data_KFB # _chem_comp.id KFB _chem_comp.name "5-Aminovaleric Acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-aminopentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-17 _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 117.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RQS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 KFB CA CA C 0 1 N N N Y N N ? ? ? 0.874 -0.726 -0.012 CA KFB 1 KFB CB CB C 0 1 N N N Y N N ? ? ? -0.284 0.274 -0.004 CB KFB 2 KFB CG CG C 0 1 N N N Y N N ? ? ? -1.613 -0.484 -0.020 CG KFB 3 KFB CD CD C 0 1 N N N Y N N ? ? ? -2.771 0.516 -0.012 CD KFB 4 KFB C C C 0 1 N N N Y N Y ? ? ? 2.183 0.021 0.003 C KFB 5 KFB O O O 0 1 N N N Y N Y ? ? ? 2.189 1.229 0.018 O KFB 6 KFB OXT O1 O 0 1 N Y N Y N Y ? ? ? 3.342 -0.656 -0.001 O1 KFB 7 KFB H4 H4 H 0 1 N N N Y N N ? ? ? 0.809 -1.363 0.870 H4 KFB 8 KFB H5 H5 H 0 1 N N N Y N N ? ? ? -0.227 0.889 0.893 H5 KFB 9 KFB H6 H6 H 0 1 N N N Y N N ? ? ? -0.219 0.912 -0.886 H6 KFB 10 KFB H7 H7 H 0 1 N N N Y N N ? ? ? -1.670 -1.099 -0.918 H7 KFB 11 KFB H8 H8 H 0 1 N N N Y N N ? ? ? -1.677 -1.122 0.862 H8 KFB 12 KFB H9 H9 H 0 1 N N N Y N N ? ? ? -2.714 1.131 0.886 H9 KFB 13 KFB H11 H11 H 0 1 N N N Y N N ? ? ? -2.706 1.153 -0.894 H11 KFB 14 KFB HXT H12 H 0 1 N Y N Y N Y ? ? ? 4.155 -0.133 0.009 H12 KFB 15 KFB N N1 N 0 1 N N N Y Y N ? ? ? -4.047 -0.212 -0.027 N1 KFB 16 KFB HA H1 H 0 1 N N N Y N N ? ? ? 0.817 -1.341 -0.910 H1 KFB 17 KFB H2 H2 H 0 1 N Y N Y Y N ? ? ? -4.103 -0.858 0.746 H2 KFB 18 KFB H H3 H 0 1 N N N Y Y N ? ? ? -4.827 0.427 -0.022 H3 KFB 19 # 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 KFB O C DOUB N N 1 KFB C CA SING N N 2 KFB CA CB SING N N 3 KFB CB CG SING N N 4 KFB CG CD SING N N 5 KFB C OXT SING N N 6 KFB CA H4 SING N N 7 KFB CB H5 SING N N 8 KFB CB H6 SING N N 9 KFB CG H7 SING N N 10 KFB CG H8 SING N N 11 KFB CD H9 SING N N 12 KFB CD N SING N N 13 KFB CD H11 SING N N 14 KFB OXT HXT SING N N 15 KFB CA HA SING N N 16 KFB N H2 SING N N 17 KFB N H SING N N 18 # 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 KFB InChI InChI 1.03 "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" KFB InChIKey InChI 1.03 JJMDCOVWQOJGCB-UHFFFAOYSA-N KFB SMILES_CANONICAL CACTVS 3.385 "NCCCCC(O)=O" KFB SMILES CACTVS 3.385 "NCCCCC(O)=O" KFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCN)CC(=O)O" KFB SMILES "OpenEye OEToolkits" 2.0.7 "C(CCN)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id KFB _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 "5-azanylpentanoic 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 KFB "Create component" 2019-05-17 PDBE KFB "Initial release" 2019-10-23 RCSB KFB "Modify synonyms" 2020-06-05 PDBE KFB "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KFB _pdbx_chem_comp_synonyms.name "5-aminopentanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #