data_0JU # _chem_comp.id 0JU _chem_comp.name "(4S,5Z)-4-amino-5-iminopentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-27 _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 129.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JU _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 3VB4 _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 0JU C C C 0 1 N N N Y N Y 2.905 -9.592 39.426 -2.579 0.669 0.437 C 0JU 1 0JU NF NF N 0 1 N N N N N N 3.924 -9.171 40.034 -3.554 0.484 -0.371 NF 0JU 2 0JU CA CA C 0 1 N N S Y N N 2.856 -11.065 39.149 -1.444 -0.321 0.486 CA 0JU 3 0JU N N N 0 1 N N N Y Y N 1.562 -11.722 39.343 -1.691 -1.398 -0.482 N 0JU 4 0JU CB CB C 0 1 N N N N N N 3.177 -11.295 37.677 -0.133 0.388 0.137 CB 0JU 5 0JU CG CG C 0 1 N N N N N N 4.666 -11.487 37.445 1.035 -0.585 0.307 CG 0JU 6 0JU CD CD C 0 1 N N N N N N 4.838 -11.861 35.993 2.325 0.113 -0.037 CD 0JU 7 0JU OE OE O 0 1 N N N N N N 4.071 -11.428 35.140 2.312 1.275 -0.384 OE 0JU 8 0JU NE NE N 0 1 N N N N N N 5.841 -12.672 35.718 3.494 -0.553 0.042 NE 0JU 9 0JU H1 H1 H 0 1 N Y N Y N Y 2.110 -8.928 39.121 -2.568 1.536 1.081 H1 0JU 10 0JU HNF H2 H 0 1 N N N N N N 3.889 -8.183 40.184 -4.283 1.124 -0.405 H2 0JU 11 0JU HA H3 H 0 1 N N N Y N N 3.619 -11.570 39.759 -1.372 -0.743 1.488 H3 0JU 12 0JU H H4 H 0 1 N N N Y Y N 1.274 -11.617 40.295 -2.516 -1.923 -0.236 H4 0JU 13 0JU H2 H5 H 0 1 N Y N Y Y N 0.882 -11.303 38.741 -1.761 -1.032 -1.420 H5 0JU 14 0JU H7 H7 H 0 1 N N N N N N 2.836 -10.424 37.098 -0.171 0.733 -0.897 H7 0JU 15 0JU H8 H8 H 0 1 N N N N N N 2.645 -12.194 37.333 0.005 1.242 0.800 H8 0JU 16 0JU H9 H9 H 0 1 N N N N N N 5.049 -12.291 38.091 1.072 -0.930 1.341 H9 0JU 17 0JU H10 H10 H 0 1 N N N N N N 5.206 -10.554 37.662 0.896 -1.439 -0.356 H10 0JU 18 0JU H11 H11 H 0 1 N N N N N N 6.005 -12.963 34.775 3.504 -1.482 0.320 H11 0JU 19 0JU H12 H12 H 0 1 N N N N N N 6.438 -12.996 36.452 4.324 -0.104 -0.180 H12 0JU 20 # 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 0JU OE CD DOUB N N 1 0JU NE CD SING N N 2 0JU CD CG SING N N 3 0JU CG CB SING N N 4 0JU CB CA SING N N 5 0JU CA N SING N N 6 0JU CA C SING N N 7 0JU C NF DOUB N N 8 0JU C H1 SING N N 9 0JU NF HNF SING N N 10 0JU CA HA SING N N 11 0JU N H SING N N 12 0JU N H2 SING N N 13 0JU CB H7 SING N N 14 0JU CB H8 SING N N 15 0JU CG H9 SING N N 16 0JU CG H10 SING N N 17 0JU NE H11 SING N N 18 0JU NE H12 SING N N 19 # 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 0JU SMILES ACDLabs 12.01 "O=C(N)CCC(C=[N@H])N" 0JU InChI InChI 1.03 "InChI=1S/C5H11N3O/c6-3-4(7)1-2-5(8)9/h3-4,6H,1-2,7H2,(H2,8,9)/b6-3-/t4-/m0/s1" 0JU InChIKey InChI 1.03 IBIWXPIHBJDWKY-XVZWPQLSSA-N 0JU SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(N)=O)C=N" 0JU SMILES CACTVS 3.370 "N[CH](CCC(N)=O)C=N" 0JU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C\[C@H](CCC(=O)N)N" 0JU SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)N)C(C=N)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 0JU "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,5Z)-4-amino-5-iminopentanamide" 0JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-azanyl-5-azanylidene-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0JU "Create component" 2012-01-27 PDBJ 0JU "Modify name" 2012-02-16 PDBJ 0JU "Modify formula" 2012-02-16 PDBJ 0JU "Modify value order" 2012-02-16 PDBJ 0JU "Initial release" 2012-12-07 RCSB 0JU "Modify backbone" 2023-11-03 PDBE #