data_U9O
# 
_chem_comp.id                                    U9O 
_chem_comp.name                                  5-azanyl-1-oxidanyl-pentan-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-31 
_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                        117.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U9O 
_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        8Q7R 
_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_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 
U9O N   N1  N 0 1 N N N N N N 181.267 176.237 114.421 3.839  0.384  -0.030 N   U9O 1  
U9O C   C1  C 0 1 N N N N N N 182.038 177.817 120.212 -2.385 -0.743 0.016  C   U9O 2  
U9O O   O1  O 0 1 N N N N N N 180.662 176.243 119.096 -1.063 1.206  -0.023 O   U9O 3  
U9O C1  C2  C 0 1 N N N N N N 181.685 176.904 119.078 -1.074 -0.001 -0.002 C1  U9O 4  
U9O C2  C3  C 0 1 N N N N N N 182.624 176.798 117.898 0.225  -0.767 0.006  C2  U9O 5  
U9O C3  C4  C 0 1 N N N N N N 181.939 176.088 116.734 1.396  0.217  -0.016 C3  U9O 6  
U9O C4  C5  C 0 1 N N N N N N 181.669 177.042 115.581 2.714  -0.560 -0.009 C4  U9O 7  
U9O O1  O2  O 0 1 N Y N N N N 181.685 177.842 121.873 -3.463 0.195  0.005  O1  U9O 8  
U9O H1  H1  H 0 1 N N N N N N 181.082 176.839 113.645 3.782  1.033  0.741  H1  U9O 9  
U9O H2  H2  H 0 1 N N N N N N 182.004 175.604 114.184 4.722  -0.105 -0.025 H2  U9O 10 
U9O H4  H4  H 0 1 N N N N N N 183.138 177.817 120.194 -2.453 -1.384 -0.862 H4  U9O 11 
U9O H5  H5  H 0 1 N N N N N N 181.666 178.793 119.867 -2.445 -1.354 0.917  H5  U9O 12 
U9O H6  H6  H 0 1 N N N N N N 183.517 176.228 118.195 0.280  -1.378 0.906  H6  U9O 13 
U9O H7  H7  H 0 1 N N N N N N 182.923 177.808 117.581 0.273  -1.409 -0.874 H7  U9O 14 
U9O H8  H8  H 0 1 N N N N N N 180.983 175.669 117.083 1.340  0.829  -0.917 H8  U9O 15 
U9O H9  H9  H 0 1 N N N N N N 182.588 175.274 116.380 1.348  0.859  0.863  H9  U9O 16 
U9O H10 H10 H 0 1 N N N N N N 182.580 177.611 115.344 2.763  -1.202 -0.888 H10 U9O 17 
U9O H11 H11 H 0 1 N N N N N N 180.862 177.738 115.852 2.770  -1.171 0.892  H11 U9O 18 
U9O H12 H12 H 0 1 N N N N N N 182.097 178.598 122.273 -4.340 -0.213 0.016  H12 U9O 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 
U9O N  C4  SING N N 1  
U9O C4 C3  SING N N 2  
U9O C3 C2  SING N N 3  
U9O C2 C1  SING N N 4  
U9O C1 O   DOUB N N 5  
U9O C1 C   SING N N 6  
U9O C  O1  SING N N 7  
U9O N  H1  SING N N 8  
U9O N  H2  SING N N 9  
U9O C  H4  SING N N 10 
U9O C  H5  SING N N 11 
U9O C2 H6  SING N N 12 
U9O C2 H7  SING N N 13 
U9O C3 H8  SING N N 14 
U9O C3 H9  SING N N 15 
U9O C4 H10 SING N N 16 
U9O C4 H11 SING N N 17 
U9O O1 H12 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 
U9O InChI            InChI                1.06  "InChI=1S/C5H11NO2/c6-3-1-2-5(8)4-7/h7H,1-4,6H2" 
U9O InChIKey         InChI                1.06  RXEZLKNFLIROMJ-UHFFFAOYSA-N                      
U9O SMILES_CANONICAL CACTVS               3.385 "NCCCC(=O)CO"                                    
U9O SMILES           CACTVS               3.385 "NCCCC(=O)CO"                                    
U9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)CO)CN"                                  
U9O SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)CO)CN"                                  
# 
_pdbx_chem_comp_identifier.comp_id           U9O 
_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        5-azanyl-1-oxidanyl-pentan-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U9O "Create component" 2023-08-31 PDBE 
U9O "Initial release"  2024-02-21 RCSB 
U9O "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 U9O GLY None Crosslinker "Amino-acid backbone"   C-terminal     N  C  ? ? 
2 U9O CYS None Crosslinker "Amino-acid side chain" "Any position" C  SG ? ? 
3 U9O CYS None Crosslinker "Amino-acid side chain" "Any position" C3 SG ? ? 
# 
