data_8T7 # _chem_comp.id 8T7 _chem_comp.name "1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 241.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8T7 _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 5PO9 _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 8T7 N1 N1 N 0 1 Y N N -6.651 10.453 1.015 -2.334 -1.355 -0.072 N1 8T7 1 8T7 N3 N2 N 0 1 N N N -4.839 11.726 -0.008 -0.569 -3.045 -0.173 N3 8T7 2 8T7 C4 C1 C 0 1 Y N N -6.867 13.983 0.095 1.214 -0.527 -0.031 C4 8T7 3 8T7 C5 C2 C 0 1 Y N N -5.734 14.724 0.412 1.888 0.075 -1.092 C5 8T7 4 8T7 C6 C3 C 0 1 Y N N -5.596 16.019 -0.065 3.267 0.133 -1.086 C6 8T7 5 8T7 C7 C4 C 0 1 Y N N -6.561 16.572 -0.874 3.980 -0.405 -0.030 C7 8T7 6 8T7 C8 C5 C 0 1 Y N N -7.678 15.843 -1.222 3.316 -1.004 1.026 C8 8T7 7 8T7 C10 C6 C 0 1 Y N N -8.190 12.003 1.151 -1.153 0.502 0.033 C10 8T7 8 8T7 C1 C7 C 0 1 N N N -6.022 9.156 1.144 -3.496 -2.246 -0.121 C1 8T7 9 8T7 C2 C8 C 0 1 Y N N -6.104 11.583 0.514 -1.039 -1.740 -0.096 C2 8T7 10 8T7 C3 C9 C 0 1 Y N N -7.052 12.597 0.582 -0.268 -0.593 -0.032 C3 8T7 11 8T7 C9 C10 C 0 1 Y N N -7.828 14.556 -0.732 1.937 -1.072 1.029 C9 8T7 12 8T7 C11 C11 C 0 1 N N N -9.485 12.651 1.494 -0.757 1.953 0.112 C11 8T7 13 8T7 F1 F1 F 0 1 N N N -9.255 13.786 2.155 -1.903 2.741 0.264 F1 8T7 14 8T7 F2 F2 F 0 1 N N N -10.147 11.825 2.302 0.091 2.147 1.208 F2 8T7 15 8T7 F3 F3 F 0 1 N N N -10.182 12.944 0.405 -0.091 2.320 -1.063 F3 8T7 16 8T7 N2 N3 N 0 1 Y N N -7.919 10.724 1.408 -2.375 0.042 0.003 N2 8T7 17 8T7 H1 H1 H 0 1 N N N -4.351 10.856 0.057 0.386 -3.216 -0.185 H1 8T7 18 8T7 H2 H2 H 0 1 N N N -4.904 12.001 -0.967 -1.195 -3.784 -0.214 H2 8T7 19 8T7 H3 H3 H 0 1 N N N -4.961 14.291 1.030 1.332 0.495 -1.917 H3 8T7 20 8T7 H4 H4 H 0 1 N N N -4.724 16.598 0.201 3.790 0.599 -1.908 H4 8T7 21 8T7 H5 H5 H 0 1 N N N -6.443 17.582 -1.238 5.058 -0.358 -0.029 H5 8T7 22 8T7 H6 H6 H 0 1 N N N -8.429 16.271 -1.870 3.877 -1.424 1.848 H6 8T7 23 8T7 H7 H7 H 0 1 N N N -6.729 8.449 1.602 -3.783 -2.412 -1.159 H7 8T7 24 8T7 H8 H8 H 0 1 N N N -5.730 8.789 0.149 -3.242 -3.199 0.343 H8 8T7 25 8T7 H9 H9 H 0 1 N N N -5.128 9.244 1.779 -4.326 -1.790 0.417 H9 8T7 26 8T7 H10 H10 H 0 1 N N N -8.707 13.987 -0.997 1.420 -1.539 1.853 H10 8T7 27 # 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 8T7 C8 C7 DOUB Y N 1 8T7 C8 C9 SING Y N 2 8T7 C7 C6 SING Y N 3 8T7 C9 C4 DOUB Y N 4 8T7 C6 C5 DOUB Y N 5 8T7 N3 C2 SING N N 6 8T7 C4 C5 SING Y N 7 8T7 C4 C3 SING N N 8 8T7 F3 C11 SING N N 9 8T7 C2 C3 DOUB Y N 10 8T7 C2 N1 SING Y N 11 8T7 C3 C10 SING Y N 12 8T7 N1 C1 SING N N 13 8T7 N1 N2 SING Y N 14 8T7 C10 N2 DOUB Y N 15 8T7 C10 C11 SING N N 16 8T7 C11 F1 SING N N 17 8T7 C11 F2 SING N N 18 8T7 N3 H1 SING N N 19 8T7 N3 H2 SING N N 20 8T7 C5 H3 SING N N 21 8T7 C6 H4 SING N N 22 8T7 C7 H5 SING N N 23 8T7 C8 H6 SING N N 24 8T7 C1 H7 SING N N 25 8T7 C1 H8 SING N N 26 8T7 C1 H9 SING N N 27 8T7 C9 H10 SING N N 28 # 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 8T7 SMILES ACDLabs 12.01 "n2(C)nc(C(F)(F)F)c(c1ccccc1)c2N" 8T7 InChI InChI 1.03 "InChI=1S/C11H10F3N3/c1-17-10(15)8(7-5-3-2-4-6-7)9(16-17)11(12,13)14/h2-6H,15H2,1H3" 8T7 InChIKey InChI 1.03 KCCKFLAAEZFOPE-UHFFFAOYSA-N 8T7 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(c(c1N)c2ccccc2)C(F)(F)F" 8T7 SMILES CACTVS 3.385 "Cn1nc(c(c1N)c2ccccc2)C(F)(F)F" 8T7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c(n1)C(F)(F)F)c2ccccc2)N" 8T7 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c(n1)C(F)(F)F)c2ccccc2)N" # 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 8T7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine" 8T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-4-phenyl-5-(trifluoromethyl)pyrazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8T7 "Create component" 2017-03-03 RCSB 8T7 "Initial release" 2017-03-15 RCSB #