM C11 C3 SING N N 13 KOM C11 C18 SING N N 14 KOM C3 C2 DOUB Y N 15 KOM C18 C24 DOUB Y N 16 KOM C18 C20 SING Y N 17 KOM C24 C23 SING Y N 18 KOM C23 C22 DOUB Y N 19 KOM C22 C21 SING Y N 20 KOM C21 C20 DOUB Y N 21 KOM O9 HO9 SING N N 22 KOM O10 HO10 SING N N 23 KOM C1 H1 SING N N 24 KOM C12 H12 SING N N 25 KOM C2 H2 SING N N 26 KOM C24 H24 SING N N 27 KOM C23 H23 SING N N 28 KOM C22 H22 SING N N 29 KOM C21 H21 SING N N 30 KOM C20 H20 SING N N 31 # # 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 KOM SMILES ACDLabs 10.04 "O=C2Oc1c(O)c(O)ccc1C(=C2)c3ccccc3" KOM SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2c(OC(=O)C=C2c3ccccc3)c1O" KOM SMILES CACTVS 3.341 "Oc1ccc2c(OC(=O)C=C2c3ccccc3)c1O" KOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=CC(=O)Oc3c2ccc(c3O)O" KOM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=CC(=O)Oc3c2ccc(c3O)O" KOM InChI InChI 1.03 "InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H" KOM InChIKey InChI 1.03 JRVIIPJSVKTPBK-UHFFFAOYSA-N # # 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 KOM "SYSTEMATIC NAME" ACDLabs 10.04 "7,8-dihydroxy-4-phenyl-2H-chromen-2-one" KOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7,8-dihydroxy-4-phenyl-chromen-2-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 KOM "Create component" 2008-11-12 PDBJ KOM "Modify aromatic_flag" 2011-06-04 RCSB KOM "Modify descriptor" 2011-06-04 RCSB KOM "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KOM _pdbx_chem_comp_synonyms.name "4-phenyl-7,8-dihydroxycoumarine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##