data_VTH
# 
_chem_comp.id                                    VTH 
_chem_comp.name                                  4-methoxy-2-nitrobenzonitrile 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2026-04-06 
_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                        178.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VTH 
_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        7FM6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
VTH N1 N1 N 0  1 N N N N N N 1.435  13.167 -35.850 -2.980 -2.067 0.003  N1 VTH 1  
VTH C7 C1 C 0  1 N N N N N N 0.374  13.253 -35.492 -1.951 -1.587 0.003  C7 VTH 2  
VTH O1 O1 O 0  1 N N N N N N -2.564 10.600 -34.404 -1.630 2.476  -0.002 O1 VTH 3  
VTH C1 C2 C 0  1 Y N N N N N -3.306 14.501 -33.993 1.858  0.189  0.001  C1 VTH 4  
VTH C5 C3 C 0  1 Y N N N N N -1.877 12.694 -34.523 -0.529 0.411  0.000  C5 VTH 5  
VTH C6 C4 C 0  1 Y N N N N N -3.071 13.135 -33.992 0.721  0.988  -0.000 C6 VTH 6  
VTH C4 C5 C 0  1 Y N N N N N -0.938 13.568 -35.051 -0.653 -0.982 0.002  C4 VTH 7  
VTH C3 C6 C 0  1 Y N N N N N -1.244 14.886 -35.081 0.493  -1.781 -0.008 C3 VTH 8  
VTH C2 C7 C 0  1 Y N N N N N -2.409 15.377 -34.559 1.740  -1.195 -0.002 C2 VTH 9  
VTH N  N2 N 1  1 N N N N N N -1.647 11.287 -34.520 -1.739 1.263  -0.001 N  VTH 10 
VTH O2 O2 O -1 1 N N N N N N -0.573 10.889 -34.642 -2.844 0.751  -0.000 O2 VTH 11 
VTH O  O3 O 0  1 N N N N N N -4.363 15.066 -33.408 3.089  0.763  0.001  O  VTH 12 
VTH C  C8 C 0  1 N N N N N N -4.546 16.441 -33.393 4.215  -0.117 0.003  C  VTH 13 
VTH H1 H1 H 0  1 N N N N N N -3.796 12.442 -33.591 0.818  2.064  -0.002 H1 VTH 14 
VTH H2 H2 H 0  1 N N N N N N -0.544 15.574 -35.533 0.401  -2.857 -0.015 H2 VTH 15 
VTH H3 H3 H 0  1 N N N N N N -2.621 16.435 -34.591 2.626  -1.812 -0.002 H3 VTH 16 
VTH H4 H4 H 0  1 N N N N N N -5.478 16.682 -32.860 5.134  0.469  0.003  H4 VTH 17 
VTH H5 H5 H 0  1 N N N N N N -3.697 16.918 -32.881 4.184  -0.744 0.894  H5 VTH 18 
VTH H6 H6 H 0  1 N N N N N N -4.608 16.814 -34.426 4.185  -0.747 -0.886 H6 VTH 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 
VTH N1 C7 TRIP N N 1  
VTH C7 C4 SING N N 2  
VTH C3 C4 DOUB Y N 3  
VTH C3 C2 SING Y N 4  
VTH C4 C5 SING Y N 5  
VTH O2 N  SING N N 6  
VTH C2 C1 DOUB Y N 7  
VTH C5 N  SING N N 8  
VTH C5 C6 DOUB Y N 9  
VTH N  O1 DOUB N N 10 
VTH C1 C6 SING Y N 11 
VTH C1 O  SING N N 12 
VTH O  C  SING N N 13 
VTH C6 H1 SING N N 14 
VTH C3 H2 SING N N 15 
VTH C2 H3 SING N N 16 
VTH C  H4 SING N N 17 
VTH C  H5 SING N N 18 
VTH C  H6 SING N N 19 
# 
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 
VTH SMILES           ACDLabs              14.52   "COc1ccc(C#N)c(c1)[N+]([O-])=O"                                
VTH InChI            InChI                1.06    "InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3" 
VTH InChIKey         InChI                1.06    UUYPUFCWSUBTFP-UHFFFAOYSA-N                                    
VTH SMILES_CANONICAL CACTVS               3.385   "COc1ccc(C#N)c(c1)[N+]([O-])=O"                                
VTH SMILES           CACTVS               3.385   "COc1ccc(C#N)c(c1)[N+]([O-])=O"                                
VTH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c(c1)[N+](=O)[O-])C#N"                                
VTH SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c(c1)[N+](=O)[O-])C#N"                                
# 
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 
VTH "SYSTEMATIC NAME" ACDLabs              14.52   4-methoxy-2-nitrobenzonitrile         
VTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 4-methoxy-2-nitro-benzenecarbonitrile 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VTH "Create component"   2022-09-02 RCSB 
VTH "Initial release"    2022-11-02 RCSB 
VTH "Other modification" 2026-04-06 RCSB 
# 
