data_D1U # _chem_comp.id D1U _chem_comp.name "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 F3 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 440.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1U _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 3Q5K _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 D1U CAA CAA C 0 1 N N N -9.904 -2.997 9.931 7.001 -3.539 -1.365 CAA D1U 1 D1U CAB CAB C 0 1 N N N -15.629 -5.054 18.833 -4.148 3.437 -1.919 CAB D1U 2 D1U CAC CAC C 0 1 N N N -14.289 -3.076 18.063 -3.423 1.183 -2.708 CAC D1U 3 D1U NAD NAD N 0 1 N N N -12.507 -8.358 11.567 3.866 4.412 1.293 NAD D1U 4 D1U OAE OAE O 0 1 N N N -10.755 -7.083 12.154 4.895 2.646 0.424 OAE D1U 5 D1U OAF OAF O 0 1 N N N -17.249 -0.774 17.298 -5.266 -0.968 -0.457 OAF D1U 6 D1U FAG FAG F 0 1 N N N -16.227 0.895 15.151 -4.224 -2.470 1.781 FAG D1U 7 D1U FAH FAH F 0 1 N N N -16.073 0.358 13.133 -2.179 -3.481 1.652 FAH D1U 8 D1U FAI FAI F 0 1 N N N -17.982 0.103 14.136 -3.480 -3.293 -0.216 FAI D1U 9 D1U CAJ CAJ C 0 1 Y N N -15.092 -5.491 13.493 0.209 2.344 0.937 CAJ D1U 10 D1U CAK CAK C 0 1 Y N N -14.228 -6.476 13.008 1.382 3.038 1.021 CAK D1U 11 D1U CAL CAL C 0 1 Y N N -13.314 -3.876 13.261 1.396 0.373 0.217 CAL D1U 12 D1U CAM CAM C 0 1 N N N -10.562 -3.303 12.880 3.803 -0.997 -0.325 CAM D1U 13 D1U CAN CAN C 0 1 N N N -9.060 -3.344 12.583 5.234 -1.438 -0.642 CAN D1U 14 D1U CAO CAO C 0 1 N N N -16.816 -3.006 18.038 -4.868 1.390 -0.684 CAO D1U 15 D1U CAP CAP C 0 1 N N N -15.596 -4.444 16.417 -2.464 2.139 -0.611 CAP D1U 16 D1U NAQ NAQ N 0 1 Y N N -15.577 -2.116 13.644 -1.212 -1.012 0.889 NAQ D1U 17 D1U NAR NAR N 0 1 N N N -11.203 -4.553 12.418 3.790 0.435 -0.017 NAR D1U 18 D1U SAS SAS S 0 1 N N N -8.680 -3.888 10.876 5.250 -3.211 -1.023 SAS D1U 19 D1U CAT CAT C 0 1 N N N -11.965 -7.252 12.082 3.857 3.159 0.797 CAT D1U 20 D1U CAU CAU C 0 1 N N N -16.846 -1.889 16.982 -4.483 -0.046 -0.358 CAU D1U 21 D1U CAV CAV C 0 1 Y N N -14.635 -4.176 13.573 0.206 1.009 0.539 CAV D1U 22 D1U CAW CAW C 0 1 Y N N -12.461 -4.852 12.753 2.595 1.065 0.303 CAW D1U 23 D1U CAX CAX C 0 1 Y N N -12.924 -6.159 12.626 2.592 2.411 0.706 CAX D1U 24 D1U CAY CAY C 0 1 Y N N -15.743 -3.288 15.422 -2.149 0.783 -0.028 CAY D1U 25 D1U CAZ CAZ C 0 1 Y N N -16.208 -1.370 14.540 -2.459 -1.341 0.666 CAZ D1U 26 D1U CBA CBA C 0 1 Y N N -16.359 -2.091 15.704 -3.093 -0.234 0.087 CBA D1U 27 D1U NBB NBB N 0 1 Y N N -15.355 -3.222 14.147 -1.001 0.308 0.462 NBB D1U 28 D1U CBC CBC C 0 1 N N N -15.578 -3.895 17.845 -3.725 2.035 -1.474 CBC D1U 29 D1U CBD CBD C 0 1 N N N -16.663 0.041 14.251 -3.097 -2.670 0.976 CBD D1U 30 D1U HAA HAA H 0 1 N N N -9.789 -3.236 8.863 7.596 -3.294 -0.485 HAA D1U 31 D1U HAAA HAAA H 0 0 N N N -10.910 -3.290 10.265 7.132 -4.593 -1.611 HAAA D1U 32 D1U HAAB HAAB H 0 0 N N N -9.768 -1.916 10.082 7.328 -2.927 -2.206 HAAB D1U 33 D1U HAB HAB H 0 1 N N N -16.550 -5.633 18.672 -3.344 3.891 -2.500 HAB D1U 34 D1U HABA HABA H 0 0 N N N -14.755 -5.705 18.680 -5.045 3.367 -2.534 HABA D1U 35 D1U HABB HABB H 0 0 N N N -15.618 -4.661 19.860 -4.354 4.050 -1.042 HABB D1U 36 D1U HAC HAC H 0 1 N N N -14.259 -2.242 17.347 -3.112 0.187 -2.395 HAC D1U 37 D1U HACA HACA H 0 0 N N N -14.276 -2.679 19.089 -4.319 1.107 -3.325 HACA D1U 38 D1U HACB HACB H 0 0 N N N -13.413 -3.723 17.909 -2.624 1.649 -3.284 HACB D1U 39 D1U HNAD HNAD H 0 0 N N N -11.919 -9.089 11.221 4.699 4.905 1.352 HNAD D1U 40 D1U HNAA HNAA H 0 0 N N N -13.501 -8.456 11.527 3.038 4.821 1.590 HNAA D1U 41 D1U HAJ HAJ H 0 1 N N N -16.096 -5.744 13.800 -0.722 2.832 1.186 HAJ D1U 42 D1U HAK HAK H 0 1 N N N -14.574 -7.496 12.928 1.375 4.072 1.331 HAK D1U 43 D1U HAL HAL H 0 1 N N N -12.945 -2.873 13.415 1.389 -0.662 -0.091 HAL D1U 44 D1U HAM HAM H 0 1 N N N -11.013 -2.448 12.356 3.165 -1.190 -1.187 HAM D1U 45 D1U HAMA HAMA H 0 0 N N N -10.715 -3.195 13.964 3.433 -1.557 0.534 HAMA D1U 46 D1U HAN HAN H 0 1 N N N -8.653 -2.331 12.721 5.605 -0.878 -1.500 HAN D1U 47 D1U HANA HANA H 0 0 N N N -8.589 -4.050 13.283 5.873 -1.246 0.220 HANA D1U 48 D1U HAO HAO H 0 1 N N N -16.783 -2.554 19.040 -5.778 1.397 -1.285 HAO D1U 49 D1U HAOA HAOA H 0 0 N N N -17.722 -3.622 17.937 -5.034 1.944 0.240 HAOA D1U 50 D1U HAP HAP H 0 1 N N N -16.444 -5.135 16.302 -2.632 2.853 0.195 HAP D1U 51 D1U HAPA HAPA H 0 0 N N N -14.655 -4.979 16.219 -1.629 2.474 -1.226 HAPA D1U 52 D1U HNAR HNAR H 0 0 N N N -11.192 -4.510 11.419 4.616 0.943 -0.038 HNAR D1U 53 # 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 D1U CAA SAS SING N N 1 D1U CAA HAA SING N N 2 D1U CAA HAAA SING N N 3 D1U CAA HAAB SING N N 4 D1U CBC CAB SING N N 5 D1U CAB HAB SING N N 6 D1U CAB HABA SING N N 7 D1U CAB HABB SING N N 8 D1U CBC CAC SING N N 9 D1U CAC HAC SING N N 10 D1U CAC HACA SING N N 11 D1U CAC HACB SING N N 12 D1U NAD CAT SING N N 13 D1U NAD HNAD SING N N 14 D1U NAD HNAA SING N N 15 D1U CAT OAE DOUB N N 16 D1U CAU OAF DOUB N N 17 D1U CBD FAG SING N N 18 D1U FAH CBD SING N N 19 D1U FAI CBD SING N N 20 D1U CAK CAJ DOUB Y N 21 D1U CAJ CAV SING Y N 22 D1U CAJ HAJ SING N N 23 D1U CAX CAK SING Y N 24 D1U CAK HAK SING N N 25 D1U CAW CAL SING Y N 26 D1U CAL CAV DOUB Y N 27 D1U CAL HAL SING N N 28 D1U NAR CAM SING N N 29 D1U CAN CAM SING N N 30 D1U CAM HAM SING N N 31 D1U CAM HAMA SING N N 32 D1U SAS CAN SING N N 33 D1U CAN HAN SING N N 34 D1U CAN HANA SING N N 35 D1U CAU CAO SING N N 36 D1U CBC CAO SING N N 37 D1U CAO HAO SING N N 38 D1U CAO HAOA SING N N 39 D1U CAY CAP SING N N 40 D1U CAP CBC SING N N 41 D1U CAP HAP SING N N 42 D1U CAP HAPA SING N N 43 D1U NAQ NBB SING Y N 44 D1U NAQ CAZ DOUB Y N 45 D1U NAR CAW SING N N 46 D1U NAR HNAR SING N N 47 D1U CAT CAX SING N N 48 D1U CBA CAU SING N N 49 D1U CAV NBB SING Y N 50 D1U CAX CAW DOUB Y N 51 D1U NBB CAY SING Y N 52 D1U CAY CBA DOUB Y N 53 D1U CBD CAZ SING N N 54 D1U CAZ CBA SING Y N 55 # 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 D1U SMILES ACDLabs 12.01 "FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)c(NCCSC)c3" D1U SMILES_CANONICAL CACTVS 3.370 "CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F" D1U SMILES CACTVS 3.370 "CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F" D1U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C" D1U SMILES "OpenEye OEToolkits" 1.7.0 "CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C" D1U InChI InChI 1.03 "InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29)" D1U InChIKey InChI 1.03 ISQWIAFSRBRSHC-UHFFFAOYSA-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 D1U "SYSTEMATIC NAME" ACDLabs 12.01 "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide" D1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-methylsulfanylethylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D1U "Create component" 2010-12-29 RCSB D1U "Modify aromatic_flag" 2011-06-04 RCSB D1U "Modify descriptor" 2011-06-04 RCSB #