data_AW5 # _chem_comp.id AW5 _chem_comp.name "3-methyl-5-oxidanyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-02-23 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AW5 _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 5OUE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AW5 O1 O1 O 0 1 N N N 14.340 133.306 361.204 -2.743 1.181 -0.013 O1 AW5 1 AW5 O2 O2 O 0 1 N N N 13.671 134.805 362.692 -2.887 -1.034 0.007 O2 AW5 2 AW5 C6 C1 C 0 1 Y N N 11.052 133.590 362.714 0.046 1.239 -0.008 C6 AW5 3 AW5 C3 C2 C 0 1 Y N N 10.487 131.963 360.562 1.345 -1.215 0.019 C3 AW5 4 AW5 C1 C3 C 0 1 Y N N 9.739 133.177 362.502 1.425 1.186 0.001 C1 AW5 5 AW5 C2 C4 C 0 1 Y N N 9.458 132.384 361.394 2.075 -0.034 0.014 C2 AW5 6 AW5 C5 C5 C 0 1 Y N N 12.082 133.195 361.868 -0.697 0.056 0.002 C5 AW5 7 AW5 C4 C6 C 0 1 Y N N 11.804 132.323 360.818 -0.039 -1.175 0.015 C4 AW5 8 AW5 C7 C7 C 0 1 N N N 13.451 133.798 362.005 -2.173 0.108 -0.002 C7 AW5 9 AW5 O O3 O 0 1 N N N 10.143 131.266 359.434 1.990 -2.412 0.031 O AW5 10 AW5 C C8 C 0 1 N N N 8.649 133.538 363.478 2.225 2.464 -0.003 C AW5 11 AW5 H1 H1 H 0 1 N N N 14.553 135.117 362.525 -3.850 -0.950 0.004 H1 AW5 12 AW5 H2 H2 H 0 1 N N N 11.275 134.231 363.554 -0.459 2.193 -0.018 H2 AW5 13 AW5 H3 H3 H 0 1 N N N 8.439 132.096 361.181 3.154 -0.068 0.021 H3 AW5 14 AW5 H4 H4 H 0 1 N N N 12.605 131.931 360.209 -0.608 -2.093 0.018 H4 AW5 15 AW5 H5 H5 H 0 1 N N N 9.206 131.111 359.430 2.178 -2.766 -0.849 H5 AW5 16 AW5 H6 H6 H 0 1 N N N 8.585 132.766 364.259 2.411 2.779 1.023 H6 AW5 17 AW5 H7 H7 H 0 1 N N N 8.878 134.509 363.941 3.175 2.295 -0.510 H7 AW5 18 AW5 H8 H8 H 0 1 N N N 7.688 133.603 362.947 1.667 3.240 -0.526 H8 AW5 19 # 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 AW5 O C3 SING N N 1 AW5 C3 C4 DOUB Y N 2 AW5 C3 C2 SING Y N 3 AW5 C4 C5 SING Y N 4 AW5 O1 C7 DOUB N N 5 AW5 C2 C1 DOUB Y N 6 AW5 C5 C7 SING N N 7 AW5 C5 C6 DOUB Y N 8 AW5 C7 O2 SING N N 9 AW5 C1 C6 SING Y N 10 AW5 C1 C SING N N 11 AW5 O2 H1 SING N N 12 AW5 C6 H2 SING N N 13 AW5 C2 H3 SING N N 14 AW5 C4 H4 SING N N 15 AW5 O H5 SING N N 16 AW5 C H6 SING N N 17 AW5 C H7 SING N N 18 AW5 C H8 SING N N 19 # 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 AW5 InChI InChI 1.03 "InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)" AW5 InChIKey InChI 1.03 CFXOUQXGRQXUSE-UHFFFAOYSA-N AW5 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)cc(c1)C(O)=O" AW5 SMILES CACTVS 3.385 "Cc1cc(O)cc(c1)C(O)=O" AW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)O)C(=O)O" AW5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)O)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 AW5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-5-oxidanyl-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 AW5 "Create component" 2017-08-24 EBI AW5 "Initial release" 2018-02-28 RCSB #