data_4IA # _chem_comp.id 4IA _chem_comp.name "4-propan-2-ylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-08 _chem_comp.pdbx_modified_date 2018-02-02 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4IA _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 5KDB _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 4IA C10 C1 C 0 1 N N N 4.712 5.472 17.167 -2.807 -0.043 0.002 C10 4IA 1 4IA C01 C2 C 0 1 N N N 2.801 -0.270 19.445 3.491 -0.331 1.250 C01 4IA 2 4IA C02 C3 C 0 1 N N N 4.244 0.008 19.086 2.933 0.353 0.000 C02 4IA 3 4IA C03 C4 C 0 1 N N N 4.754 -1.009 18.091 3.491 -0.332 -1.249 C03 4IA 4 4IA C04 C5 C 0 1 Y N N 4.393 1.449 18.607 1.429 0.249 0.001 C04 4IA 5 4IA C05 C6 C 0 1 Y N N 5.345 2.303 19.152 0.660 1.399 0.001 C05 4IA 6 4IA C06 C7 C 0 1 Y N N 5.449 3.601 18.688 -0.717 1.311 0.001 C06 4IA 7 4IA C07 C8 C 0 1 Y N N 4.624 4.061 17.666 -1.333 0.058 0.001 C07 4IA 8 4IA C08 C9 C 0 1 Y N N 3.676 3.203 17.124 -0.551 -1.098 0.001 C08 4IA 9 4IA C09 C10 C 0 1 Y N N 3.571 1.915 17.595 0.825 -0.996 -0.005 C09 4IA 10 4IA O11 O1 O 0 1 N N N 3.787 5.930 16.425 -3.485 0.965 -0.003 O11 4IA 11 4IA O12 O2 O 0 1 N N N 5.681 6.196 17.500 -3.399 -1.253 0.002 O12 4IA 12 4IA H011 H1 H 0 0 N N N 2.451 0.481 20.169 4.579 -0.257 1.250 H011 4IA 13 4IA H012 H2 H 0 0 N N N 2.181 -0.220 18.537 3.094 0.156 2.140 H012 4IA 14 4IA H013 H3 H 0 0 N N N 2.721 -1.273 19.890 3.200 -1.382 1.250 H013 4IA 15 4IA H021 H4 H 0 0 N N N 4.841 -0.097 20.004 3.225 1.403 0.000 H021 4IA 16 4IA H031 H5 H 0 0 N N N 4.617 -2.022 18.498 3.093 0.156 -2.139 H031 4IA 17 4IA H032 H6 H 0 0 N N N 4.194 -0.913 17.149 4.579 -0.257 -1.249 H032 4IA 18 4IA H033 H7 H 0 0 N N N 5.823 -0.832 17.901 3.200 -1.382 -1.249 H033 4IA 19 4IA H051 H8 H 0 0 N N N 6.001 1.953 19.935 1.138 2.367 0.000 H051 4IA 20 4IA H061 H9 H 0 0 N N N 6.180 4.266 19.124 -1.316 2.210 0.001 H061 4IA 21 4IA H081 H10 H 0 0 N N N 3.023 3.546 16.335 -1.021 -2.070 -0.003 H081 4IA 22 4IA H091 H11 H 0 0 N N N 2.832 1.254 17.167 1.432 -1.889 -0.005 H091 4IA 23 4IA H1 H12 H 0 1 N N N 5.578 7.059 17.117 -4.366 -1.269 0.002 H1 4IA 24 # 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 4IA O11 C10 DOUB N N 1 4IA C08 C09 DOUB Y N 2 4IA C08 C07 SING Y N 3 4IA C10 O12 SING N N 4 4IA C10 C07 SING N N 5 4IA C09 C04 SING Y N 6 4IA C07 C06 DOUB Y N 7 4IA C03 C02 SING N N 8 4IA C04 C02 SING N N 9 4IA C04 C05 DOUB Y N 10 4IA C06 C05 SING Y N 11 4IA C02 C01 SING N N 12 4IA C01 H011 SING N N 13 4IA C01 H012 SING N N 14 4IA C01 H013 SING N N 15 4IA C02 H021 SING N N 16 4IA C03 H031 SING N N 17 4IA C03 H032 SING N N 18 4IA C03 H033 SING N N 19 4IA C05 H051 SING N N 20 4IA C06 H061 SING N N 21 4IA C08 H081 SING N N 22 4IA C09 H091 SING N N 23 4IA O12 H1 SING N N 24 # 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 4IA InChI InChI 1.03 "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)" 4IA InChIKey InChI 1.03 CKMXAIVXVKGGFM-UHFFFAOYSA-N 4IA SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(cc1)C(O)=O" 4IA SMILES CACTVS 3.385 "CC(C)c1ccc(cc1)C(O)=O" 4IA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)c1ccc(cc1)C(=O)O" 4IA SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)c1ccc(cc1)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 4IA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-propan-2-ylbenzoic 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 4IA "Create component" 2016-06-08 RCSB 4IA "Initial release" 2018-02-07 RCSB #