data_UWE
# 
_chem_comp.id                                    UWE 
_chem_comp.name                                  "$l^{3}-oxidanylidynemethylnickel" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C Ni O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     2021-03-23 
_chem_comp.pdbx_modified_date                    2026-07-31 
_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                        86.703 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UWE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        MetalCoord 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7NYS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_comp_type                        "metal-containing ligand" 
# 
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 
UWE C  C1  C  -1 1 N N N N N N 4.135 -12.507 13.853 -1.388 0.129  -0.273 C  UWE 1 
UWE O  O1  O  1  1 N N N N N N 4.207 -12.608 15.064 -1.720 0.678  -1.311 O  UWE 2 
UWE NI NI1 NI ?  0 N N N N N N 4.055 -12.272 12.103 -0.902 -0.671 1.241  NI UWE 3 
# 
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 
_chem_comp_bond.pdbx_metal_coordination_flag 
_chem_comp_bond.pdbx_metal_pi_flag 
UWE NI C SING N N 1 Y N 
UWE C  O TRIP N N 2 N N 
# 
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 
UWE SMILES           ACDLabs              14.52   "[O+]#C[Ni]"                
UWE InChI            InChI                1.06    InChI=1S/CO.Ni/c1-2;/q+1;   
UWE InChIKey         InChI                1.06    IBXNIJKRMDYAOR-UHFFFAOYSA-N 
UWE SMILES_CANONICAL CACTVS               3.385   "[Ni]C#[O+]"                
UWE SMILES           CACTVS               3.385   "[Ni]C#[O+]"                
UWE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Ni]"              
UWE SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Ni]"              
# 
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 
UWE "SYSTEMATIC NAME" ACDLabs              14.52   "(carbonyl-kappaC)nickel(1+)" 
UWE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 oxidaniumylidynemethylnickel  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UWE "Create component"         2021-03-23 PDBE 
UWE "Initial release"          2022-04-13 RCSB 
UWE "Modify subcomponent list" 2026-05-19 RCSB 
UWE "Other modification"       2026-07-17 RCSB 
UWE "Other modification"       2026-07-28 RCSB 
UWE "Other modification"       2026-07-31 RCSB 
#