data_AUV # _chem_comp.id AUV _chem_comp.name "3-(2-hydroxyphenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 214.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUV _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 5QA6 _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 AUV C C1 C 0 1 N N N 97.071 254.652 7.023 3.355 -0.835 0.292 C AUV 1 AUV O O1 O 0 1 N N N 96.975 255.063 5.845 3.160 -1.981 0.642 O AUV 2 AUV C1 C2 C 0 1 Y N N 96.510 253.286 7.331 2.212 0.039 -0.045 C1 AUV 3 AUV O1 O2 O 0 1 N N N 94.515 248.996 5.721 -2.201 1.767 1.101 O1 AUV 4 AUV C2 C3 C 0 1 Y N N 96.851 252.201 6.534 0.909 -0.450 0.040 C2 AUV 5 AUV O2 O3 O 0 1 N N N 97.604 255.291 7.959 4.613 -0.358 0.215 O2 AUV 6 AUV C3 C4 C 0 1 Y N N 96.354 250.928 6.795 -0.161 0.379 -0.278 C3 AUV 7 AUV C4 C5 C 0 1 Y N N 96.759 249.776 5.943 -1.550 -0.134 -0.191 C4 AUV 8 AUV C10 C6 C 0 1 Y N N 95.495 250.759 7.880 0.074 1.694 -0.679 C10 AUV 9 AUV C11 C7 C 0 1 Y N N 95.150 251.834 8.681 1.366 2.175 -0.761 C11 AUV 10 AUV C12 C8 C 0 1 Y N N 95.654 253.094 8.408 2.434 1.360 -0.442 C12 AUV 11 AUV C5 C9 C 0 1 Y N N 98.107 249.602 5.630 -1.890 -1.341 -0.798 C5 AUV 12 AUV C6 C10 C 0 1 Y N N 98.526 248.526 4.866 -3.184 -1.814 -0.713 C6 AUV 13 AUV C7 C11 C 0 1 Y N N 97.614 247.612 4.400 -4.146 -1.093 -0.028 C7 AUV 14 AUV C8 C12 C 0 1 Y N N 96.270 247.763 4.689 -3.820 0.105 0.578 C8 AUV 15 AUV C9 C13 C 0 1 Y N N 95.840 248.841 5.453 -2.523 0.589 0.506 C9 AUV 16 AUV H5 H1 H 0 1 N N N 94.387 249.775 6.250 -1.905 1.677 2.017 H5 AUV 17 AUV H H2 H 0 1 N N N 97.515 252.348 5.695 0.732 -1.469 0.350 H AUV 18 AUV H9 H3 H 0 1 N N N 97.919 256.126 7.634 5.327 -0.967 0.445 H9 AUV 19 AUV H6 H4 H 0 1 N N N 95.095 249.780 8.098 -0.757 2.339 -0.927 H6 AUV 20 AUV H7 H5 H 0 1 N N N 94.486 251.689 9.521 1.542 3.194 -1.072 H7 AUV 21 AUV H8 H6 H 0 1 N N N 95.381 253.930 9.034 3.442 1.742 -0.504 H8 AUV 22 AUV H1 H7 H 0 1 N N N 98.834 250.316 5.988 -1.142 -1.905 -1.334 H1 AUV 23 AUV H2 H8 H 0 1 N N N 99.574 248.405 4.636 -3.446 -2.750 -1.184 H2 AUV 24 AUV H3 H9 H 0 1 N N N 97.947 246.773 3.806 -5.157 -1.467 0.031 H3 AUV 25 AUV H4 H10 H 0 1 N N N 95.554 247.043 4.321 -4.575 0.663 1.111 H4 AUV 26 # 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 AUV C7 C8 DOUB Y N 1 AUV C7 C6 SING Y N 2 AUV C8 C9 SING Y N 3 AUV C6 C5 DOUB Y N 4 AUV C9 O1 SING N N 5 AUV C9 C4 DOUB Y N 6 AUV C5 C4 SING Y N 7 AUV O C DOUB N N 8 AUV C4 C3 SING N N 9 AUV C2 C3 DOUB Y N 10 AUV C2 C1 SING Y N 11 AUV C3 C10 SING Y N 12 AUV C C1 SING N N 13 AUV C O2 SING N N 14 AUV C1 C12 DOUB Y N 15 AUV C10 C11 DOUB Y N 16 AUV C12 C11 SING Y N 17 AUV O1 H5 SING N N 18 AUV C2 H SING N N 19 AUV O2 H9 SING N N 20 AUV C10 H6 SING N N 21 AUV C11 H7 SING N N 22 AUV C12 H8 SING N N 23 AUV C5 H1 SING N N 24 AUV C6 H2 SING N N 25 AUV C7 H3 SING N N 26 AUV C8 H4 SING N N 27 # 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 AUV InChI InChI 1.03 "InChI=1S/C13H10O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8,14H,(H,15,16)" AUV InChIKey InChI 1.03 OCZVWZVTEQXRPI-UHFFFAOYSA-N AUV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccc2O" AUV SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccc2O" AUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(=O)O)O" AUV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(=O)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 AUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-hydroxyphenyl)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 AUV "Create component" 2017-07-27 RCSB AUV "Initial release" 2018-01-10 RCSB #