data_4OE
# 
_chem_comp.id                                    4OE 
_chem_comp.name                                  "5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H9 F5 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-27 
_chem_comp.pdbx_modified_date                    2015-07-31 
_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                        324.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4OE 
_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        4ZH4 
_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 
4OE FAC F1  F 0 1 N N N 31.267 96.731  7.915  3.772  0.808  1.625  FAC 4OE 1  
4OE CAW C1  C 0 1 N N N 31.885 96.440  9.022  3.756  -0.228 0.685  CAW 4OE 2  
4OE FAD F2  F 0 1 N N N 32.378 95.271  8.933  4.843  -0.087 -0.184 FAD 4OE 3  
4OE FAE F3  F 0 1 N N N 31.028 96.453  9.997  3.843  -1.458 1.346  FAE 4OE 4  
4OE CAU C2  C 0 1 Y N N 32.916 97.340  9.300  2.472  -0.172 -0.103 CAU 4OE 5  
4OE CAM C3  C 0 1 Y N N 33.378 98.281  8.379  1.543  0.813  0.164  CAM 4OE 6  
4OE CAQ C4  C 0 1 Y N N 33.499 97.270  10.554 2.230  -1.105 -1.098 CAQ 4OE 7  
4OE FAB F4  F 0 1 N N N 33.061 96.384  11.409 3.145  -2.063 -1.359 FAB 4OE 8  
4OE CAH C5  C 0 1 Y N N 34.528 98.129  10.906 1.051  -1.057 -1.825 CAH 4OE 9  
4OE CAK C6  C 0 1 Y N N 34.982 99.065  9.990  0.114  -0.080 -1.562 CAK 4OE 10 
4OE CAS C7  C 0 1 Y N N 34.414 99.143  8.726  0.356  0.864  -0.565 CAS 4OE 11 
4OE CAT C8  C 0 1 Y N N 34.876 100.060 7.880  -0.645 1.921  -0.282 CAT 4OE 12 
4OE CAL C9  C 0 1 Y N N 34.893 101.363 8.108  -0.419 3.308  -0.295 CAL 4OE 13 
4OE NAN N1  N 0 1 Y N N 35.441 101.928 7.029  -1.538 3.914  0.002  NAN 4OE 14 
4OE NAO N2  N 0 1 Y N N 35.745 101.071 6.205  -2.534 2.955  0.219  NAO 4OE 15 
4OE CAV C10 C 0 1 Y N N 35.412 99.880  6.689  -1.982 1.723  0.038  CAV 4OE 16 
4OE CAR C11 C 0 1 Y N N 35.606 98.732  6.052  -2.672 0.423  0.166  CAR 4OE 17 
4OE CAI C12 C 0 1 Y N N 36.688 97.932  6.389  -2.083 -0.614 0.892  CAI 4OE 18 
4OE CAF C13 C 0 1 Y N N 36.903 96.735  5.719  -2.732 -1.826 1.009  CAF 4OE 19 
4OE CAP C14 C 0 1 Y N N 36.038 96.344  4.708  -3.966 -2.014 0.407  CAP 4OE 20 
4OE FAA F5  F 0 1 N N N 36.246 95.213  4.078  -4.597 -3.203 0.525  FAA 4OE 21 
4OE CAG C15 C 0 1 Y N N 34.958 97.146  4.365  -4.555 -0.989 -0.316 CAG 4OE 22 
4OE CAJ C16 C 0 1 Y N N 34.743 98.343  5.035  -3.917 0.229  -0.434 CAJ 4OE 23 
4OE H1  H1  H 0 1 N N N 32.932 98.340  7.397  1.735  1.542  0.937  H1  4OE 24 
4OE H2  H2  H 0 1 N N N 34.973 98.069  11.888 0.867  -1.787 -2.600 H2  4OE 25 
4OE H3  H3  H 0 1 N N N 35.782 99.737  10.261 -0.804 -0.044 -2.130 H3  4OE 26 
4OE H4  H4  H 0 1 N N N 34.535 101.870 8.992  0.521  3.792  -0.513 H4  4OE 27 
4OE H6  H6  H 0 1 N N N 37.364 98.240  7.173  -1.122 -0.468 1.362  H6  4OE 28 
4OE H7  H7  H 0 1 N N N 37.742 96.110  5.985  -2.278 -2.628 1.570  H7  4OE 29 
4OE H8  H8  H 0 1 N N N 34.286 96.839  3.578  -5.516 -1.141 -0.783 H8  4OE 30 
4OE H9  H9  H 0 1 N N N 33.906 98.971  4.766  -4.377 1.027  -0.997 H9  4OE 31 
4OE H5  H5  H 0 1 N N N 36.172 101.241 5.317  -3.458 3.137  0.453  H5  4OE 32 
# 
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 
4OE FAA CAP SING N N 1  
4OE CAG CAP DOUB Y N 2  
4OE CAG CAJ SING Y N 3  
4OE CAP CAF SING Y N 4  
4OE CAJ CAR DOUB Y N 5  
4OE CAF CAI DOUB Y N 6  
4OE CAR CAI SING Y N 7  
4OE CAR CAV SING N N 8  
4OE NAO CAV SING Y N 9  
4OE NAO NAN SING Y N 10 
4OE CAV CAT DOUB Y N 11 
4OE NAN CAL DOUB Y N 12 
4OE CAT CAL SING Y N 13 
4OE CAT CAS SING N N 14 
4OE FAC CAW SING N N 15 
4OE CAM CAS DOUB Y N 16 
4OE CAM CAU SING Y N 17 
4OE CAS CAK SING Y N 18 
4OE FAD CAW SING N N 19 
4OE CAW CAU SING N N 20 
4OE CAW FAE SING N N 21 
4OE CAU CAQ DOUB Y N 22 
4OE CAK CAH DOUB Y N 23 
4OE CAQ CAH SING Y N 24 
4OE CAQ FAB SING N N 25 
4OE CAM H1  SING N N 26 
4OE CAH H2  SING N N 27 
4OE CAK H3  SING N N 28 
4OE CAL H4  SING N N 29 
4OE CAI H6  SING N N 30 
4OE CAF H7  SING N N 31 
4OE CAG H8  SING N N 32 
4OE CAJ H9  SING N N 33 
4OE NAO H5  SING N N 34 
# 
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 
4OE SMILES           ACDLabs              12.01 "FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F"                                                                  
4OE InChI            InChI                1.03  "InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)" 
4OE InChIKey         InChI                1.03  MQERCRUBCCKCNG-UHFFFAOYSA-N                                                                                
4OE SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F"                                                               
4OE SMILES           CACTVS               3.385 "Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F"                                                               
4OE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F"                                                             
4OE SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)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 
4OE "SYSTEMATIC NAME" ACDLabs              12.01 "5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole"    
4OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1H-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4OE "Create component" 2015-04-27 RCSB 
4OE "Initial release"  2015-08-05 RCSB 
# 
