data_78Z # _chem_comp.id 78Z _chem_comp.name "2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F5 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-13 _chem_comp.pdbx_modified_date 2016-09-23 _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 358.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78Z _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 5TBO _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 78Z C10 C1 C 0 1 N N N 25.550 -18.123 -18.797 -4.156 3.910 1.020 C10 78Z 1 78Z C9 C2 C 0 1 Y N N 24.734 -17.347 -17.769 -3.350 2.729 0.542 C9 78Z 2 78Z N5 N1 N 0 1 Y N N 24.658 -16.002 -17.872 -3.763 1.507 0.803 N5 78Z 3 78Z C11 C3 C 0 1 Y N N 23.937 -15.283 -16.970 -3.071 0.438 0.392 C11 78Z 4 78Z N4 N2 N 0 1 Y N N 23.706 -13.909 -16.860 -3.275 -0.868 0.526 N4 78Z 5 78Z C12 C4 C 0 1 Y N N 22.915 -13.693 -15.782 -2.293 -1.538 -0.064 C12 78Z 6 78Z N3 N3 N 0 1 Y N N 22.665 -14.882 -15.239 -1.438 -0.694 -0.589 N3 78Z 7 78Z N2 N4 N 0 1 Y N N 23.303 -15.847 -15.986 -1.911 0.595 -0.312 N2 78Z 8 78Z C8 C5 C 0 1 Y N N 24.053 -18.026 -16.706 -2.177 2.939 -0.177 C8 78Z 9 78Z C7 C6 C 0 1 Y N N 23.330 -17.205 -15.798 -1.447 1.846 -0.603 C7 78Z 10 78Z C13 C7 C 0 1 N N N 22.418 -12.347 -15.282 -2.178 -3.039 -0.121 C13 78Z 11 78Z C14 C8 C 0 1 N N N 23.632 -11.556 -14.856 -3.368 -3.670 0.605 C14 78Z 12 78Z F4 F1 F 0 1 N N N 21.612 -12.517 -14.231 -2.172 -3.456 -1.457 F4 78Z 13 78Z F5 F2 F 0 1 N N N 21.767 -11.706 -16.261 -0.989 -3.440 0.497 F5 78Z 14 78Z N1 N5 N 0 1 N N N 22.577 -17.673 -14.683 -0.278 2.015 -1.312 N1 78Z 15 78Z C2 C9 C 0 1 Y N N 22.802 -18.891 -13.974 0.912 1.451 -0.843 C2 78Z 16 78Z C3 C10 C 0 1 Y N N 24.083 -19.424 -13.721 0.963 0.853 0.414 C3 78Z 17 78Z C4 C11 C 0 1 Y N N 24.160 -20.634 -12.999 2.165 0.308 0.835 C4 78Z 18 78Z C5 C12 C 0 1 Y N N 22.985 -21.233 -12.561 3.266 0.375 0.001 C5 78Z 19 78Z N6 N6 N 0 1 Y N N 21.817 -20.679 -12.817 3.185 0.948 -1.184 N6 78Z 20 78Z C1 C13 C 0 1 Y N N 21.685 -19.552 -13.496 2.060 1.474 -1.625 C1 78Z 21 78Z C16 C14 C 0 1 N N N 23.008 -22.532 -11.775 4.577 -0.216 0.453 C16 78Z 22 78Z F1 F3 F 0 1 N N N 24.272 -22.870 -11.472 4.647 -1.555 0.056 F1 78Z 23 78Z F2 F4 F 0 1 N N N 22.446 -23.489 -12.516 5.633 0.497 -0.125 F2 78Z 24 78Z F3 F5 F 0 1 N N N 22.296 -22.357 -10.653 4.668 -0.137 1.847 F3 78Z 25 78Z H102 H1 H 0 0 N N N 25.988 -17.422 -19.523 -4.886 4.184 0.259 H102 78Z 26 78Z H103 H2 H 0 0 N N N 26.355 -18.673 -18.287 -4.675 3.646 1.942 H103 78Z 27 78Z H101 H3 H 0 0 N N N 24.896 -18.834 -19.323 -3.491 4.753 1.206 H101 78Z 28 78Z H81 H4 H 0 1 N N N 24.087 -19.100 -16.601 -1.839 3.942 -0.395 H81 78Z 29 78Z H142 H5 H 0 0 N N N 24.157 -12.093 -14.052 -4.294 -3.358 0.123 H142 78Z 30 78Z H143 H6 H 0 0 N N N 24.308 -11.430 -15.715 -3.285 -4.756 0.563 H143 78Z 31 78Z H141 H7 H 0 0 N N N 23.316 -10.568 -14.491 -3.372 -3.345 1.645 H141 78Z 32 78Z H11 H8 H 0 1 N N N 21.823 -17.096 -14.369 -0.280 2.525 -2.138 H11 78Z 33 78Z H31 H9 H 0 1 N N N 24.975 -18.923 -14.068 0.087 0.815 1.045 H31 78Z 34 78Z H41 H10 H 0 1 N N N 25.118 -21.088 -12.790 2.242 -0.164 1.803 H41 78Z 35 78Z H12 H11 H 0 1 N N N 20.701 -19.146 -13.678 2.032 1.932 -2.603 H12 78Z 36 # 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 78Z C10 C9 SING N N 1 78Z N5 C9 DOUB Y N 2 78Z N5 C11 SING Y N 3 78Z C9 C8 SING Y N 4 78Z C11 N4 DOUB Y N 5 78Z C11 N2 SING Y N 6 78Z N4 C12 SING Y N 7 78Z C8 C7 DOUB Y N 8 78Z F5 C13 SING N N 9 78Z N2 C7 SING Y N 10 78Z N2 N3 SING Y N 11 78Z C7 N1 SING N N 12 78Z C12 C13 SING N N 13 78Z C12 N3 DOUB Y N 14 78Z C13 C14 SING N N 15 78Z C13 F4 SING N N 16 78Z N1 C2 SING N N 17 78Z C2 C3 DOUB Y N 18 78Z C2 C1 SING Y N 19 78Z C3 C4 SING Y N 20 78Z C1 N6 DOUB Y N 21 78Z C4 C5 DOUB Y N 22 78Z N6 C5 SING Y N 23 78Z C5 C16 SING N N 24 78Z F2 C16 SING N N 25 78Z C16 F1 SING N N 26 78Z C16 F3 SING N N 27 78Z C10 H102 SING N N 28 78Z C10 H103 SING N N 29 78Z C10 H101 SING N N 30 78Z C8 H81 SING N N 31 78Z C14 H142 SING N N 32 78Z C14 H143 SING N N 33 78Z C14 H141 SING N N 34 78Z N1 H11 SING N N 35 78Z C3 H31 SING N N 36 78Z C4 H41 SING N N 37 78Z C1 H12 SING N N 38 # 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 78Z SMILES ACDLabs 12.01 "Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3" 78Z InChI InChI 1.03 "InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3" 78Z InChIKey InChI 1.03 HDLFZCDEGAWEFX-UHFFFAOYSA-N 78Z SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F" 78Z SMILES CACTVS 3.385 "Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F" 78Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F" 78Z SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)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 78Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 78Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1,1-bis(fluoranyl)ethyl]-5-methyl-~{N}-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78Z "Create component" 2016-09-13 RCSB 78Z "Initial release" 2016-09-28 RCSB #