data_174 # _chem_comp.id 174 _chem_comp.name "4-CHLORO-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 156.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 174 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1T5D _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 174 CL4 CL4 CL 0 0 N N N -19.787 95.862 18.541 0.032 -0.000 -3.376 CL4 174 1 174 C4 C4 C 0 1 Y N N -19.932 94.201 19.219 0.005 -0.000 -1.640 C4 174 2 174 C5 C5 C 0 1 Y N N -18.817 93.715 19.901 -1.205 0.000 -0.969 C5 174 3 174 C6 C6 C 0 1 Y N N -18.847 92.452 20.466 -1.233 0.000 0.409 C6 174 4 174 C3 C3 C 0 1 Y N N -21.099 93.428 19.089 1.196 -0.000 -0.932 C3 174 5 174 C2 C2 C 0 1 Y N N -21.127 92.158 19.664 1.182 0.004 0.446 C2 174 6 174 C1 C1 C 0 1 Y N N -19.996 91.681 20.342 -0.036 -0.000 1.128 C1 174 7 174 C C C 0 1 N N N -19.962 90.330 20.989 -0.059 -0.000 2.605 C 174 8 174 O1 O1 O 0 1 N N N -20.968 89.592 20.924 1.097 -0.001 3.296 O1 174 9 174 O2 O2 O 0 1 N N N -18.919 89.991 21.597 -1.120 0.000 3.196 O2 174 10 174 H5 H5 H 0 1 N N N -17.907 94.332 19.994 -2.130 0.001 -1.526 H5 174 11 174 H6 H6 H 0 1 N N N -17.967 92.065 21.008 -2.178 0.000 0.931 H6 174 12 174 H3 H3 H 0 1 N N N -21.978 93.812 18.545 2.138 -0.001 -1.461 H3 174 13 174 H2 H2 H 0 1 N N N -22.035 91.537 19.583 2.110 0.003 0.997 H2 174 14 174 HO1 HO1 H 0 1 N N N -20.946 88.735 21.334 1.082 -0.001 4.263 HO1 174 15 # 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 174 CL4 C4 SING N N 1 174 C4 C5 DOUB Y N 2 174 C4 C3 SING Y N 3 174 C5 C6 SING Y N 4 174 C5 H5 SING N N 5 174 C6 C1 DOUB Y N 6 174 C6 H6 SING N N 7 174 C3 C2 DOUB Y N 8 174 C3 H3 SING N N 9 174 C2 C1 SING Y N 10 174 C2 H2 SING N N 11 174 C1 C SING N N 12 174 C O1 SING N N 13 174 C O2 DOUB N N 14 174 O1 HO1 SING N N 15 # 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 174 SMILES ACDLabs 10.04 "O=C(O)c1ccc(Cl)cc1" 174 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(Cl)cc1" 174 SMILES CACTVS 3.341 "OC(=O)c1ccc(Cl)cc1" 174 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)Cl" 174 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)Cl" 174 InChI InChI 1.03 "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" 174 InChIKey InChI 1.03 XRHGYUZYPHTUJZ-UHFFFAOYSA-N # 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 174 "SYSTEMATIC NAME" ACDLabs 10.04 "4-chlorobenzoic acid" 174 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-chlorobenzoic 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 174 "Create component" 2004-05-07 RCSB 174 "Modify descriptor" 2011-06-04 RCSB #