data_1UR # _chem_comp.id 1UR _chem_comp.name "4-(4-oxo-4H-chromen-2-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _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 266.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UR _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 4L09 _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 1UR CAK CAK C 0 1 N N N -7.599 -38.282 12.905 -1.105 1.502 0.003 CAK 1UR 1 1UR CAL CAL C 0 1 N N N -7.569 -37.976 14.266 -2.516 1.632 0.004 CAL 1UR 2 1UR OAM OAM O 0 1 N N N -8.343 -38.556 15.074 -3.052 2.727 0.006 OAM 1UR 3 1UR CAN CAN C 0 1 Y N N -6.683 -36.941 14.684 -3.311 0.388 0.002 CAN 1UR 4 1UR CAO CAO C 0 1 Y N N -6.500 -36.656 16.029 -4.704 0.418 0.003 CAO 1UR 5 1UR CAP CAP C 0 1 Y N N -5.648 -35.627 16.420 -5.410 -0.766 0.000 CAP 1UR 6 1UR CAQ CAQ C 0 1 Y N N -4.916 -34.874 15.486 -4.739 -1.980 -0.002 CAQ 1UR 7 1UR CAR CAR C 0 1 Y N N -5.067 -35.176 14.134 -3.361 -2.023 -0.002 CAR 1UR 8 1UR CAS CAS C 0 1 Y N N -5.940 -36.207 13.763 -2.631 -0.840 -0.000 CAS 1UR 9 1UR OAT OAT O 0 1 N N N -6.053 -36.509 12.428 -1.282 -0.860 0.000 OAT 1UR 10 1UR CAJ CAJ C 0 1 N N N -6.810 -37.552 11.979 -0.547 0.262 -0.004 CAJ 1UR 11 1UR CAG CAG C 0 1 Y N N -6.741 -37.741 10.556 0.926 0.147 -0.004 CAG 1UR 12 1UR CAF CAF C 0 1 Y N N -7.436 -38.751 9.850 1.528 -1.114 0.000 CAF 1UR 13 1UR CAE CAE C 0 1 Y N N -7.330 -38.882 8.447 2.900 -1.221 0.001 CAE 1UR 14 1UR CAD CAD C 0 1 Y N N -6.531 -38.015 7.673 3.691 -0.070 -0.004 CAD 1UR 15 1UR CAB CAB C 0 1 N N N -6.446 -38.147 6.240 5.164 -0.185 0.003 CAB 1UR 16 1UR OAC OAC O 0 1 N N N -5.690 -37.471 5.517 5.852 0.816 0.004 OAC 1UR 17 1UR OAA OAA O 0 1 N N N -7.155 -38.974 5.648 5.745 -1.401 0.007 OAA 1UR 18 1UR CAI CAI C 0 1 Y N N -5.847 -37.019 8.366 3.089 1.191 -0.008 CAI 1UR 19 1UR CAH CAH C 0 1 Y N N -5.948 -36.880 9.764 1.717 1.299 -0.014 CAH 1UR 20 1UR H1 H1 H 0 1 N N N -8.230 -39.084 12.552 -0.478 2.381 0.004 H1 1UR 21 1UR H2 H2 H 0 1 N N N -7.021 -37.235 16.777 -5.227 1.363 0.005 H2 1UR 22 1UR H3 H3 H 0 1 N N N -5.547 -35.401 17.471 -6.490 -0.748 0.001 H3 1UR 23 1UR H4 H4 H 0 1 N N N -4.255 -34.083 15.807 -5.302 -2.901 -0.004 H4 1UR 24 1UR H5 H5 H 0 1 N N N -4.520 -34.624 13.384 -2.849 -2.974 -0.004 H5 1UR 25 1UR H6 H6 H 0 1 N N N -8.063 -39.439 10.397 0.916 -2.004 0.004 H6 1UR 26 1UR H7 H7 H 0 1 N N N -7.878 -39.670 7.952 3.366 -2.196 0.004 H7 1UR 27 1UR H8 H8 H 0 1 N N N -6.979 -38.933 4.715 6.711 -1.426 0.011 H8 1UR 28 1UR H9 H9 H 0 1 N N N -5.221 -36.333 7.815 3.701 2.081 -0.011 H9 1UR 29 1UR H10 H10 H 0 1 N N N -5.399 -36.086 10.249 1.252 2.273 -0.018 H10 1UR 30 # 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 1UR OAC CAB DOUB N N 1 1UR OAA CAB SING N N 2 1UR CAB CAD SING N N 3 1UR CAD CAI DOUB Y N 4 1UR CAD CAE SING Y N 5 1UR CAI CAH SING Y N 6 1UR CAE CAF DOUB Y N 7 1UR CAH CAG DOUB Y N 8 1UR CAF CAG SING Y N 9 1UR CAG CAJ SING N N 10 1UR CAJ OAT SING N N 11 1UR CAJ CAK DOUB N N 12 1UR OAT CAS SING N N 13 1UR CAK CAL SING N N 14 1UR CAS CAR DOUB Y N 15 1UR CAS CAN SING Y N 16 1UR CAR CAQ SING Y N 17 1UR CAL CAN SING N N 18 1UR CAL OAM DOUB N N 19 1UR CAN CAO DOUB Y N 20 1UR CAQ CAP DOUB Y N 21 1UR CAO CAP SING Y N 22 1UR CAK H1 SING N N 23 1UR CAO H2 SING N N 24 1UR CAP H3 SING N N 25 1UR CAQ H4 SING N N 26 1UR CAR H5 SING N N 27 1UR CAF H6 SING N N 28 1UR CAE H7 SING N N 29 1UR OAA H8 SING N N 30 1UR CAI H9 SING N N 31 1UR CAH H10 SING N N 32 # 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 1UR SMILES ACDLabs 12.01 "O=C(O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" 1UR InChI InChI 1.03 "InChI=1S/C16H10O4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)" 1UR InChIKey InChI 1.03 GDILHIUGUNCNDU-UHFFFAOYSA-N 1UR SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UR SMILES CACTVS 3.370 "OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O" 1UR SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=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 1UR "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-oxo-4H-chromen-2-yl)benzoic acid" 1UR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-oxidanylidenechromen-2-yl)benzoic 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 1UR "Create component" 2013-06-12 RCSB 1UR "Initial release" 2013-10-30 RCSB #