data_1Z8 # _chem_comp.id 1Z8 _chem_comp.name "4-phenyl-3-(trifluoromethyl)-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 212.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Z8 _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 4OZ3 _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 1Z8 C2 C1 C 0 1 N N N 19.102 20.738 -6.862 -1.517 -1.111 -0.166 C2 1Z8 1 1Z8 C5 C2 C 0 1 Y N N 17.679 21.117 -6.863 -1.384 0.379 0.019 C5 1Z8 2 1Z8 C10 C3 C 0 1 Y N N 17.088 22.376 -6.878 -0.175 1.093 0.132 C10 1Z8 3 1Z8 C11 C4 C 0 1 Y N N 17.685 23.726 -6.901 1.192 0.516 0.089 C11 1Z8 4 1Z8 C12 C5 C 0 1 Y N N 17.037 24.769 -7.559 1.514 -0.579 0.887 C12 1Z8 5 1Z8 C13 C6 C 0 1 Y N N 17.594 26.033 -7.601 2.787 -1.112 0.843 C13 1Z8 6 1Z8 C14 C7 C 0 1 Y N N 18.801 26.275 -6.988 3.741 -0.560 0.008 C14 1Z8 7 1Z8 C15 C8 C 0 1 Y N N 19.458 25.261 -6.336 3.427 0.527 -0.787 C15 1Z8 8 1Z8 C16 C9 C 0 1 Y N N 18.913 23.989 -6.299 2.156 1.064 -0.755 C16 1Z8 9 1Z8 F1 F1 F 0 1 N N N 19.254 19.501 -7.068 -1.034 -1.768 0.970 F1 1Z8 10 1Z8 F3 F2 F 0 1 N N N 19.709 20.988 -5.712 -2.864 -1.439 -0.356 F3 1Z8 11 1Z8 F4 F3 F 0 1 N N N 19.806 21.362 -7.814 -0.778 -1.510 -1.285 F4 1Z8 12 1Z8 N6 N1 N 0 1 Y N N 16.783 20.138 -6.857 -2.369 1.233 0.099 N6 1Z8 13 1Z8 N7 N2 N 0 1 Y N N 15.596 20.781 -6.864 -1.834 2.515 0.269 N7 1Z8 14 1Z8 C9 C10 C 0 1 Y N N 15.740 22.115 -6.878 -0.489 2.411 0.287 C9 1Z8 15 1Z8 H18 H1 H 0 1 N N N 16.088 24.588 -8.042 0.770 -1.010 1.540 H18 1Z8 16 1Z8 H19 H2 H 0 1 N N N 17.081 26.832 -8.116 3.038 -1.961 1.462 H19 1Z8 17 1Z8 H20 H3 H 0 1 N N N 19.233 27.264 -7.020 4.736 -0.980 -0.024 H20 1Z8 18 1Z8 H21 H4 H 0 1 N N N 20.403 25.456 -5.851 4.176 0.954 -1.437 H21 1Z8 19 1Z8 H22 H5 H 0 1 N N N 19.445 23.193 -5.799 1.910 1.911 -1.379 H22 1Z8 20 1Z8 H8 H6 H 0 1 N N N 14.711 20.316 -6.859 -2.342 3.337 0.356 H8 1Z8 21 1Z8 H17 H7 H 0 1 N N N 14.945 22.846 -6.887 0.212 3.225 0.401 H17 1Z8 22 # 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 1Z8 F4 C2 SING N N 1 1Z8 C13 C12 DOUB Y N 2 1Z8 C13 C14 SING Y N 3 1Z8 C12 C11 SING Y N 4 1Z8 F1 C2 SING N N 5 1Z8 C14 C15 DOUB Y N 6 1Z8 C11 C10 SING N N 7 1Z8 C11 C16 DOUB Y N 8 1Z8 C10 C9 DOUB Y N 9 1Z8 C10 C5 SING Y N 10 1Z8 C9 N7 SING Y N 11 1Z8 N7 N6 SING Y N 12 1Z8 C5 C2 SING N N 13 1Z8 C5 N6 DOUB Y N 14 1Z8 C2 F3 SING N N 15 1Z8 C15 C16 SING Y N 16 1Z8 C12 H18 SING N N 17 1Z8 C13 H19 SING N N 18 1Z8 C14 H20 SING N N 19 1Z8 C15 H21 SING N N 20 1Z8 C16 H22 SING N N 21 1Z8 N7 H8 SING N N 22 1Z8 C9 H17 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 1Z8 SMILES ACDLabs 12.01 "FC(F)(F)c2nncc2c1ccccc1" 1Z8 InChI InChI 1.03 "InChI=1S/C10H7F3N2/c11-10(12,13)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)" 1Z8 InChIKey InChI 1.03 WXEWNBPXLKAGHA-UHFFFAOYSA-N 1Z8 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1n[nH]cc1c2ccccc2" 1Z8 SMILES CACTVS 3.385 "FC(F)(F)c1n[nH]cc1c2ccccc2" 1Z8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c[nH]nc2C(F)(F)F" 1Z8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c[nH]nc2C(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 1Z8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-phenyl-3-(trifluoromethyl)-1H-pyrazole" 1Z8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-phenyl-3-(trifluoromethyl)-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 1Z8 "Create component" 2014-02-27 RCSB 1Z8 "Initial release" 2014-04-02 RCSB 1Z8 "Modify descriptor" 2014-09-05 RCSB #