data_KB8 # _chem_comp.id KB8 _chem_comp.name "6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-31 _chem_comp.pdbx_modified_date 2015-02-13 _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 295.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KB8 _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 4D4V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KB8 FAB FAB F 0 1 N N N 18.948 9.507 77.402 -3.580 1.170 -1.325 FAB KB8 1 KB8 CAU CAU C 0 1 N N N 17.889 8.931 78.058 -3.179 0.934 -0.005 CAU KB8 2 KB8 FAC FAC F 0 1 N N N 18.241 8.620 79.371 -3.019 2.155 0.659 FAC KB8 3 KB8 FAD FAD F 0 1 N N N 17.476 7.737 77.371 -4.154 0.172 0.649 FAD KB8 4 KB8 CAP CAP C 0 1 Y N N 16.859 9.867 78.121 -1.872 0.186 -0.003 CAP KB8 5 KB8 CAG CAG C 0 1 Y N N 15.530 9.477 78.313 -0.684 0.904 0.004 CAG KB8 6 KB8 NAM NAM N 0 1 Y N N 17.181 11.163 78.012 -1.888 -1.127 -0.001 NAM KB8 7 KB8 CAR CAR C 0 1 Y N N 16.238 12.107 78.065 -0.758 -1.844 0.001 CAR KB8 8 KB8 CAF CAF C 0 1 Y N N 16.667 13.419 77.929 -0.792 -3.249 0.002 CAF KB8 9 KB8 CAE CAE C 0 1 Y N N 15.743 14.451 77.982 0.373 -3.953 0.005 CAE KB8 10 KB8 CAO CAO C 0 1 Y N N 14.394 14.164 78.180 1.605 -3.303 0.006 CAO KB8 11 KB8 CAA CAA C 0 1 N N N 13.487 15.221 78.229 2.874 -4.115 0.009 CAA KB8 12 KB8 CAH CAH C 0 1 Y N N 13.960 12.842 78.319 1.676 -1.942 0.005 CAH KB8 13 KB8 CAS CAS C 0 1 Y N N 14.880 11.787 78.265 0.495 -1.187 0.002 CAS KB8 14 KB8 CAQ CAQ C 0 1 Y N N 14.505 10.428 78.395 0.527 0.228 0.006 CAQ KB8 15 KB8 NAT NAT N 0 1 N N N 13.234 9.954 78.568 1.730 0.917 0.013 NAT KB8 16 KB8 CAK CAK C 0 1 N N N 12.971 8.845 79.533 1.842 1.771 1.204 CAK KB8 17 KB8 CAI CAI C 0 1 N N N 11.539 8.852 80.079 3.213 2.451 1.214 CAI KB8 18 KB8 NAN NAN N 0 1 N N N 10.560 9.048 78.992 3.374 3.242 -0.014 NAN KB8 19 KB8 CAJ CAJ C 0 1 N N N 10.758 10.355 78.386 3.262 2.388 -1.205 CAJ KB8 20 KB8 CAL CAL C 0 1 N N N 12.112 10.321 77.645 1.891 1.708 -1.215 CAL KB8 21 KB8 HAG HAG H 0 1 N N N 15.290 8.427 78.399 -0.702 1.984 0.006 HAG KB8 22 KB8 HAF HAF H 0 1 N N N 17.715 13.635 77.783 -1.739 -3.768 0.002 HAF KB8 23 KB8 HAE HAE H 0 1 N N N 16.068 15.475 77.870 0.341 -5.032 0.005 HAE KB8 24 KB8 HAA1 HAA1 H 0 0 N N N 13.114 15.432 77.216 3.182 -4.312 -1.018 HAA1 KB8 25 KB8 HAA2 HAA2 H 0 0 N N N 12.643 14.950 78.881 3.659 -3.560 0.524 HAA2 KB8 26 KB8 HAA3 HAA3 H 0 0 N N N 13.987 16.115 78.630 2.700 -5.060 0.524 HAA3 KB8 27 KB8 HAH HAH H 0 1 N N N 12.911 12.633 78.469 2.637 -1.449 0.006 HAH KB8 28 KB8 HAK1 HAK1 H 0 0 N N N 13.146 7.887 79.022 1.060 2.530 1.182 HAK1 KB8 29 KB8 HAK2 HAK2 H 0 0 N N N 13.669 8.943 80.378 1.732 1.160 2.100 HAK2 KB8 30 KB8 HAL1 HAL1 H 0 0 N N N 12.311 11.315 77.218 1.817 1.052 -2.083 HAL1 KB8 31 KB8 HAL2 HAL2 H 0 0 N N N 12.058 9.578 76.835 1.109 2.466 -1.265 HAL2 KB8 32 KB8 HAI1 HAI1 H 0 0 N N N 11.338 7.891 80.575 3.287 3.107 2.082 HAI1 KB8 33 KB8 HAI2 HAI2 H 0 0 N N N 11.436 9.669 80.808 3.994 1.692 1.263 HAI2 KB8 34 KB8 HAN HAN H 0 1 N N N 10.685 8.338 78.299 2.707 3.998 -0.047 HAN KB8 35 KB8 HAJ1 HAJ1 H 0 0 N N N 9.946 10.567 77.675 3.372 2.998 -2.101 HAJ1 KB8 36 KB8 HAJ2 HAJ2 H 0 0 N N N 10.775 11.132 79.165 4.044 1.629 -1.183 HAJ2 KB8 37 # 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 KB8 FAB CAU SING N N 1 KB8 CAU FAC SING N N 2 KB8 CAU FAD SING N N 3 KB8 CAU CAP SING N N 4 KB8 CAP CAG DOUB Y N 5 KB8 CAP NAM SING Y N 6 KB8 CAG CAQ SING Y N 7 KB8 NAM CAR DOUB Y N 8 KB8 CAR CAF SING Y N 9 KB8 CAR CAS SING Y N 10 KB8 CAF CAE DOUB Y N 11 KB8 CAE CAO SING Y N 12 KB8 CAO CAA SING N N 13 KB8 CAO CAH DOUB Y N 14 KB8 CAH CAS SING Y N 15 KB8 CAS CAQ DOUB Y N 16 KB8 CAQ NAT SING N N 17 KB8 NAT CAK SING N N 18 KB8 NAT CAL SING N N 19 KB8 CAK CAI SING N N 20 KB8 CAI NAN SING N N 21 KB8 NAN CAJ SING N N 22 KB8 CAJ CAL SING N N 23 KB8 CAG HAG SING N N 24 KB8 CAF HAF SING N N 25 KB8 CAE HAE SING N N 26 KB8 CAA HAA1 SING N N 27 KB8 CAA HAA2 SING N N 28 KB8 CAA HAA3 SING N N 29 KB8 CAH HAH SING N N 30 KB8 CAK HAK1 SING N N 31 KB8 CAK HAK2 SING N N 32 KB8 CAL HAL1 SING N N 33 KB8 CAL HAL2 SING N N 34 KB8 CAI HAI1 SING N N 35 KB8 CAI HAI2 SING N N 36 KB8 NAN HAN SING N N 37 KB8 CAJ HAJ1 SING N N 38 KB8 CAJ HAJ2 SING N N 39 # 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 KB8 SMILES ACDLabs 12.01 "FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C" KB8 InChI InChI 1.03 "InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3" KB8 InChIKey InChI 1.03 ZKHOZLXKYFBVMY-UHFFFAOYSA-N KB8 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F" KB8 SMILES CACTVS 3.385 "Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F" KB8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3" KB8 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3" # 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 KB8 "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline" KB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-methyl-4-piperazin-1-yl-2-(trifluoromethyl)quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KB8 "Create component" 2014-10-31 EBI KB8 "Initial release" 2015-02-18 RCSB #