data_0W6 # _chem_comp.id 0W6 _chem_comp.name "(4S)-4-aminopentanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2E,4S)-4-aminopent-2-enoic acid, Bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-19 _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 0W6 _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 4FZC _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.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 0W6 N N14 N 0 1 N N N Y Y N 56.685 -156.798 11.733 2.181 1.255 0.533 N14 SC3 1 0W6 CA C15 C 0 1 N N S Y N N 57.324 -156.478 10.476 1.912 0.121 -0.361 C15 SC3 2 0W6 C16 C16 C 0 1 N N N N N N 57.628 -157.771 9.750 2.995 -0.944 -0.175 C16 SC3 3 0W6 C17 C17 C 0 1 N N N Y N N 56.432 -155.633 9.585 0.545 -0.479 -0.026 C17 SC3 4 0W6 C18 C18 C 0 1 N N N Y N N 55.971 -154.346 10.266 -0.550 0.545 -0.331 C18 SC3 5 0W6 C C19 C 0 1 N N N Y N Y 54.602 -154.507 10.866 -1.897 -0.045 -0.001 C19 SC3 6 0W6 O O20 O 0 1 N N N Y N Y 53.700 -155.059 10.207 -1.973 -1.170 0.434 O20 SC3 7 0W6 H H10 H 0 1 N N N Y Y N 57.303 -157.354 12.290 2.121 0.975 1.500 H10 SC3 8 0W6 HA H11 H 0 1 N N N Y N N 58.265 -155.938 10.658 1.914 0.465 -1.395 H11 SC3 9 0W6 H12 H12 H 0 1 N N N N N N 58.275 -158.401 10.378 2.993 -1.288 0.859 H12 SC3 10 0W6 H13 H13 H 0 1 N N N N N N 56.689 -158.304 9.541 2.795 -1.785 -0.839 H13 SC3 11 0W6 H14 H14 H 0 1 N N N N N N 58.141 -157.548 8.803 3.969 -0.516 -0.414 H14 SC3 12 0W6 H15 H15 H 0 1 N N N Y N N 55.545 -156.224 9.312 0.383 -1.373 -0.628 H15 SC3 13 0W6 H16 H16 H 0 1 N N N Y N N 56.991 -155.369 8.675 0.512 -0.742 1.031 H16 SC3 14 0W6 H17 H17 H 0 1 N N N Y N N 56.684 -154.087 11.063 -0.388 1.440 0.271 H17 SC3 15 0W6 H18 H18 H 0 1 N N N Y N N 55.943 -153.537 9.522 -0.518 0.808 -1.388 H18 SC3 16 0W6 OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.011 0.678 -0.189 OXT SC3 17 0W6 HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.852 0.257 0.037 HXT SC3 18 0W6 H2 H2 H 0 1 N Y N Y Y N 56.467 -155.953 12.221 3.079 1.669 0.331 H2 SC3 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 0W6 C17 C18 SING N N 1 0W6 C17 CA SING N N 2 0W6 C16 CA SING N N 3 0W6 O C DOUB N N 4 0W6 C18 C SING N N 5 0W6 CA N SING N N 6 0W6 N H SING N N 7 0W6 CA HA SING N N 8 0W6 C16 H12 SING N N 9 0W6 C16 H13 SING N N 10 0W6 C16 H14 SING N N 11 0W6 C17 H15 SING N N 12 0W6 C17 H16 SING N N 13 0W6 C18 H17 SING N N 14 0W6 C18 H18 SING N N 15 0W6 C OXT SING N N 16 0W6 OXT HXT SING N N 17 0W6 N H2 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 0W6 SMILES ACDLabs 12.01 "O=C(O)CCC(N)C" 0W6 InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" 0W6 InChIKey InChI 1.03 ABSTXSZPGHDTAF-BYPYZUCNSA-N 0W6 SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)CCC(O)=O" 0W6 SMILES CACTVS 3.370 "C[CH](N)CCC(O)=O" 0W6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CCC(=O)O)N" 0W6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC(=O)O)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 0W6 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-aminopentanoic acid" 0W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-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 0W6 "Create component" 2012-07-19 RCSB 0W6 "Initial release" 2012-10-19 RCSB 0W6 "Modify synonyms" 2021-03-13 RCSB 0W6 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0W6 _pdbx_chem_comp_synonyms.name "(2E,4S)-4-aminopent-2-enoic acid, Bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #