data_31R # _chem_comp.id 31R _chem_comp.name "3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-22 _chem_comp.pdbx_modified_date 2014-07-11 _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 310.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31R _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 4QFD _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 31R O11 O11 O 0 1 N N N -9.637 -6.271 13.480 -4.242 2.814 -0.498 O11 31R 1 31R C6 C6 C 0 1 N N N -8.411 -6.353 13.678 -3.232 2.158 -0.315 C6 31R 2 31R O1 O1 O 0 1 N N N -7.956 -7.288 14.561 -2.057 2.793 -0.177 O1 31R 3 31R C2 C2 C 0 1 Y N N -6.628 -7.443 14.829 -0.903 2.122 0.028 C2 31R 4 31R C7 C7 C 0 1 Y N N -6.242 -8.403 15.744 0.296 2.805 0.168 C7 31R 5 31R C8 C8 C 0 1 Y N N -4.900 -8.590 16.035 1.470 2.099 0.378 C8 31R 6 31R O12 O12 O 0 1 N N N -4.578 -9.550 16.932 2.643 2.769 0.515 O12 31R 7 31R C5 C5 C 0 1 N N N -7.530 -5.516 13.003 -3.329 0.758 -0.248 C5 31R 8 31R C4 C4 C 0 1 N N N -6.158 -5.626 13.232 -2.189 0.005 -0.041 C4 31R 9 31R C13 C13 C 0 1 Y N N -5.232 -4.718 12.499 -2.253 -1.472 0.035 C13 31R 10 31R C14 C14 C 0 1 Y N N -4.251 -5.220 11.648 -1.940 -2.127 1.227 C14 31R 11 31R C15 C15 C 0 1 Y N N -3.391 -4.361 10.973 -2.007 -3.503 1.292 C15 31R 12 31R C16 C16 C 0 1 Y N N -3.526 -2.992 11.131 -2.382 -4.234 0.179 C16 31R 13 31R C17 C17 C 0 1 Y N N -4.503 -2.486 11.981 -2.694 -3.591 -1.006 C17 31R 14 31R C18 C18 C 0 1 Y N N -5.356 -3.345 12.666 -2.631 -2.215 -1.084 C18 31R 15 31R C3 C3 C 0 1 Y N N -5.673 -6.653 14.204 -0.910 0.719 0.103 C3 31R 16 31R C10 C10 C 0 1 Y N N -4.321 -6.837 14.500 0.282 0.022 0.315 C10 31R 17 31R C9 C9 C 0 1 Y N N -3.921 -7.813 15.420 1.455 0.709 0.451 C9 31R 18 31R C19 C19 C 0 1 N N N -2.465 -8.062 15.775 2.741 -0.043 0.680 C19 31R 19 31R C20 C20 C 0 1 N N N -1.426 -7.232 15.008 3.508 -0.155 -0.639 C20 31R 20 31R C21 C21 C 0 1 N N N -1.140 -7.740 13.597 4.794 -0.906 -0.411 C21 31R 21 31R O23 O23 O 0 1 N N N -1.713 -8.775 13.186 5.634 -1.126 -1.435 O23 31R 22 31R O22 O22 O 0 1 N N N -0.327 -7.092 12.887 5.069 -1.311 0.694 O22 31R 23 31R H1 H1 H 0 1 N N N -6.989 -9.010 16.234 0.315 3.883 0.112 H1 31R 24 31R H2 H2 H 0 1 N N N -5.370 -9.972 17.243 2.855 3.009 1.427 H2 31R 25 31R H3 H3 H 0 1 N N N -7.906 -4.783 12.304 -4.289 0.274 -0.358 H3 31R 26 31R H4 H4 H 0 1 N N N -4.157 -6.287 11.511 -1.646 -1.557 2.096 H4 31R 27 31R H5 H5 H 0 1 N N N -2.621 -4.760 10.329 -1.764 -4.011 2.214 H5 31R 28 31R H6 H6 H 0 1 N N N -2.874 -2.319 10.595 -2.433 -5.311 0.235 H6 31R 29 31R H7 H7 H 0 1 N N N -4.600 -1.418 12.110 -2.987 -4.167 -1.871 H7 31R 30 31R H8 H8 H 0 1 N N N -6.112 -2.946 13.326 -2.879 -1.714 -2.009 H8 31R 31 31R H9 H9 H 0 1 N N N -3.578 -6.221 14.015 0.276 -1.056 0.376 H9 31R 32 31R H10 H10 H 0 1 N N N -2.251 -9.124 15.586 3.349 0.491 1.410 H10 31R 33 31R H11 H11 H 0 1 N N N -2.340 -7.848 16.847 2.516 -1.042 1.055 H11 31R 34 31R H12 H12 H 0 1 N N N -0.485 -7.245 15.577 2.900 -0.689 -1.369 H12 31R 35 31R H13 H13 H 0 1 N N N -1.795 -6.199 14.935 3.733 0.844 -1.015 H13 31R 36 31R H14 H14 H 0 1 N N N -1.433 -8.961 12.297 6.446 -1.613 -1.239 H14 31R 37 # 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 31R C15 C16 DOUB Y N 1 31R C15 C14 SING Y N 2 31R C16 C17 SING Y N 3 31R C14 C13 DOUB Y N 4 31R C17 C18 DOUB Y N 5 31R C13 C18 SING Y N 6 31R C13 C4 SING N N 7 31R O22 C21 DOUB N N 8 31R C5 C4 DOUB N N 9 31R C5 C6 SING N N 10 31R O23 C21 SING N N 11 31R C4 C3 SING N N 12 31R O11 C6 DOUB N N 13 31R C21 C20 SING N N 14 31R C6 O1 SING N N 15 31R C3 C10 DOUB Y N 16 31R C3 C2 SING Y N 17 31R C10 C9 SING Y N 18 31R O1 C2 SING N N 19 31R C2 C7 DOUB Y N 20 31R C20 C19 SING N N 21 31R C9 C19 SING N N 22 31R C9 C8 DOUB Y N 23 31R C7 C8 SING Y N 24 31R C8 O12 SING N N 25 31R C7 H1 SING N N 26 31R O12 H2 SING N N 27 31R C5 H3 SING N N 28 31R C14 H4 SING N N 29 31R C15 H5 SING N N 30 31R C16 H6 SING N N 31 31R C17 H7 SING N N 32 31R C18 H8 SING N N 33 31R C10 H9 SING N N 34 31R C19 H10 SING N N 35 31R C19 H11 SING N N 36 31R C20 H12 SING N N 37 31R C20 H13 SING N N 38 31R O23 H14 SING N N 39 # 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 31R SMILES ACDLabs 12.01 "O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3" 31R InChI InChI 1.03 "InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)" 31R InChIKey InChI 1.03 ANHFSWPHLAPWBN-UHFFFAOYSA-N 31R SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O" 31R SMILES CACTVS 3.385 "OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O" 31R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)O" 31R SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)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 31R "SYSTEMATIC NAME" ACDLabs 12.01 "3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid" 31R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(7-oxidanyl-2-oxidanylidene-4-phenyl-chromen-6-yl)propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31R "Create component" 2014-05-22 RCSB 31R "Initial release" 2014-07-16 RCSB #