data_KAC # _chem_comp.id KAC _chem_comp.name "4-(benzoylamino)butanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-07 _chem_comp.pdbx_modified_date 2023-11-03 _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 207.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAC _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 4WHL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 KAC C CBR C 0 1 N N N Y N Y 12.092 62.611 150.412 4.761 0.376 0.002 CBR KAC 1 KAC O OAD O 0 1 N N N Y N Y 12.597 63.732 150.549 4.516 1.559 0.004 OAD KAC 2 KAC CBG CBG C 0 1 N N N Y N N 11.261 62.261 149.229 3.636 -0.627 0.001 CBG KAC 3 KAC CBC CBC C 0 1 N N N Y N N 10.903 63.557 148.558 2.296 0.111 0.001 CBC KAC 4 KAC CBE CBE C 0 1 N N N Y N N 9.557 63.888 149.134 1.153 -0.907 -0.000 CBE KAC 5 KAC N NBL N 0 1 N N N Y Y N 9.537 65.217 149.685 -0.130 -0.201 0.001 NBL KAC 6 KAC CBS CBS C 0 1 N N N N N N 8.551 65.410 150.540 -1.283 -0.899 -0.000 CBS KAC 7 KAC OAE OAE O 0 1 N N N N N N 7.749 64.496 150.791 -1.258 -2.114 -0.002 OAE KAC 8 KAC CBW CBW C 0 1 Y N N N N N 8.427 66.675 151.101 -2.578 -0.186 0.000 CBW KAC 9 KAC CAT CAT C 0 1 Y N N N N N 9.363 67.656 150.887 -2.611 1.209 -0.004 CAT KAC 10 KAC CAP CAP C 0 1 Y N N N N N 9.181 68.900 151.453 -3.823 1.868 -0.004 CAP KAC 11 KAC CAM CAM C 0 1 Y N N N N N 8.059 69.184 152.216 -5.005 1.149 0.001 CAM KAC 12 KAC CAQ CAQ C 0 1 Y N N N N N 7.104 68.196 152.416 -4.980 -0.235 0.006 CAQ KAC 13 KAC CAU CAU C 0 1 Y N N N N N 7.297 66.945 151.855 -3.774 -0.906 -0.001 CAU KAC 14 KAC H44 H44 H 0 1 N N N Y N N 11.832 61.622 148.540 3.707 -1.251 -0.890 H44 KAC 15 KAC H45 H45 H 0 1 N N N Y N N 10.350 61.734 149.548 3.707 -1.253 0.890 H45 KAC 16 KAC H46 H46 H 0 1 N N N Y N N 11.637 64.340 148.798 2.225 0.735 0.892 H46 KAC 17 KAC H47 H47 H 0 1 N N N Y N N 10.844 63.432 147.467 2.225 0.738 -0.888 H47 KAC 18 KAC H48 H48 H 0 1 N N N Y N N 8.800 63.818 148.339 1.224 -1.531 -0.891 H48 KAC 19 KAC H49 H49 H 0 1 N N N Y N N 9.320 63.166 149.930 1.224 -1.533 0.889 H49 KAC 20 KAC H H50 H 0 1 N N N Y Y N 10.203 65.923 149.444 -0.150 0.769 0.002 H50 KAC 21 KAC H51 H51 H 0 1 N N N N N N 10.234 67.455 150.281 -1.689 1.772 -0.007 H51 KAC 22 KAC H52 H52 H 0 1 N N N N N N 9.926 69.667 151.299 -3.849 2.948 -0.007 H52 KAC 23 KAC H53 H53 H 0 1 N N N N N N 7.929 70.164 152.651 -5.951 1.669 0.002 H53 KAC 24 KAC H54 H54 H 0 1 N N N N N N 6.221 68.401 153.003 -5.906 -0.790 0.010 H54 KAC 25 KAC H55 H55 H 0 1 N N N N N N 6.559 66.172 152.007 -3.756 -1.985 -0.002 H55 KAC 26 KAC OXT OXT O 0 1 N Y N Y N Y 12.352 61.539 151.172 6.036 -0.045 -0.004 OXT KAC 27 KAC HXT HXT H 0 1 N Y N Y N Y 12.988 61.770 151.839 6.723 0.635 -0.003 HXT KAC 28 # 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 KAC C CBG SING N N 1 KAC C O DOUB N N 2 KAC CBG CBC SING N N 3 KAC CBC CBE SING N N 4 KAC CBE N SING N N 5 KAC N CBS SING N N 6 KAC CBS OAE DOUB N N 7 KAC CBS CBW SING N N 8 KAC CBW CAU DOUB Y N 9 KAC CBW CAT SING Y N 10 KAC CAT CAP DOUB Y N 11 KAC CAP CAM SING Y N 12 KAC CAM CAQ DOUB Y N 13 KAC CAQ CAU SING Y N 14 KAC CBG H44 SING N N 15 KAC CBG H45 SING N N 16 KAC CBC H46 SING N N 17 KAC CBC H47 SING N N 18 KAC CBE H48 SING N N 19 KAC CBE H49 SING N N 20 KAC N H SING N N 21 KAC CAT H51 SING N N 22 KAC CAP H52 SING N N 23 KAC CAM H53 SING N N 24 KAC CAQ H54 SING N N 25 KAC CAU H55 SING N N 26 KAC C OXT SING N N 27 KAC OXT HXT SING N N 28 # 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 KAC SMILES ACDLabs 12.01 "O=C(NCCCC(=O)O)c1ccccc1" KAC InChI InChI 1.03 "InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)" KAC InChIKey InChI 1.03 BOZHPKGNNJPZKV-UHFFFAOYSA-N KAC SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCNC(=O)c1ccccc1" KAC SMILES CACTVS 3.385 "OC(=O)CCCNC(=O)c1ccccc1" KAC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)NCCCC(=O)O" KAC SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)NCCCC(=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 KAC "SYSTEMATIC NAME" ACDLabs 12.01 "4-(benzoylamino)butanoic acid" KAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-benzamidobutanoic 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 KAC "Create component" 2014-10-07 PDBJ KAC "Initial release" 2014-12-03 RCSB KAC "Modify backbone" 2023-11-03 PDBE #