data_ZSN # _chem_comp.id ZSN _chem_comp.name "1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Aza-asparagine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-01 _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 133.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZSN _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 4AWB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZSN N N N 0 1 N N N Y Y N 21.944 33.254 -2.162 -0.880 1.831 0.053 N ZSN 1 ZSN C C C 0 1 N N N Y N Y 23.081 32.361 -0.342 -1.442 -0.451 0.074 C ZSN 2 ZSN O O O 0 1 N N N Y N Y 23.061 31.915 0.783 -1.161 -1.605 0.334 O ZSN 3 ZSN CB CB C 0 1 N N N N N N 20.687 32.028 -0.622 0.730 0.215 0.955 CB ZSN 4 ZSN CG CG C 0 1 N N N N N N 19.421 32.669 -1.106 1.744 -0.047 -0.129 CG ZSN 5 ZSN OD1 OD1 O 0 1 N N N N N N 19.125 33.790 -0.840 1.419 0.026 -1.295 OD1 ZSN 6 ZSN NA NA N 0 1 N N N Y N N 21.956 32.589 -1.032 -0.563 0.534 0.346 NA ZSN 7 ZSN ND2 ND2 N 0 1 N N N N N N 18.620 31.918 -1.800 3.013 -0.361 0.198 ND2 ZSN 8 ZSN OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.631 -0.158 -0.486 OXT ZSN 9 ZSN HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.227 -0.898 -0.662 HXT ZSN 10 ZSN H2 H2 H 0 1 N Y N Y Y N 22.297 34.177 -2.009 -1.743 2.102 0.499 H2 ZSN 11 ZSN H H H 0 1 N N N Y Y N 21.007 33.309 -2.507 -0.129 2.453 0.311 H ZSN 12 ZSN HB1C HB1C H 0 0 N N N N N N 20.662 32.055 0.477 0.629 -0.672 1.580 HB1C ZSN 13 ZSN HB2C HB2C H 0 0 N N N N N N 20.671 30.983 -0.964 1.061 1.055 1.567 HB2C ZSN 14 ZSN HD21 HD21 H 0 0 N N N N N N 17.744 32.281 -2.117 3.274 -0.420 1.131 HD21 ZSN 15 ZSN HD22 HD22 H 0 0 N N N N N N 18.880 30.977 -2.017 3.666 -0.530 -0.499 HD22 ZSN 16 # 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 ZSN N NA SING N N 1 ZSN C O DOUB N N 2 ZSN C NA SING N N 3 ZSN CB CG SING N N 4 ZSN CB NA SING N N 5 ZSN CG OD1 DOUB N N 6 ZSN CG ND2 SING N N 7 ZSN N H SING N N 8 ZSN N H2 SING N N 9 ZSN C OXT SING N N 10 ZSN OXT HXT SING N N 11 ZSN CB HB1C SING N N 12 ZSN CB HB2C SING N N 13 ZSN ND2 HD21 SING N N 14 ZSN ND2 HD22 SING N N 15 # 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 ZSN SMILES ACDLabs 12.01 "O=C(N)CN(N)C(=O)O" ZSN InChI InChI 1.03 "InChI=1S/C3H7N3O3/c4-2(7)1-6(5)3(8)9/h1,5H2,(H2,4,7)(H,8,9)" ZSN InChIKey InChI 1.03 AYJPQGDWEDBSTK-UHFFFAOYSA-N ZSN SMILES_CANONICAL CACTVS 3.385 "NN(CC(N)=O)C(O)=O" ZSN SMILES CACTVS 3.385 "NN(CC(N)=O)C(O)=O" ZSN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(C(=O)N)N(C(=O)O)N" ZSN SMILES "OpenEye OEToolkits" 1.9.2 "C(C(=O)N)N(C(=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 ZSN "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid" ZSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "azanyl-(2-azanyl-2-oxidanylidene-ethyl)carbamic 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 ZSN "Create component" 2012-06-01 EBI ZSN "Other modification" 2012-06-06 EBI ZSN "Initial release" 2013-06-26 RCSB ZSN "Modify descriptor" 2014-09-05 RCSB ZSN "Modify synonyms" 2021-03-01 PDBE ZSN "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZSN _pdbx_chem_comp_synonyms.name Aza-asparagine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #