data_O8I
# 
_chem_comp.id                                    O8I 
_chem_comp.name                                  "ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-30 
_chem_comp.pdbx_modified_date                    2023-02-24 
_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                        173.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O8I 
_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        8AUB 
_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.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 
O8I N1  N1  N 0 1 N N N -0.768 -8.949  -0.772 0.365  -1.658 0.000  N1  O8I 1  
O8I C4  C1  C 0 1 N N N -1.299 -6.726  0.167  -0.700 0.507  0.000  C4  O8I 2  
O8I C5  C2  C 0 1 N N N -0.270 -7.618  -4.499 4.323  0.228  -0.000 C5  O8I 3  
O8I C6  C3  C 0 1 N N N -2.721 -5.822  1.805  -3.059 0.869  0.000  C6  O8I 4  
O8I C7  C4  C 0 1 N N N -3.142 -4.438  1.302  -4.362 0.066  0.000  C7  O8I 5  
O8I C1  C5  C 0 1 N N N -1.262 -8.139  -3.496 3.065  -0.642 -0.000 C1  O8I 6  
O8I C2  C6  C 0 1 N N N -1.318 -7.176  -2.332 1.844  0.242  -0.000 C2  O8I 7  
O8I C3  C7  C 0 1 N N N -1.086 -7.713  -0.950 0.499  -0.360 -0.000 C3  O8I 8  
O8I O1  O1  O 0 1 N N N -2.571 -6.673  0.696  -1.929 -0.043 0.000  O1  O8I 9  
O8I O2  O2  O 0 1 N N N -1.562 -6.016  -2.445 1.968  1.448  -0.000 O2  O8I 10 
O8I O3  O3  O 0 1 N N N -0.432 -6.009  0.536  -0.575 1.715  -0.000 O3  O8I 11 
O8I O4  O4  O 0 1 N N N -0.569 -9.429  0.502  -0.928 -2.236 0.000  O4  O8I 12 
O8I H1  H1  H 0 1 N N N -0.216 -8.307  -5.354 5.206  -0.411 -0.000 H1  O8I 13 
O8I H2  H2  H 0 1 N N N -0.589 -6.625  -4.848 4.330  0.857  -0.890 H2  O8I 14 
O8I H3  H3  H 0 1 N N N 0.721  -7.540  -4.028 4.330  0.857  0.890  H3  O8I 15 
O8I H4  H4  H 0 1 N N N -3.493 -6.223  2.478  -3.020 1.497  -0.890 H4  O8I 16 
O8I H5  H5  H 0 1 N N N -1.766 -5.746  2.346  -3.020 1.497  0.890  H5  O8I 17 
O8I H6  H6  H 0 1 N N N -3.264 -3.758  2.158  -5.210 0.751  0.000  H6  O8I 18 
O8I H7  H7  H 0 1 N N N -2.369 -4.042  0.627  -4.402 -0.562 -0.890 H7  O8I 19 
O8I H8  H8  H 0 1 N N N -4.095 -4.520  0.760  -4.402 -0.562 0.890  H8  O8I 20 
O8I H9  H9  H 0 1 N N N -2.255 -8.216  -3.962 3.058  -1.271 -0.890 H9  O8I 21 
O8I H10 H10 H 0 1 N N N -0.945 -9.131  -3.142 3.058  -1.271 0.890  H10 O8I 22 
O8I H11 H11 H 0 1 N N N -0.343 -10.351 0.462  -0.926 -3.203 0.000  H11 O8I 23 
# 
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 
O8I C5 C1  SING N N 1  
O8I C1 C2  SING N N 2  
O8I O2 C2  DOUB N N 3  
O8I C2 C3  SING N N 4  
O8I C3 N1  DOUB N Z 5  
O8I C3 C4  SING N N 6  
O8I N1 O4  SING N N 7  
O8I C4 O3  DOUB N N 8  
O8I C4 O1  SING N N 9  
O8I O1 C6  SING N N 10 
O8I C7 C6  SING N N 11 
O8I C5 H1  SING N N 12 
O8I C5 H2  SING N N 13 
O8I C5 H3  SING N N 14 
O8I C6 H4  SING N N 15 
O8I C6 H5  SING N N 16 
O8I C7 H6  SING N N 17 
O8I C7 H7  SING N N 18 
O8I C7 H8  SING N N 19 
O8I C1 H9  SING N N 20 
O8I C1 H10 SING N N 21 
O8I O4 H11 SING N N 22 
# 
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 
O8I InChI            InChI                1.06    "InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-" 
O8I InChIKey         InChI                1.06    FOGXVRUMMPWXRL-VURMDHGXSA-N                                            
O8I SMILES_CANONICAL CACTVS               3.385   "CCOC(=O)\C(=N/O)C(=O)CC"                                              
O8I SMILES           CACTVS               3.385   "CCOC(=O)C(=NO)C(=O)CC"                                                
O8I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)/C(=N/O)/C(=O)OCC"                                             
O8I SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)C(=NO)C(=O)OCC"                                                
# 
_pdbx_chem_comp_identifier.comp_id           O8I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O8I "Create component" 2022-08-30 PDBE 
O8I "Initial release"  2023-03-01 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      O8I 
_pdbx_chem_comp_synonyms.name         "ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
