data_JLA # _chem_comp.id JLA _chem_comp.name "4-(piperidin-1-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 205.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLA _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 5QEO _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 JLA C13 C1 C 0 1 N N N -61.265 22.337 -12.703 -4.550 0.108 -0.470 C13 JLA 1 JLA C15 C2 C 0 1 N N N -63.669 22.612 -12.668 -2.401 1.198 0.183 C15 JLA 2 JLA O01 O1 O 0 1 N N N -69.641 20.288 -9.831 4.349 1.150 -0.354 O01 JLA 3 JLA C02 C3 C 0 1 N N N -68.610 20.243 -9.167 3.801 0.092 -0.113 C02 JLA 4 JLA O03 O2 O 0 1 N N N -68.528 19.867 -8.034 4.535 -1.029 0.035 O03 JLA 5 JLA C04 C4 C 0 1 Y N N -67.258 20.680 -9.787 2.335 0.034 0.018 C04 JLA 6 JLA C05 C5 C 0 1 Y N N -67.190 21.291 -10.963 1.703 -1.181 0.300 C05 JLA 7 JLA C06 C6 C 0 1 Y N N -66.006 21.687 -11.486 0.338 -1.231 0.421 C06 JLA 8 JLA C07 C7 C 0 1 Y N N -64.846 21.508 -10.839 -0.419 -0.073 0.263 C07 JLA 9 JLA C08 C8 C 0 1 Y N N -64.884 20.875 -9.659 0.206 1.138 -0.018 C08 JLA 10 JLA C09 C9 C 0 1 Y N N -66.071 20.461 -9.118 1.571 1.196 -0.135 C09 JLA 11 JLA N10 N1 N 0 1 N N N -63.602 21.909 -11.459 -1.803 -0.128 0.386 N10 JLA 12 JLA C11 C10 C 0 1 N N N -62.627 22.444 -10.569 -2.375 -1.116 -0.537 C11 JLA 13 JLA C12 C11 C 0 1 N N N -61.413 22.922 -11.299 -3.876 -1.253 -0.273 C12 JLA 14 JLA C14 C12 C 0 1 N N N -62.551 22.259 -13.484 -3.903 1.130 0.468 C14 JLA 15 JLA H132 H1 H 0 0 N N N -60.857 21.320 -12.610 -4.424 0.431 -1.503 H132 JLA 16 JLA H131 H2 H 0 0 N N N -60.559 22.966 -13.265 -5.613 0.024 -0.243 H131 JLA 17 JLA H152 H3 H 0 0 N N N -63.649 23.693 -12.466 -1.936 1.914 0.860 H152 JLA 18 JLA H151 H4 H 0 0 N N N -64.601 22.354 -13.191 -2.242 1.515 -0.847 H151 JLA 19 JLA H1 H5 H 0 1 N N N -69.387 19.607 -7.723 5.494 -0.941 -0.060 H1 JLA 20 JLA H051 H6 H 0 0 N N N -68.100 21.476 -11.515 2.290 -2.079 0.423 H051 JLA 21 JLA H061 H7 H 0 0 N N N -65.996 22.162 -12.456 -0.150 -2.169 0.639 H061 JLA 22 JLA H081 H8 H 0 0 N N N -63.963 20.688 -9.126 -0.384 2.034 -0.141 H081 JLA 23 JLA H091 H9 H 0 0 N N N -66.079 19.960 -8.161 2.056 2.137 -0.350 H091 JLA 24 JLA H112 H10 H 0 0 N N N -63.070 23.290 -10.022 -2.215 -0.788 -1.564 H112 JLA 25 JLA H111 H11 H 0 0 N N N -62.329 21.662 -9.856 -1.890 -2.080 -0.384 H111 JLA 26 JLA H122 H12 H 0 0 N N N -60.525 22.645 -10.713 -4.036 -1.594 0.749 H122 JLA 27 JLA H121 H13 H 0 0 N N N -61.469 24.017 -11.384 -4.303 -1.975 -0.969 H121 JLA 28 JLA H141 H14 H 0 0 N N N -62.496 22.951 -14.337 -4.350 2.110 0.303 H141 JLA 29 JLA H142 H15 H 0 0 N N N -62.686 21.232 -13.853 -4.064 0.826 1.503 H142 JLA 30 # 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 JLA C14 C13 SING N N 1 JLA C14 C15 SING N N 2 JLA C13 C12 SING N N 3 JLA C15 N10 SING N N 4 JLA C06 C05 DOUB Y N 5 JLA C06 C07 SING Y N 6 JLA N10 C07 SING N N 7 JLA N10 C11 SING N N 8 JLA C12 C11 SING N N 9 JLA C05 C04 SING Y N 10 JLA C07 C08 DOUB Y N 11 JLA O01 C02 DOUB N N 12 JLA C04 C02 SING N N 13 JLA C04 C09 DOUB Y N 14 JLA C08 C09 SING Y N 15 JLA C02 O03 SING N N 16 JLA C13 H132 SING N N 17 JLA C13 H131 SING N N 18 JLA C15 H152 SING N N 19 JLA C15 H151 SING N N 20 JLA O03 H1 SING N N 21 JLA C05 H051 SING N N 22 JLA C06 H061 SING N N 23 JLA C08 H081 SING N N 24 JLA C09 H091 SING N N 25 JLA C11 H112 SING N N 26 JLA C11 H111 SING N N 27 JLA C12 H122 SING N N 28 JLA C12 H121 SING N N 29 JLA C14 H141 SING N N 30 JLA C14 H142 SING N N 31 # 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 JLA SMILES ACDLabs 12.01 "C1CCN(CC1)c2ccc(C(=O)O)cc2" JLA InChI InChI 1.03 "InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)" JLA InChIKey InChI 1.03 DGJNUESQBVPXAY-UHFFFAOYSA-N JLA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)N2CCCCC2" JLA SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)N2CCCCC2" JLA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)N2CCCCC2" JLA SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)N2CCCCC2" # 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 JLA "SYSTEMATIC NAME" ACDLabs 12.01 "4-(piperidin-1-yl)benzoic acid" JLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-piperidin-1-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 JLA "Create component" 2018-09-11 RCSB JLA "Initial release" 2018-10-10 RCSB #