data_FJ1 # _chem_comp.id FJ1 _chem_comp.name "6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 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 2012-11-15 _chem_comp.pdbx_modified_date 2013-05-10 _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 232.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ1 _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 4HY6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FJ1 C01 C01 C 0 1 N N N -7.145 -14.458 -24.808 -2.085 1.224 -0.710 C01 FJ1 1 FJ1 C02 C02 C 0 1 N N N -5.841 -14.487 -24.066 -2.861 0.154 0.065 C02 FJ1 2 FJ1 C03 C03 C 0 1 N N N -4.711 -13.892 -24.859 -2.391 -1.249 -0.331 C03 FJ1 3 FJ1 C04 C04 C 0 1 N N N -7.513 -13.116 -25.309 -0.623 1.155 -0.293 C04 FJ1 4 FJ1 C05 C05 C 0 1 Y N N -6.438 -12.180 -25.688 -0.072 -0.204 -0.173 C05 FJ1 5 FJ1 C06 C06 C 0 1 Y N N -5.067 -12.551 -25.459 -0.894 -1.328 -0.193 C06 FJ1 6 FJ1 N07 N07 N 0 1 Y N N -4.295 -11.528 -25.870 -0.105 -2.393 -0.069 N07 FJ1 7 FJ1 N08 N08 N 0 1 Y N N -5.037 -10.535 -26.346 1.224 -1.954 0.033 N08 FJ1 8 FJ1 C09 C09 C 0 1 Y N N -6.337 -10.850 -26.267 1.249 -0.647 -0.028 C09 FJ1 9 FJ1 C10 C10 C 0 1 N N N -5.466 -15.895 -23.725 -4.353 0.292 -0.244 C10 FJ1 10 FJ1 C11 C11 C 0 1 N N N -6.010 -13.727 -22.788 -2.636 0.356 1.565 C11 FJ1 11 FJ1 O12 O12 O 0 1 N N N -8.690 -12.756 -25.365 0.039 2.148 -0.076 O12 FJ1 12 FJ1 C13 C13 C 0 1 N N N -7.424 -9.935 -26.709 2.477 0.224 0.045 C13 FJ1 13 FJ1 F14 F14 F 0 1 N N N -8.035 -10.436 -27.775 2.426 1.006 1.204 F14 FJ1 14 FJ1 F15 F15 F 0 1 N N N -8.296 -9.755 -25.724 3.619 -0.582 0.076 F15 FJ1 15 FJ1 F16 F16 F 0 1 N N N -6.858 -8.777 -27.021 2.524 1.058 -1.078 F16 FJ1 16 FJ1 H1 H1 H 0 1 N N N -7.938 -14.805 -24.130 -2.170 1.035 -1.780 H1 FJ1 17 FJ1 H2 H2 H 0 1 N N N -7.071 -15.141 -25.667 -2.489 2.209 -0.479 H2 FJ1 18 FJ1 H3 H3 H 0 1 N N N -4.449 -14.584 -25.673 -2.857 -1.986 0.322 H3 FJ1 19 FJ1 H4 H4 H 0 1 N N N -3.844 -13.762 -24.195 -2.673 -1.449 -1.365 H4 FJ1 20 FJ1 H5 H5 H 0 1 N N N -3.296 -11.517 -25.823 -0.399 -3.317 -0.052 H5 FJ1 21 FJ1 H6 H6 H 0 1 N N N -6.275 -16.360 -23.143 -4.517 0.160 -1.313 H6 FJ1 22 FJ1 H7 H7 H 0 1 N N N -5.306 -16.466 -24.651 -4.910 -0.467 0.306 H7 FJ1 23 FJ1 H8 H8 H 0 1 N N N -4.540 -15.894 -23.131 -4.697 1.283 0.056 H8 FJ1 24 FJ1 H9 H9 H 0 1 N N N -6.837 -14.163 -22.208 -2.988 1.346 1.855 H9 FJ1 25 FJ1 H10 H10 H 0 1 N N N -5.081 -13.785 -22.202 -3.187 -0.403 2.120 H10 FJ1 26 FJ1 H11 H11 H 0 1 N N N -6.236 -12.675 -23.015 -1.573 0.269 1.788 H11 FJ1 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 FJ1 F14 C13 SING N N 1 FJ1 F16 C13 SING N N 2 FJ1 C13 C09 SING N N 3 FJ1 C13 F15 SING N N 4 FJ1 N08 C09 DOUB Y N 5 FJ1 N08 N07 SING Y N 6 FJ1 C09 C05 SING Y N 7 FJ1 N07 C06 SING Y N 8 FJ1 C05 C06 DOUB Y N 9 FJ1 C05 C04 SING N N 10 FJ1 C06 C03 SING N N 11 FJ1 O12 C04 DOUB N N 12 FJ1 C04 C01 SING N N 13 FJ1 C03 C02 SING N N 14 FJ1 C01 C02 SING N N 15 FJ1 C02 C10 SING N N 16 FJ1 C02 C11 SING N N 17 FJ1 C01 H1 SING N N 18 FJ1 C01 H2 SING N N 19 FJ1 C03 H3 SING N N 20 FJ1 C03 H4 SING N N 21 FJ1 N07 H5 SING N N 22 FJ1 C10 H6 SING N N 23 FJ1 C10 H7 SING N N 24 FJ1 C10 H8 SING N N 25 FJ1 C11 H9 SING N N 26 FJ1 C11 H10 SING N N 27 FJ1 C11 H11 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 FJ1 SMILES ACDLabs 12.01 "FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C" FJ1 InChI InChI 1.03 "InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)" FJ1 InChIKey InChI 1.03 OFQAFLDKWBQAJI-UHFFFAOYSA-N FJ1 SMILES_CANONICAL CACTVS 3.370 "CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F" FJ1 SMILES CACTVS 3.370 "CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F" FJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C" FJ1 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C" # 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 FJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one" FJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJ1 "Create component" 2012-11-15 PDBJ FJ1 "Initial release" 2013-05-15 RCSB #