data_KN3 # _chem_comp.id KN3 _chem_comp.name "4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-09 _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 362.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KN3 _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 3OSA _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 KN3 CAA CAA C 0 1 Y N N -23.762 -5.985 -54.751 -1.742 3.034 0.589 CAA KN3 1 KN3 CAB CAB C 0 1 Y N N -23.097 -4.808 -55.105 -0.432 3.446 0.794 CAB KN3 2 KN3 CAC CAC C 0 1 Y N N -23.610 -3.895 -56.021 0.610 2.597 0.553 CAC KN3 3 KN3 CAD CAD C 0 1 Y N N -24.844 -4.180 -56.595 0.354 1.302 0.096 CAD KN3 4 KN3 CAE CAE C 0 1 Y N N -25.527 -5.375 -56.257 -0.973 0.885 -0.111 CAE KN3 5 KN3 CAF CAF C 0 1 Y N N -25.004 -6.290 -55.301 -2.017 1.770 0.148 CAF KN3 6 KN3 CAG CAG C 0 1 Y N N -25.674 -3.592 -57.560 1.204 0.159 -0.255 CAG KN3 7 KN3 NAH NAH N 0 1 Y N N -26.775 -4.335 -57.628 0.416 -0.820 -0.629 NAH KN3 8 KN3 NAI NAI N 0 1 Y N N -26.701 -5.348 -56.926 -0.919 -0.412 -0.554 NAI KN3 9 KN3 CAJ CAJ C 0 1 Y N N -25.567 -2.356 -58.221 2.684 0.119 -0.198 CAJ KN3 10 KN3 CAK CAK C 0 1 N N N -27.693 -6.416 -56.865 -2.079 -1.241 -0.894 CAK KN3 11 KN3 CAL CAL C 0 1 N N N -28.545 -6.061 -57.779 -2.422 -2.129 0.274 CAL KN3 12 KN3 CAM CAM C 0 1 N N N -29.794 -5.573 -57.491 -2.371 -3.431 0.144 CAM KN3 13 KN3 CAN CAN C 0 1 N N N -30.767 -5.188 -58.275 -2.885 -4.320 1.247 CAN KN3 14 KN3 CAO CAO C 0 1 N N N -29.843 -5.304 -55.868 -1.799 -4.041 -1.110 CAO KN3 15 KN3 CAP CAP C 0 1 Y N N -26.760 -1.723 -58.562 3.434 1.146 -0.768 CAP KN3 16 KN3 CAQ CAQ C 0 1 Y N N -26.783 -0.479 -59.176 4.812 1.106 -0.714 CAQ KN3 17 KN3 CAR CAR C 0 1 Y N N -25.585 0.171 -59.435 5.455 0.044 -0.092 CAR KN3 18 KN3 CAS CAS C 0 1 Y N N -24.401 -0.424 -59.080 4.716 -0.983 0.478 CAS KN3 19 KN3 CAT CAT C 0 1 Y N N -24.379 -1.653 -58.435 3.334 -0.948 0.434 CAT KN3 20 KN3 OAU OAU O 0 1 N N N -23.152 -2.181 -58.153 2.609 -1.952 0.991 OAU KN3 21 KN3 OAV OAV O 0 1 N N N -25.509 1.381 -60.017 6.813 0.010 -0.041 OAV KN3 22 KN3 CAW CAW C 0 1 N N N -25.753 -7.616 -54.900 -3.445 1.340 -0.068 CAW KN3 23 KN3 FAX FAX F 0 1 N N N -25.080 -8.236 -53.931 -3.652 1.077 -1.427 FAX KN3 24 KN3 FAY FAY F 0 1 N N N -25.849 -8.420 -55.958 -3.700 0.182 0.674 FAY KN3 25 KN3 FAZ FAZ F 0 1 N N N -26.999 -7.431 -54.424 -4.307 2.360 0.346 FAZ KN3 26 KN3 HAA HAA H 0 1 N N N -23.308 -6.664 -54.044 -2.554 3.719 0.785 HAA KN3 27 KN3 HAB HAB H 0 1 N N N -22.142 -4.598 -54.647 -0.235 4.448 1.147 HAB KN3 28 KN3 HAC HAC H 0 1 N N N -23.069 -2.996 -56.277 1.626 2.925 0.714 HAC KN3 29 KN3 HAK HAK H 0 1 N N N -27.249 -7.400 -57.078 -2.929 -0.599 -1.124 HAK KN3 30 KN3 HAKA HAKA H 0 0 N N N -28.162 -6.484 -55.872 -1.843 -1.857 -1.762 HAKA KN3 31 KN3 HAL HAL H 0 1 N N N -28.256 -6.155 -58.815 -2.709 -1.692 1.219 HAL KN3 32 KN3 HAN HAN H 0 1 N N N -31.620 -4.857 -57.665 -3.942 -4.528 1.084 HAN KN3 33 KN3 HANA HANA H 0 0 N N N -30.422 -4.356 -58.906 -2.327 -5.256 1.249 HANA KN3 34 KN3 HANB HANB H 0 0 N N N -31.077 -6.028 -58.914 -2.757 -3.819 2.207 HANB KN3 35 KN3 HAO HAO H 0 1 N N N -30.832 -4.910 -55.591 -1.390 -3.254 -1.743 HAO KN3 36 KN3 HAOA HAOA H 0 0 N N N -29.662 -6.249 -55.334 -1.007 -4.742 -0.845 HAOA KN3 37 KN3 HAOB HAOB H 0 0 N N N -29.068 -4.574 -55.594 -2.586 -4.569 -1.649 HAOB KN3 38 KN3 HAP HAP H 0 1 N N N -27.696 -2.216 -58.342 2.937 1.973 -1.254 HAP KN3 39 KN3 HAQ HAQ H 0 1 N N N -27.723 -0.022 -59.449 5.392 1.902 -1.156 HAQ KN3 40 KN3 HAS HAS H 0 1 N N N -23.469 0.073 -59.306 5.220 -1.807 0.961 HAS KN3 41 KN3 HOAU HOAU H 0 0 N N N -22.477 -1.548 -58.368 2.385 -1.807 1.921 HOAU KN3 42 KN3 HOAV HOAV H 0 0 N N N -24.598 1.637 -60.099 7.188 0.439 0.740 HOAV KN3 43 # 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 KN3 CAF CAA DOUB Y N 1 KN3 CAB CAA SING Y N 2 KN3 CAA HAA SING N N 3 KN3 CAC CAB DOUB Y N 4 KN3 CAB HAB SING N N 5 KN3 CAD CAC SING Y N 6 KN3 CAC HAC SING N N 7 KN3 CAG CAD SING Y N 8 KN3 CAD CAE DOUB Y N 9 KN3 NAI CAE SING Y N 10 KN3 CAE CAF SING Y N 11 KN3 CAF CAW SING N N 12 KN3 CAJ CAG SING Y N 13 KN3 NAH CAG DOUB Y N 14 KN3 NAH NAI SING Y N 15 KN3 NAI CAK SING N N 16 KN3 CAP CAJ DOUB Y N 17 KN3 CAT CAJ SING Y N 18 KN3 CAL CAK SING N N 19 KN3 CAK HAK SING N N 20 KN3 CAK HAKA SING N N 21 KN3 CAL CAM DOUB N N 22 KN3 CAL HAL SING N N 23 KN3 CAN CAM SING N N 24 KN3 CAM CAO SING N N 25 KN3 CAN HAN SING N N 26 KN3 CAN HANA SING N N 27 KN3 CAN HANB SING N N 28 KN3 CAO HAO SING N N 29 KN3 CAO HAOA SING N N 30 KN3 CAO HAOB SING N N 31 KN3 CAQ CAP SING Y N 32 KN3 CAP HAP SING N N 33 KN3 CAR CAQ DOUB Y N 34 KN3 CAQ HAQ SING N N 35 KN3 OAV CAR SING N N 36 KN3 CAR CAS SING Y N 37 KN3 CAS CAT DOUB Y N 38 KN3 CAS HAS SING N N 39 KN3 CAT OAU SING N N 40 KN3 OAU HOAU SING N N 41 KN3 OAV HOAV SING N N 42 KN3 FAY CAW SING N N 43 KN3 CAW FAZ SING N N 44 KN3 CAW FAX SING N N 45 # 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 KN3 SMILES ACDLabs 12.01 "FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C" KN3 SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F" KN3 SMILES CACTVS 3.370 "CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F" KN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C" KN3 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C" KN3 InChI InChI 1.03 "InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3" KN3 InChIKey InChI 1.03 DFKXJYQQWHKKOK-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 KN3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol" KN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[1-(3-methylbut-2-enyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KN3 "Create component" 2010-09-09 RCSB KN3 "Modify aromatic_flag" 2011-06-04 RCSB KN3 "Modify descriptor" 2011-06-04 RCSB #