data_A63 # _chem_comp.id A63 _chem_comp.name "2-(4-methoxyphenyl)-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-14 _chem_comp.pdbx_modified_date 2013-10-25 _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 252.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A63 _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 4L10 _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 A63 CAQ CAQ C 0 1 N N N -5.848 -39.409 6.009 -5.983 1.258 -0.005 CAQ A63 1 A63 OAO OAO O 0 1 N N N -6.309 -38.147 6.451 -5.395 -0.044 -0.001 OAO A63 2 A63 CAK CAK C 0 1 Y N N -6.400 -38.006 7.832 -4.039 -0.108 -0.000 CAK A63 3 A63 CAM CAM C 0 1 Y N N -7.069 -38.900 8.652 -3.290 1.063 0.001 CAM A63 4 A63 CAI CAI C 0 1 Y N N -7.167 -38.700 10.041 -1.914 1.003 0.001 CAI A63 5 A63 CAL CAL C 0 1 Y N N -5.811 -36.895 8.422 -3.403 -1.344 0.004 CAL A63 6 A63 CAJ CAJ C 0 1 Y N N -5.895 -36.685 9.799 -2.028 -1.413 0.004 CAJ A63 7 A63 CAG CAG C 0 1 Y N N -6.565 -37.585 10.627 -1.271 -0.238 -0.000 CAG A63 8 A63 CAA CAA C 0 1 N N N -6.635 -37.336 12.005 0.202 -0.308 -0.001 CAA A63 9 A63 OAC OAC O 0 1 N N N -5.900 -36.273 12.417 0.902 0.837 -0.000 OAC A63 10 A63 CAF CAF C 0 1 Y N N -5.841 -35.935 13.738 2.251 0.858 -0.000 CAF A63 11 A63 CAP CAP C 0 1 Y N N -4.988 -34.919 14.110 2.945 2.062 0.001 CAP A63 12 A63 CAS CAS C 0 1 Y N N -4.847 -34.616 15.471 4.325 2.060 0.002 CAS A63 13 A63 CAR CAR C 0 1 Y N N -5.566 -35.361 16.410 5.031 0.867 0.000 CAR A63 14 A63 CAN CAN C 0 1 Y N N -6.392 -36.433 16.003 4.361 -0.337 -0.001 CAN A63 15 A63 CAE CAE C 0 1 Y N N -6.536 -36.716 14.654 2.968 -0.349 -0.001 CAE A63 16 A63 CAD CAD C 0 1 N N N -7.381 -37.744 14.215 2.211 -1.617 -0.003 CAD A63 17 A63 OAH OAH O 0 1 N N N -8.202 -38.288 14.946 2.780 -2.696 -0.004 OAH A63 18 A63 CAB CAB C 0 1 N N N -7.430 -38.065 12.862 0.800 -1.531 0.003 CAB A63 19 A63 H1 H1 H 0 1 N N N -5.811 -39.422 4.910 -5.664 1.798 -0.897 H1 A63 20 A63 H2 H2 H 0 1 N N N -4.841 -39.593 6.412 -7.069 1.166 -0.005 H2 A63 21 A63 H3 H3 H 0 1 N N N -6.533 -40.194 6.362 -5.664 1.804 0.883 H3 A63 22 A63 H4 H4 H 0 1 N N N -7.528 -39.774 8.213 -3.788 2.021 0.003 H4 A63 23 A63 H5 H5 H 0 1 N N N -7.707 -39.408 10.653 -1.333 1.913 0.002 H5 A63 24 A63 H6 H6 H 0 1 N N N -5.281 -36.184 7.806 -3.989 -2.251 0.007 H6 A63 25 A63 H7 H7 H 0 1 N N N -5.433 -35.810 10.231 -1.535 -2.374 0.008 H7 A63 26 A63 H8 H8 H 0 1 N N N -4.437 -34.365 13.365 2.406 2.997 0.002 H8 A63 27 A63 H9 H9 H 0 1 N N N -4.192 -33.818 15.790 4.860 2.999 0.003 H9 A63 28 A63 H10 H10 H 0 1 N N N -5.489 -35.115 17.459 6.111 0.882 -0.000 H10 A63 29 A63 H11 H11 H 0 1 N N N -6.909 -37.029 16.740 4.912 -1.266 -0.003 H11 A63 30 A63 H12 H12 H 0 1 N N N -8.068 -38.857 12.497 0.200 -2.429 0.007 H12 A63 31 # 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 A63 CAQ OAO SING N N 1 A63 OAO CAK SING N N 2 A63 CAK CAL DOUB Y N 3 A63 CAK CAM SING Y N 4 A63 CAL CAJ SING Y N 5 A63 CAM CAI DOUB Y N 6 A63 CAJ CAG DOUB Y N 7 A63 CAI CAG SING Y N 8 A63 CAG CAA SING N N 9 A63 CAA OAC SING N N 10 A63 CAA CAB DOUB N N 11 A63 OAC CAF SING N N 12 A63 CAB CAD SING N N 13 A63 CAF CAP DOUB Y N 14 A63 CAF CAE SING Y N 15 A63 CAP CAS SING Y N 16 A63 CAD CAE SING N N 17 A63 CAD OAH DOUB N N 18 A63 CAE CAN DOUB Y N 19 A63 CAS CAR DOUB Y N 20 A63 CAN CAR SING Y N 21 A63 CAQ H1 SING N N 22 A63 CAQ H2 SING N N 23 A63 CAQ H3 SING N N 24 A63 CAM H4 SING N N 25 A63 CAI H5 SING N N 26 A63 CAL H6 SING N N 27 A63 CAJ H7 SING N N 28 A63 CAP H8 SING N N 29 A63 CAS H9 SING N N 30 A63 CAR H10 SING N N 31 A63 CAN H11 SING N N 32 A63 CAB H12 SING N N 33 # 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 A63 SMILES ACDLabs 12.01 "O=C1c3c(OC(=C1)c2ccc(OC)cc2)cccc3" A63 InChI InChI 1.03 "InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3" A63 InChIKey InChI 1.03 OMICQBVLCVRFGN-UHFFFAOYSA-N A63 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)C2=CC(=O)c3ccccc3O2" A63 SMILES CACTVS 3.370 "COc1ccc(cc1)C2=CC(=O)c3ccccc3O2" A63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C2=CC(=O)c3ccccc3O2" A63 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C2=CC(=O)c3ccccc3O2" # 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 A63 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methoxyphenyl)-4H-chromen-4-one" A63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-methoxyphenyl)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 A63 "Create component" 2013-06-14 RCSB A63 "Initial release" 2013-10-30 RCSB #