data_FBE # _chem_comp.id FBE _chem_comp.name "(3E)-5-aminopent-3-enoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 115.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBE _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 1IHT _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 FBE C C C 0 1 N N N Y N Y 8.171 16.975 1.590 -1.954 -0.133 -0.008 C FBE 1 FBE O O O 0 1 N N N Y N Y 8.304 16.990 0.372 -1.630 -1.222 0.402 O FBE 2 FBE C1 C1 C 0 1 N N N Y N N 9.296 16.570 2.539 -0.957 0.998 -0.011 C1 FBE 3 FBE C2 C2 C 0 1 N N N Y N N 8.937 16.558 4.018 0.357 0.511 0.543 C2 FBE 4 FBE C3 C3 C 0 1 N N N Y N N 9.829 16.427 4.982 1.455 0.650 -0.158 C3 FBE 5 FBE C4 C4 C 0 1 N N N Y N N 9.357 16.424 6.431 2.769 0.163 0.396 C4 FBE 6 FBE N N N 0 1 N N N Y Y N 10.423 16.358 7.418 3.389 -0.765 -0.559 N FBE 7 FBE OXT O2 O 0 1 N Y N Y N Y 6.909 17.353 2.146 -3.199 0.069 -0.466 O2 FBE 8 FBE H11 H11 H 0 1 N N N Y N N 9.607 15.551 2.266 -0.813 1.352 -1.032 H11 FBE 9 FBE H12 H12 H 0 1 N N N Y N N 10.117 17.290 2.404 -1.332 1.814 0.606 H12 FBE 10 FBE H21 H2 H 0 1 N N N Y N N 7.898 16.662 4.293 0.393 0.047 1.517 H2 FBE 11 FBE H3 H3 H 0 1 N N N Y N N 10.878 16.323 4.747 1.418 1.114 -1.133 H3 FBE 12 FBE H41 H41 H 0 1 N N N Y N N 8.797 17.355 6.603 3.431 1.013 0.560 H41 FBE 13 FBE H42 H42 H 0 1 N N N Y N N 8.714 15.543 6.572 2.596 -0.351 1.342 H42 FBE 14 FBE H HN1 H 0 1 N N N Y Y N 10.028 16.361 8.337 3.501 -0.331 -1.464 HN1 FBE 15 FBE H2 HN2 H 0 1 N Y N Y Y N 10.950 15.518 7.284 4.273 -1.105 -0.211 HN2 FBE 16 FBE HXT H9 H 0 1 N Y N Y N Y 6.309 17.579 1.445 -3.802 -0.687 -0.448 H9 FBE 17 # 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 FBE C O DOUB N N 1 FBE C C1 SING N N 2 FBE C OXT SING N N 3 FBE C1 C2 SING N N 4 FBE C1 H11 SING N N 5 FBE C1 H12 SING N N 6 FBE C2 C3 DOUB N E 7 FBE C2 H21 SING N N 8 FBE C3 C4 SING N N 9 FBE C3 H3 SING N N 10 FBE C4 N SING N N 11 FBE C4 H41 SING N N 12 FBE C4 H42 SING N N 13 FBE N H SING N N 14 FBE N H2 SING N N 15 FBE OXT HXT SING N N 16 # 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 FBE SMILES ACDLabs 12.01 "O=C(O)C/C=C/CN" FBE SMILES_CANONICAL CACTVS 3.370 "NC/C=C/CC(O)=O" FBE SMILES CACTVS 3.370 "NCC=CCC(O)=O" FBE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(/C=C/CN)C(=O)O" FBE SMILES "OpenEye OEToolkits" 1.7.0 "C(C=CCN)C(=O)O" FBE InChI InChI 1.03 "InChI=1S/C5H9NO2/c6-4-2-1-3-5(7)8/h1-2H,3-4,6H2,(H,7,8)/b2-1+" FBE InChIKey InChI 1.03 IACMVGAGEKETDA-OWOJBTEDSA-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 FBE "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-5-aminopent-3-enoic acid" FBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E)-5-azanylpent-3-enoic 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 FBE "Create component" 1999-07-08 RCSB FBE "Other modification" 2011-01-28 RCSB FBE "Modify descriptor" 2011-06-04 RCSB FBE "Modify backbone" 2023-11-03 PDBE #