data_LSQ # _chem_comp.id LSQ _chem_comp.name "3-(3-chlorophenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2020-04-17 _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 184.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSQ _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 6SQB _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 LSQ C10 C1 C 0 1 Y N N -12.917 204.413 7.920 2.331 -0.151 -0.007 C10 LSQ 1 LSQ C02 C2 C 0 1 N N N -8.292 203.592 11.462 -3.569 -0.357 -0.120 C02 LSQ 2 LSQ C04 C3 C 0 1 N N N -9.119 203.955 10.235 -2.141 -0.061 -0.503 C04 LSQ 3 LSQ C05 C4 C 0 1 N N N -10.210 204.982 10.516 -1.341 0.299 0.751 C05 LSQ 4 LSQ C06 C5 C 0 1 Y N N -11.078 205.145 9.273 0.086 0.595 0.368 C06 LSQ 5 LSQ C07 C6 C 0 1 Y N N -10.803 206.150 8.364 0.460 1.885 0.041 C07 LSQ 6 LSQ C08 C7 C 0 1 Y N N -11.591 206.286 7.235 1.769 2.157 -0.311 C08 LSQ 7 LSQ C09 C8 C 0 1 Y N N -12.644 205.419 7.012 2.704 1.140 -0.335 C09 LSQ 8 LSQ C11 C9 C 0 1 Y N N -12.131 204.274 9.049 1.021 -0.423 0.345 C11 LSQ 9 LSQ O01 O1 O 0 1 N N N -7.086 203.269 11.303 -3.911 -0.288 1.037 O01 LSQ 10 LSQ O03 O2 O 0 1 N N N -8.809 203.612 12.616 -4.460 -0.698 -1.064 O03 LSQ 11 LSQ CL CL1 CL 0 0 N N N -14.278 203.293 7.629 3.504 -1.430 -0.043 CL LSQ 12 LSQ H1 H1 H 0 1 N N N -9.594 203.039 9.852 -1.702 -0.939 -0.975 H1 LSQ 13 LSQ H2 H2 H 0 1 N N N -8.444 204.365 9.470 -2.119 0.776 -1.201 H2 LSQ 14 LSQ H3 H3 H 0 1 N N N -9.749 205.947 10.772 -1.781 1.177 1.223 H3 LSQ 15 LSQ H4 H4 H 0 1 N N N -10.831 204.638 11.356 -1.364 -0.538 1.449 H4 LSQ 16 LSQ H5 H5 H 0 1 N N N -9.977 206.825 8.534 -0.271 2.680 0.059 H5 LSQ 17 LSQ H6 H6 H 0 1 N N N -11.382 207.073 6.525 2.060 3.165 -0.567 H6 LSQ 18 LSQ H7 H7 H 0 1 N N N -13.254 205.528 6.128 3.727 1.354 -0.609 H7 LSQ 19 LSQ H8 H8 H 0 1 N N N -12.339 203.485 9.757 0.729 -1.431 0.601 H8 LSQ 20 LSQ H9 H9 H 0 1 N N N -8.158 203.358 13.260 -5.363 -0.879 -0.770 H9 LSQ 21 # # 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 LSQ C09 C08 DOUB Y N 1 LSQ C09 C10 SING Y N 2 LSQ C08 C07 SING Y N 3 LSQ CL C10 SING N N 4 LSQ C10 C11 DOUB Y N 5 LSQ C07 C06 DOUB Y N 6 LSQ C11 C06 SING Y N 7 LSQ C06 C05 SING N N 8 LSQ C04 C05 SING N N 9 LSQ C04 C02 SING N N 10 LSQ O01 C02 DOUB N N 11 LSQ C02 O03 SING N N 12 LSQ C04 H1 SING N N 13 LSQ C04 H2 SING N N 14 LSQ C05 H3 SING N N 15 LSQ C05 H4 SING N N 16 LSQ C07 H5 SING N N 17 LSQ C08 H6 SING N N 18 LSQ C09 H7 SING N N 19 LSQ C11 H8 SING N N 20 LSQ O03 H9 SING N N 21 # # 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 LSQ InChI InChI 1.03 "InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)" LSQ InChIKey InChI 1.03 CLTDVBQNUHHYCA-UHFFFAOYSA-N LSQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cccc(Cl)c1" LSQ SMILES CACTVS 3.385 "OC(=O)CCc1cccc(Cl)c1" LSQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CCC(=O)O" LSQ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id LSQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-(3-chlorophenyl)propanoic 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 LSQ "Create component" 2019-09-03 EBI LSQ "Initial release" 2020-04-22 RCSB ##