data_W9E
# 
_chem_comp.id                                    W9E 
_chem_comp.name                                  "N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                        204.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W9E 
_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        5STL 
_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 
W9E N1 N1 N 0 1 N N N -2.883 18.277 -34.843 3.419  1.493  -0.000 N1 W9E 1  
W9E C7 C1 C 0 1 N N N -0.408 12.222 -35.538 -2.890 -0.098 -0.000 C7 W9E 2  
W9E C1 C2 C 0 1 Y N N -0.688 14.787 -35.928 -0.613 -1.135 0.000  C1 W9E 3  
W9E C5 C3 C 0 1 Y N N -2.495 15.914 -34.845 1.375  0.213  0.001  C5 W9E 4  
W9E C6 C4 C 0 1 N N N -3.334 17.091 -34.644 2.852  0.321  0.000  C6 W9E 5  
W9E C4 C5 C 0 1 Y N N -2.871 14.793 -34.206 0.589  1.365  0.001  C4 W9E 6  
W9E C3 C6 C 0 1 Y N N -2.168 13.721 -34.443 -0.787 1.258  0.001  C3 W9E 7  
W9E C2 C7 C 0 1 Y N N -1.087 13.670 -35.305 -1.387 0.012  0.000  C2 W9E 8  
W9E F2 F1 F 0 1 N N N -0.282 11.465 -34.451 -3.355 -0.132 1.319  F2 W9E 9  
W9E F  F2 F 0 1 N N N -1.009 11.415 -36.338 -3.438 1.008  -0.660 F  W9E 10 
W9E F1 F3 F 0 1 N N N 0.765  12.269 -36.057 -3.272 -1.271 -0.660 F1 W9E 11 
W9E C  C8 C 0 1 Y N N -1.413 15.943 -35.685 0.764  -1.041 0.000  C  W9E 12 
W9E N  N2 N 0 1 N N N -4.572 16.852 -34.247 3.625  -0.819 -0.000 N  W9E 13 
W9E O  O1 O 0 1 N N N -5.412 17.845 -34.248 5.038  -0.716 -0.000 O  W9E 14 
W9E H1 H1 H 0 1 N N N -3.575 18.976 -34.662 4.386  1.564  -0.001 H1 W9E 15 
W9E H2 H2 H 0 1 N N N 0.164  14.787 -36.592 -1.087 -2.105 0.005  H2 W9E 16 
W9E H3 H3 H 0 1 N N N -3.713 14.781 -33.530 1.056  2.339  0.001  H3 W9E 17 
W9E H4 H4 H 0 1 N N N -2.448 12.812 -33.932 -1.397 2.150  0.001  H4 W9E 18 
W9E H5 H5 H 0 1 N N N -1.124 16.869 -36.159 1.368  -1.936 0.001  H5 W9E 19 
W9E H6 H6 H 0 1 N N N -4.853 15.938 -33.955 3.203  -1.692 0.000  H6 W9E 20 
W9E H7 H7 H 0 1 N N N -6.260 17.543 -33.944 5.494  -1.568 -0.000 H7 W9E 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 
W9E F  C7 SING N N 1  
W9E F1 C7 SING N N 2  
W9E C1 C  DOUB Y N 3  
W9E C1 C2 SING Y N 4  
W9E C  C5 SING Y N 5  
W9E C7 C2 SING N N 6  
W9E C7 F2 SING N N 7  
W9E C2 C3 DOUB Y N 8  
W9E C5 C6 SING N N 9  
W9E C5 C4 DOUB Y N 10 
W9E N1 C6 DOUB N N 11 
W9E C6 N  SING N N 12 
W9E C3 C4 SING Y N 13 
W9E O  N  SING N N 14 
W9E N1 H1 SING N N 15 
W9E C1 H2 SING N N 16 
W9E C4 H3 SING N N 17 
W9E C3 H4 SING N N 18 
W9E C  H5 SING N N 19 
W9E N  H6 SING N N 20 
W9E O  H7 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 
W9E SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(cc1)C(=N)NO"                                                  
W9E InChI            InChI                1.06  "InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)" 
W9E InChIKey         InChI                1.06  QCVFLUSIBKAKPC-UHFFFAOYSA-N                                                  
W9E SMILES_CANONICAL CACTVS               3.385 "ONC(=N)c1ccc(cc1)C(F)(F)F"                                                  
W9E SMILES           CACTVS               3.385 "ONC(=N)c1ccc(cc1)C(F)(F)F"                                                  
W9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(cc1)C(F)(F)F)/NO"                                            
W9E SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=N)NO)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 
W9E "SYSTEMATIC NAME" ACDLabs              12.01 "N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide"  
W9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-oxidanyl-4-(trifluoromethyl)benzenecarboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W9E "Create component" 2022-09-02 RCSB 
W9E "Initial release"  2022-11-02 RCSB 
# 
