data_VQO
# 
_chem_comp.id                                    VQO 
_chem_comp.name                                  methanimidate 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2023-08-04 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        44.033 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQO 
_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        8K6X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VQO N   N1 N 0  1 N N N N N N -19.013 5.120 11.490 -1.162 -0.176 -0.000 N   VQO 1 
VQO C   C1 C 0  1 N N N N N N -18.826 5.716 10.336 -0.041 0.463  0.000  C   VQO 2 
VQO O   O1 O -1 1 N N N N N N -18.905 6.980 10.213 1.124  -0.219 -0.000 O   VQO 3 
VQO HN1 H1 H 0  1 N N N N N N -19.216 5.773 12.220 -1.168 -1.146 -0.000 HN1 VQO 4 
VQO H2  H3 H 0  1 N N N N N N -18.599 5.117 9.466  -0.034 1.543  0.000  H2  VQO 5 
# 
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 
VQO O C   SING N N 1 
VQO C N   DOUB N N 2 
VQO N HN1 SING N N 3 
VQO C H2  SING N N 4 
# 
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 
VQO InChI            InChI                1.06  "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)/p-1" 
VQO InChIKey         InChI                1.06  ZHNUHDYFZUAESO-UHFFFAOYSA-M              
VQO SMILES_CANONICAL CACTVS               3.385 "[O-]C=N"                                
VQO SMILES           CACTVS               3.385 "[O-]C=N"                                
VQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\[O-]"                           
VQO SMILES           "OpenEye OEToolkits" 2.0.7 "C(=N)[O-]"                              
# 
_pdbx_chem_comp_identifier.comp_id           VQO 
_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        methanimidate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VQO "Create component" 2023-08-04 PDBJ 
VQO "Initial release"  2023-12-13 RCSB 
# 
