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 O2" 
_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                    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                        145.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ORT 
_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        6YI1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ORT N1  N1  N 0 1 N N N N N N -17.482 2.078 21.932 -3.009 0.587  0.119  N1  ORT 1  
ORT C4  C4  C 0 1 N N N N N N -15.250 2.488 21.063 -0.546 0.598  0.343  C4  ORT 2  
ORT C5  C5  C 0 1 N N N N N N -16.625 2.994 21.471 -1.847 -0.088 0.015  C5  ORT 3  
ORT O   O1  O 0 1 N N N Y N Y -13.646 5.152 22.830 3.967  -0.513 -0.376 O1  ORT 4  
ORT C   C1  C 0 1 N N N Y N Y -13.241 3.984 22.892 3.059  -0.686 0.401  C1  ORT 5  
ORT CA  C2  C 0 1 N N S Y N N -14.142 2.855 23.405 1.932  0.312  0.477  C2  ORT 6  
ORT C3  C3  C 0 1 N N N N N N -14.510 1.870 22.270 0.611  -0.384 0.144  C3  ORT 7  
ORT N2  N2  N 0 1 N N N N N N -18.772 2.454 22.378 -4.189 -0.034 -0.179 N2  ORT 8  
ORT N   N4  N 0 1 N N N Y Y N -15.339 3.422 24.039 2.172  1.396  -0.485 N4  ORT 9  
ORT O3  O3  O 0 1 N N N N N N -16.916 4.194 21.369 -1.849 -1.247 -0.343 O3  ORT 10 
ORT H1  H1  H 0 1 N N N N N N -17.209 1.116 21.962 -3.008 1.513  0.408  H1  ORT 11 
ORT H10 H2  H 0 1 N N N N N N -15.365 1.723 20.281 -0.411 1.456  -0.315 H2  ORT 12 
ORT H3  H3  H 0 1 N N N N N N -14.659 3.328 20.670 -0.564 0.933  1.380  H3  ORT 13 
ORT H4  H4  H 0 1 N N N Y N Y -12.233 3.756 22.578 3.054  -1.556 1.040  H4  ORT 14 
ORT HA  H5  H 0 1 N N N Y N N -13.577 2.293 24.163 1.881  0.726  1.485  H5  ORT 15 
ORT H6  H6  H 0 1 N N N N N N -15.154 1.087 22.697 0.477  -1.242 0.802  H6  ORT 16 
ORT H7  H7  H 0 1 N N N N N N -13.578 1.417 21.900 0.629  -0.719 -0.893 H7  ORT 17 
ORT H8  H8  H 0 1 N N N N N N -19.269 1.642 22.685 -4.305 -0.872 0.370  H8  ORT 18 
ORT H9  H9  H 0 1 N N N N N N -18.687 3.100 23.137 -4.970 0.593  -0.051 H9  ORT 19 
ORT H   H10 H 0 1 N N N Y Y N -15.065 4.052 24.766 3.006  1.912  -0.248 H10 ORT 20 
ORT H2  H11 H 0 1 N N N Y Y N -15.876 3.915 23.355 2.223  1.038  -1.427 H11 ORT 21 
# 
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 C  H4  SING N N 13 
ORT CA HA  SING N N 14 
ORT C3 H6  SING N N 15 
ORT C3 H7  SING N N 16 
ORT N2 H8  SING N N 17 
ORT N2 H9  SING N N 18 
ORT N  H   SING N N 19 
ORT N  H2  SING N N 20 
# 
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                1.03  "InChI=1S/C5H11N3O2/c6-4(3-9)1-2-5(10)8-7/h3-4H,1-2,6-7H2,(H,8,10)/t4-/m0/s1" 
ORT InChIKey         InChI                1.03  RRMHBOHVDYQTJV-BYPYZUCNSA-N                                                   
ORT SMILES_CANONICAL CACTVS               3.385 "NNC(=O)CC[C@H](N)C=O"                                                        
ORT SMILES           CACTVS               3.385 "NNC(=O)CC[CH](N)C=O"                                                         
ORT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)[C@@H](C=O)N"                                                     
ORT SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)C(C=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        "(4~{S})-4-azanyl-5-oxidanylidene-pentanehydrazide" 
# 
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 
#