data_ORT # _chem_comp.id ORT _chem_comp.name "(4~{S})-4-azanyl-5-oxidanylidene-pentanehydrazide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2024-09-27 _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 161.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORT _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 6YI1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 ORT N1 N1 N 0 1 N N N N N N -17.482 2.078 21.932 -3.360 0.379 0.341 N1 ORT 1 ORT C4 C4 C 0 1 N N N N N N -15.250 2.488 21.063 -0.898 0.576 0.478 C4 ORT 2 ORT C5 C5 C 0 1 N N N N N N -16.625 2.994 21.471 -2.151 -0.112 0.002 C5 ORT 3 ORT O O1 O 0 1 N N N N Y Y -13.646 5.152 22.830 3.445 0.032 -0.941 O ORT 4 ORT C C1 C 0 1 N N N N Y Y -13.241 3.984 22.892 2.804 -0.288 0.032 C ORT 5 ORT CA C2 C 0 1 N N S N Y N -14.142 2.855 23.405 1.600 0.521 0.440 CA ORT 6 ORT C3 C3 C 0 1 N N N N N N -14.510 1.870 22.270 0.327 -0.178 -0.043 C3 ORT 7 ORT N2 N2 N 0 1 N N N N N N -18.772 2.454 22.378 -4.496 -0.246 -0.090 N2 ORT 8 ORT N N4 N 0 1 N N N Y Y N -15.339 3.422 24.039 1.682 1.859 -0.162 N ORT 9 ORT O3 O3 O 0 1 N N N N N N -16.916 4.194 21.369 -2.072 -1.108 -0.686 O3 ORT 10 ORT H1 H1 H 0 1 N N N N N N -17.209 1.116 21.962 -3.423 1.173 0.894 H1 ORT 11 ORT H10 H2 H 0 1 N N N N N N -15.365 1.723 20.281 -0.881 1.600 0.103 H10 ORT 12 ORT H3 H3 H 0 1 N N N N N N -14.659 3.328 20.670 -0.881 0.588 1.567 H3 ORT 13 ORT HA H5 H 0 1 N N N N Y N -13.577 2.293 24.163 1.574 0.613 1.526 HA ORT 14 ORT H6 H6 H 0 1 N N N N N N -15.154 1.087 22.697 0.311 -1.201 0.332 H6 ORT 15 ORT H7 H7 H 0 1 N N N N N N -13.578 1.417 21.900 0.311 -0.190 -1.133 H7 ORT 16 ORT H8 H8 H 0 1 N N N N N N -19.269 1.642 22.685 -5.319 0.231 0.244 H8 ORT 17 ORT H9 H9 H 0 1 N N N N N N -18.687 3.100 23.137 -4.506 -0.323 -1.097 H9 ORT 18 ORT H H10 H 0 1 N N N Y Y N -15.065 4.052 24.766 1.707 1.801 -1.169 H ORT 19 ORT H2 H11 H 0 1 N N N Y Y N -15.876 3.915 23.355 0.920 2.443 0.148 H2 ORT 20 ORT OXT OXT O 0 1 N Y N N Y Y ? ? ? 3.163 -1.364 0.749 O1 ORT 21 ORT HXT HXT H 0 1 N Y N N Y Y ? ? ? 3.942 -1.852 0.448 H4 ORT 22 # 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 ORT C4 C5 SING N N 1 ORT C4 C3 SING N N 2 ORT O3 C5 DOUB N N 3 ORT C5 N1 SING N N 4 ORT N1 N2 SING N N 5 ORT C3 CA SING N N 6 ORT O C DOUB N N 7 ORT C CA SING N N 8 ORT CA N SING N N 9 ORT N1 H1 SING N N 10 ORT C4 H10 SING N N 11 ORT C4 H3 SING N N 12 ORT CA HA SING N N 13 ORT C3 H6 SING N N 14 ORT C3 H7 SING N N 15 ORT N2 H8 SING N N 16 ORT N2 H9 SING N N 17 ORT N H SING N N 18 ORT N H2 SING N N 19 ORT C OXT SING N N 20 ORT OXT HXT SING N N 21 # 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 ORT InChI InChI 1.06 "InChI=1S/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)/t3-/m0/s1" ORT InChIKey InChI 1.06 MOFBPUBBBREDCE-VKHMYHEASA-N ORT SMILES_CANONICAL CACTVS 3.385 "NNC(=O)CC[C@H](N)C(O)=O" ORT SMILES CACTVS 3.385 "NNC(=O)CC[CH](N)C(O)=O" ORT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)[C@@H](C(=O)O)N" ORT SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id ORT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-5-diazanyl-5-oxidanylidene-pentanoic 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 ORT "Create component" 2020-04-01 PDBE ORT "Initial release" 2020-07-01 RCSB ORT "Modify backbone" 2023-11-03 PDBE ORT "Other modification" 2024-06-28 PDBE ORT "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id ORT _pdbx_chem_comp_pcm.modified_residue_id GLU _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #