data_VYZ
# 
_chem_comp.id                                    VYZ 
_chem_comp.name                                  "N-(4-nitrophenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 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                    2022-10-28 
_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                        180.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYZ 
_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        7FNV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
VYZ N1 N1 N 0 1 N N N 10.914 0.997  -12.800 3.177  -0.187 0.071  N1 VYZ 1  
VYZ C7 C1 C 0 1 Y N N 9.977  -0.051 -9.329  -0.496 -0.784 -0.384 C7 VYZ 2  
VYZ O1 O1 O 0 1 N N N 10.916 -0.063 -13.354 3.933  0.743  0.291  O1 VYZ 3  
VYZ C1 C2 C 0 1 N N N 9.230  0.312  -6.498  -3.251 -0.198 0.108  C1 VYZ 4  
VYZ C5 C3 C 0 1 Y N N 10.576 1.051  -11.366 1.720  0.052  -0.035 C5 VYZ 5  
VYZ C6 C4 C 0 1 Y N N 10.277 -0.114 -10.682 0.864  -1.004 -0.284 C6 VYZ 6  
VYZ C4 C5 C 0 1 Y N N 10.576 2.283  -10.737 1.219  1.332  0.115  C4 VYZ 7  
VYZ C3 C6 C 0 1 Y N N 10.282 2.349  -9.401  -0.140 1.558  0.022  C3 VYZ 8  
VYZ C2 C7 C 0 1 Y N N 9.983  1.185  -8.683  -1.003 0.500  -0.234 C2 VYZ 9  
VYZ O2 O2 O 0 1 N N N 11.175 2.021  -13.363 3.621  -1.313 -0.067 O2 VYZ 10 
VYZ N  N2 N 0 1 N N N 9.707  1.324  -7.321  -2.379 0.727  -0.339 N  VYZ 11 
VYZ O  O3 O 0 1 N N N 9.012  -0.805 -6.918  -2.846 -1.262 0.525  O  VYZ 12 
VYZ C  C8 C 0 1 N N N 9.013  0.719  -5.063  -4.731 0.090  0.091  C  VYZ 13 
VYZ H1 H1 H 0 1 N N N 9.741  -0.951 -8.781  -1.164 -1.609 -0.583 H1 VYZ 14 
VYZ H2 H2 H 0 1 N N N 10.277 -1.064 -11.197 1.259  -2.003 -0.401 H2 VYZ 15 
VYZ H3 H3 H 0 1 N N N 10.805 3.181  -11.292 1.890  2.155  0.310  H3 VYZ 16 
VYZ H4 H4 H 0 1 N N N 10.281 3.305  -8.898  -0.531 2.558  0.140  H4 VYZ 17 
VYZ H5 H5 H 0 1 N N N 9.865  2.220  -6.907  -2.706 1.551  -0.735 H5 VYZ 18 
VYZ H6 H6 H 0 1 N N N 8.638  -0.142 -4.490  -4.902 1.087  -0.315 H6 VYZ 19 
VYZ H7 H7 H 0 1 N N N 9.965  1.060  -4.631  -5.237 -0.647 -0.532 H7 VYZ 20 
VYZ H8 H8 H 0 1 N N N 8.278  1.536  -5.021  -5.123 0.039  1.106  H8 VYZ 21 
# 
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 
VYZ O2 N1 DOUB N N 1  
VYZ O1 N1 DOUB N N 2  
VYZ N1 C5 SING N N 3  
VYZ C5 C4 DOUB Y N 4  
VYZ C5 C6 SING Y N 5  
VYZ C4 C3 SING Y N 6  
VYZ C6 C7 DOUB Y N 7  
VYZ C3 C2 DOUB Y N 8  
VYZ C7 C2 SING Y N 9  
VYZ C2 N  SING N N 10 
VYZ N  C1 SING N N 11 
VYZ O  C1 DOUB N N 12 
VYZ C1 C  SING N N 13 
VYZ C7 H1 SING N N 14 
VYZ C6 H2 SING N N 15 
VYZ C4 H3 SING N N 16 
VYZ C3 H4 SING N N 17 
VYZ N  H5 SING N N 18 
VYZ C  H6 SING N N 19 
VYZ C  H7 SING N N 20 
VYZ C  H8 SING N N 21 
# 
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 
VYZ SMILES           ACDLabs              12.01 "O=C(C)Nc1ccc(cc1)N(=O)=O"                                              
VYZ InChI            InChI                1.06  "InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)" 
VYZ InChIKey         InChI                1.06  NQRLPDFELNCFHW-UHFFFAOYSA-N                                             
VYZ SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[N](=O)=O"                                            
VYZ SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[N](=O)=O"                                            
VYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)N(=O)=O"                                              
VYZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)N(=O)=O"                                              
# 
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 
VYZ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-nitrophenyl)acetamide"     
VYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-nitrophenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYZ "Create component" 2022-09-02 RCSB 
VYZ "Initial release"  2022-11-02 RCSB 
# 
