data_6KN # _chem_comp.id 6KN _chem_comp.name "4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2016-04-22 _chem_comp.pdbx_modified_date 2016-05-20 _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 277.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KN _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 5JI6 _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 6KN C5 C1 C 0 1 Y N N 13.954 30.489 18.697 -3.525 -1.951 1.217 C5 6KN 1 6KN C6 C2 C 0 1 Y N N 15.184 30.381 18.072 -2.255 -1.413 1.230 C6 6KN 2 6KN C7 C3 C 0 1 Y N N 15.453 31.122 16.905 -1.861 -0.581 0.176 C7 6KN 3 6KN C8 C4 C 0 1 Y N N 16.802 30.984 16.276 -0.507 0.019 0.146 C8 6KN 4 6KN C10 C5 C 0 1 Y N N 18.825 32.056 15.461 1.882 -0.230 0.005 C10 6KN 5 6KN C17 C6 C 0 1 Y N N 17.387 29.724 15.955 -0.347 1.418 0.237 C17 6KN 6 6KN C1 C7 C 0 1 N N N 14.556 32.858 15.211 -2.410 0.554 -2.010 C1 6KN 7 6KN C2 C8 C 0 1 Y N N 14.426 31.985 16.436 -2.780 -0.333 -0.849 C2 6KN 8 6KN C3 C9 C 0 1 Y N N 13.226 32.032 17.131 -4.030 -0.913 -0.781 C3 6KN 9 6KN N4 N1 N 0 1 Y N N 13.026 31.300 18.215 -4.360 -1.695 0.228 N4 6KN 10 6KN C9 C10 C 0 1 Y N N 17.558 32.124 16.029 0.614 -0.789 0.033 C9 6KN 11 6KN C11 C11 C 0 1 Y N N 19.404 30.842 15.130 2.053 1.134 0.088 C11 6KN 12 6KN C12 C12 C 0 1 Y N N 18.689 29.668 15.380 0.946 1.970 0.207 C12 6KN 13 6KN N13 N2 N 0 1 Y N N 18.972 28.343 15.182 0.793 3.330 0.308 N13 6KN 14 6KN N15 N3 N 0 1 Y N N 17.876 27.599 15.637 -0.576 3.607 0.404 N15 6KN 15 6KN C16 C13 C 0 1 Y N N 16.944 28.390 16.078 -1.253 2.495 0.363 C16 6KN 16 6KN C18 C14 C 0 1 N N N 19.544 33.356 15.232 3.088 -1.126 -0.117 C18 6KN 17 6KN F19 F1 F 0 1 N N N 20.018 33.786 16.462 3.394 -1.315 -1.470 F19 6KN 18 6KN F20 F2 F 0 1 N N N 20.617 33.192 14.349 4.178 -0.531 0.528 F20 6KN 19 6KN F21 F3 F 0 1 N N N 18.653 34.325 14.769 2.813 -2.362 0.476 F21 6KN 20 6KN H1 H1 H 0 1 N N N 13.750 29.908 19.584 -3.838 -2.595 2.026 H1 6KN 21 6KN H2 H2 H 0 1 N N N 15.940 29.727 18.480 -1.576 -1.629 2.040 H2 6KN 22 6KN H3 H3 H 0 1 N N N 14.214 32.302 14.326 -1.970 -0.050 -2.803 H3 6KN 23 6KN H4 H4 H 0 1 N N N 13.940 33.761 15.337 -3.304 1.052 -2.386 H4 6KN 24 6KN H5 H5 H 0 1 N N N 15.609 33.148 15.078 -1.690 1.303 -1.680 H5 6KN 25 6KN H6 H6 H 0 1 N N N 12.437 32.681 16.779 -4.747 -0.727 -1.568 H6 6KN 26 6KN H7 H7 H 0 1 N N N 17.149 33.090 16.286 0.498 -1.861 -0.034 H7 6KN 27 6KN H8 H8 H 0 1 N N N 20.388 30.804 14.688 3.047 1.555 0.064 H8 6KN 28 6KN H9 H9 H 0 1 N N N 19.811 27.973 14.784 1.508 3.985 0.313 H9 6KN 29 6KN H10 H10 H 0 1 N N N 15.989 28.078 16.473 -2.329 2.411 0.414 H10 6KN 30 # 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 6KN F20 C18 SING N N 1 6KN F21 C18 SING N N 2 6KN C11 C12 DOUB Y N 3 6KN C11 C10 SING Y N 4 6KN N13 C12 SING Y N 5 6KN N13 N15 SING Y N 6 6KN C1 C2 SING N N 7 6KN C18 C10 SING N N 8 6KN C18 F19 SING N N 9 6KN C12 C17 SING Y N 10 6KN C10 C9 DOUB Y N 11 6KN N15 C16 DOUB Y N 12 6KN C17 C16 SING Y N 13 6KN C17 C8 DOUB Y N 14 6KN C9 C8 SING Y N 15 6KN C8 C7 SING N N 16 6KN C2 C7 DOUB Y N 17 6KN C2 C3 SING Y N 18 6KN C7 C6 SING Y N 19 6KN C3 N4 DOUB Y N 20 6KN C6 C5 DOUB Y N 21 6KN N4 C5 SING Y N 22 6KN C5 H1 SING N N 23 6KN C6 H2 SING N N 24 6KN C1 H3 SING N N 25 6KN C1 H4 SING N N 26 6KN C1 H5 SING N N 27 6KN C3 H6 SING N N 28 6KN C9 H7 SING N N 29 6KN C11 H8 SING N N 30 6KN N13 H9 SING N N 31 6KN C16 H10 SING N N 32 # 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 6KN SMILES ACDLabs 12.01 "c3cc(c2c1cnnc1cc(c2)C(F)(F)F)c(C)cn3" 6KN InChI InChI 1.03 "InChI=1S/C14H10F3N3/c1-8-6-18-3-2-10(8)11-4-9(14(15,16)17)5-13-12(11)7-19-20-13/h2-7H,1H3,(H,19,20)" 6KN InChIKey InChI 1.03 SERKGWYXQDCJCM-UHFFFAOYSA-N 6KN SMILES_CANONICAL CACTVS 3.385 "Cc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F" 6KN SMILES CACTVS 3.385 "Cc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F" 6KN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cnccc1c2cc(cc3c2cn[nH]3)C(F)(F)F" 6KN SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cnccc1c2cc(cc3c2cn[nH]3)C(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 6KN "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole" 6KN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1~{H}-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KN "Create component" 2016-04-22 RCSB 6KN "Initial release" 2016-05-25 RCSB #