data_AZH # _chem_comp.id AZH _chem_comp.name AZIDOHOMOALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N4 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-08-09 _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 145.140 _chem_comp.one_letter_code A _chem_comp.three_letter_code AZH _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 2XO2 _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 AZH N N N 0 1 N N N Y Y N -19.870 41.281 5.534 1.445 1.775 0.433 N AZH 1 AZH CA CA C 0 1 N N S Y N N -19.127 40.834 4.361 1.175 0.333 0.503 CA AZH 2 AZH CB CB C 0 1 N N N N N N -17.688 40.525 4.755 -0.042 -0.001 -0.362 CB AZH 3 AZH CG CG C 0 1 N N N N N N -16.802 41.735 4.788 -1.284 0.672 0.225 CG AZH 4 AZH ND ND N 0 1 N N N N N N -16.062 41.819 3.524 -2.450 0.353 -0.603 ND AZH 5 AZH NE NE N 1 1 N N N N N N -14.776 41.659 3.517 -3.327 -0.188 -0.154 NE AZH 6 AZH NZ NZ N 0 1 N N N N N N -13.495 41.478 3.562 -4.204 -0.729 0.294 NZ AZH 7 AZH C C C 0 1 N N N Y N Y -19.729 39.623 3.658 2.374 -0.428 -0.002 C AZH 8 AZH O O O 0 1 N N N Y N Y -19.801 39.598 2.433 3.189 0.125 -0.703 O AZH 9 AZH OXT OX0 O 0 1 N Y N Y N Y -19.950 38.552 4.411 2.537 -1.719 0.326 OX0 AZH 10 AZH H HN1 H 0 1 N N N Y Y N -19.244 41.383 6.307 2.205 2.031 1.046 HN1 AZH 11 AZH H2 HN2 H 0 1 N Y N Y Y N -20.304 42.160 5.338 1.634 2.062 -0.516 HN2 AZH 12 AZH HA HA H 0 1 N N N Y N N -19.175 41.663 3.639 0.975 0.050 1.537 HA AZH 13 AZH HB1C HB1C H 0 0 N N N N N N -17.697 40.080 5.761 0.123 0.361 -1.376 HB1C AZH 14 AZH HB2C HB2C H 0 0 N N N N N N -17.281 39.845 3.992 -0.189 -1.081 -0.381 HB2C AZH 15 AZH HG1C HG1C H 0 0 N N N N N N -17.415 42.639 4.918 -1.449 0.310 1.240 HG1C AZH 16 AZH HG2C HG2C H 0 0 N N N N N N -16.096 41.656 5.628 -1.137 1.752 0.244 HG2C AZH 17 AZH HZ HZ H 0 1 N N N N N N -12.503 41.386 3.481 -4.234 -1.699 0.282 HZ AZH 18 AZH HXT HX0 H 0 1 N Y N Y N Y -20.161 37.811 3.855 3.321 -2.165 -0.022 HX0 AZH 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 AZH N CA SING N N 1 AZH CA CB SING N N 2 AZH CA C SING N N 3 AZH CB CG SING N N 4 AZH CG ND SING N N 5 AZH ND NE DOUB N N 6 AZH NE NZ DOUB N N 7 AZH C O DOUB N N 8 AZH C OXT SING N N 9 AZH N H SING N N 10 AZH N H2 SING N N 11 AZH CA HA SING N N 12 AZH CB HB1C SING N N 13 AZH CB HB2C SING N N 14 AZH CG HG1C SING N N 15 AZH CG HG2C SING N N 16 AZH NZ HZ SING N N 17 AZH OXT HXT 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 AZH SMILES ACDLabs 10.04 "O=C(O)C(N)CC\N=[N+]=[N@H]" AZH SMILES_CANONICAL CACTVS 3.352 "N[C@@H](CCN=[N+]=N)C(O)=O" AZH SMILES CACTVS 3.352 "N[CH](CCN=[N+]=N)C(O)=O" AZH SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CN=[N+]=N)[C@@H](C(=O)O)N" AZH SMILES "OpenEye OEToolkits" 1.6.1 "C(CN=[N+]=N)C(C(=O)O)N" AZH InChI InChI 1.03 "InChI=1S/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3,6H,1-2,5H2/p+1/t3-/m0/s1" AZH InChIKey InChI 1.03 ZYCQYIKWMNNPJE-VKHMYHEASA-O # 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 AZH "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(3S)-3-amino-3-carboxypropyl]triaza-1,2-dien-2-ium" AZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(3S)-3-amino-4-hydroxy-4-oxo-butyl]imino-imino-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AZH "Create component" 2010-08-09 EBI AZH "Modify descriptor" 2011-06-04 RCSB AZH "Other modification" 2019-04-17 PDBE AZH "Modify backbone" 2023-11-03 PDBE #