data_VVF
# 
_chem_comp.id                                    VVF 
_chem_comp.name                                  "2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 F3 N2 O" 
_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                        228.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VVF 
_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        7FMN 
_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 
VVF N1 N1  N 0 1 N N N -6.512 17.345 -35.411 -4.982 1.880  0.407  N1 VVF 1  
VVF C7 C1  C 0 1 N N N -5.254 16.809 -33.201 -3.921 -0.342 -0.452 C7 VVF 2  
VVF C8 C2  C 0 1 N N N -5.949 17.120 -34.430 -4.520 0.913  0.033  C8 VVF 3  
VVF C9 C3  C 0 1 N N N 0.572  13.508 -36.104 2.510  1.067  -0.069 C9 VVF 4  
VVF C1 C4  C 0 1 Y N N -1.008 12.041 -34.772 2.395  -1.403 0.322  C1 VVF 5  
VVF C5 C5  C 0 1 Y N N -3.048 13.024 -33.926 0.333  -2.608 0.144  C5 VVF 6  
VVF C6 C6  C 0 1 N N N -4.495 15.483 -33.281 -2.461 -0.379 -0.078 C6 VVF 7  
VVF C4 C7  C 0 1 Y N N -2.691 14.268 -34.447 -0.328 -1.428 -0.171 C4 VVF 8  
VVF C3 C8  C 0 1 Y N N -1.498 14.399 -35.141 0.382  -0.237 -0.249 C3 VVF 9  
VVF C2 C9  C 0 1 Y N N -0.678 13.270 -35.291 1.740  -0.227 0.003  C2 VVF 10 
VVF F2 F1  F 0 1 N N N 1.021  12.484 -36.816 3.827  0.805  -0.459 F2 VVF 11 
VVF F  F2  F 0 1 N N N 0.388  14.532 -36.977 1.907  1.916  -1.003 F  VVF 12 
VVF F1 F3  F 0 1 N N N 1.639  13.830 -35.366 2.509  1.681  1.188  F1 VVF 13 
VVF C  C10 C 0 1 Y N N -2.209 11.931 -34.088 1.692  -2.592 0.389  C  VVF 14 
VVF N  N2  N 0 1 N N N -3.489 15.413 -34.241 -1.705 -1.440 -0.420 N  VVF 15 
VVF O  O1  O 0 1 N N N -4.779 14.560 -32.530 -1.968 0.546  0.532  O  VVF 16 
VVF H1 H1  H 0 1 N N N -4.536 17.615 -32.987 -4.434 -1.189 0.002  H1 VVF 17 
VVF H2 H2  H 0 1 N N N -5.989 16.747 -32.385 -4.019 -0.396 -1.536 H2 VVF 18 
VVF H3 H3  H 0 1 N N N -0.354 11.190 -34.893 3.457  -1.393 0.514  H3 VVF 19 
VVF H4 H4  H 0 1 N N N -3.981 12.911 -33.394 -0.215 -3.537 0.197  H4 VVF 20 
VVF H5 H5  H 0 1 N N N -1.205 15.351 -35.558 -0.127 0.681  -0.503 H5 VVF 21 
VVF H6 H6  H 0 1 N N N -2.497 10.976 -33.673 2.207  -3.509 0.634  H6 VVF 22 
VVF H7 H7  H 0 1 N N N -3.324 16.216 -34.814 -2.115 -2.213 -0.840 H7 VVF 23 
# 
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 
VVF F  C9 SING N N 1  
VVF F2 C9 SING N N 2  
VVF C9 F1 SING N N 3  
VVF C9 C2 SING N N 4  
VVF N1 C8 TRIP N N 5  
VVF C2 C3 DOUB Y N 6  
VVF C2 C1 SING Y N 7  
VVF C3 C4 SING Y N 8  
VVF C1 C  DOUB Y N 9  
VVF C4 N  SING N N 10 
VVF C4 C5 DOUB Y N 11 
VVF C8 C7 SING N N 12 
VVF N  C6 SING N N 13 
VVF C  C5 SING Y N 14 
VVF C6 C7 SING N N 15 
VVF C6 O  DOUB N N 16 
VVF C7 H1 SING N N 17 
VVF C7 H2 SING N N 18 
VVF C1 H3 SING N N 19 
VVF C5 H4 SING N N 20 
VVF C3 H5 SING N N 21 
VVF C  H6 SING N N 22 
VVF N  H7 SING N N 23 
# 
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 
VVF SMILES           ACDLabs              12.01 "O=C(Nc1cc(ccc1)C(F)(F)F)CC#N"                                                        
VVF InChI            InChI                1.06  "InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)" 
VVF InChIKey         InChI                1.06  HYPXSLNQQNLJDY-UHFFFAOYSA-N                                                           
VVF SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(NC(=O)CC#N)c1"                                                        
VVF SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(NC(=O)CC#N)c1"                                                        
VVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)CC#N)C(F)(F)F"                                                      
VVF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)CC#N)C(F)(F)F"                                                      
# 
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 
VVF "SYSTEMATIC NAME" ACDLabs              12.01 "2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide"     
VVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-cyano-~{N}-[3-(trifluoromethyl)phenyl]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 
VVF "Create component" 2022-09-02 RCSB 
VVF "Initial release"  2022-11-02 RCSB 
# 
