data_D67 # _chem_comp.id D67 _chem_comp.name "2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F5 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-14 _chem_comp.pdbx_modified_date 2011-07-01 _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 357.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D67 _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 3SFK _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 D67 C1 C1 C 0 1 Y N N -5.058 -30.361 -14.413 0.979 -0.872 -0.355 C1 D67 1 D67 F1 F1 F 0 1 N N N -8.823 -30.304 -11.616 5.325 0.701 0.609 F1 D67 2 D67 N1 N1 N 0 1 N N N -4.281 -28.242 -15.284 -0.289 -2.009 1.355 N1 D67 3 D67 C2 C2 C 0 1 Y N N -5.202 -28.987 -14.629 0.912 -1.457 0.903 C2 D67 4 D67 F2 F2 F 0 1 N N N -7.710 -32.139 -11.828 4.314 1.291 -1.353 F2 D67 5 D67 N2 N2 N 0 1 Y N N -2.319 -27.984 -16.488 -1.907 -0.598 0.318 N2 D67 6 D67 C3 C3 C 0 1 Y N N -6.319 -28.316 -14.135 2.043 -1.492 1.710 C3 D67 7 D67 F3 F3 F 0 1 N N N -9.146 -31.520 -13.338 5.325 -0.749 -1.156 F3 D67 8 D67 N3 N3 N 0 1 Y N N -1.802 -26.993 -15.654 -1.449 0.693 0.607 N3 D67 9 D67 C4 C4 C 0 1 Y N N -7.303 -29.010 -13.444 3.228 -0.946 1.259 C4 D67 10 D67 F4 F4 F 0 1 N N N -0.114 -25.050 -14.845 -2.213 3.449 1.459 F4 D67 11 D67 N4 N4 N 0 1 Y N N -0.414 -27.528 -17.406 -3.265 0.856 -0.544 N4 D67 12 D67 C5 C5 C 0 1 Y N N -7.165 -30.379 -13.233 3.291 -0.365 0.006 C5 D67 13 D67 F5 F5 F 0 1 N N N 0.700 -24.968 -16.818 -0.997 3.444 -0.475 F5 D67 14 D67 N5 N5 N 0 1 Y N N -1.818 -29.225 -18.435 -3.727 -1.521 -0.841 N5 D67 15 D67 C6 C6 C 0 1 Y N N -6.044 -31.058 -13.720 2.168 -0.328 -0.800 C6 D67 16 D67 C7 C7 C 0 1 Y N N -3.499 -28.603 -16.329 -1.443 -1.847 0.619 C7 D67 17 D67 C8 C8 C 0 1 Y N N -3.868 -29.571 -17.271 -2.152 -2.944 0.170 C8 D67 18 D67 C9 C9 C 0 1 Y N N -2.998 -29.874 -18.323 -3.313 -2.741 -0.572 C9 D67 19 D67 C10 C10 C 0 1 N N N -3.360 -30.914 -19.344 -4.095 -3.926 -1.076 C10 D67 20 D67 C11 C11 C 0 1 Y N N -1.521 -28.292 -17.502 -3.055 -0.449 -0.407 C11 D67 21 D67 C12 C12 C 0 1 Y N N -0.632 -26.779 -16.298 -2.297 1.532 0.063 C12 D67 22 D67 C13 C13 C 0 1 N N N 0.379 -25.773 -15.826 -2.193 3.034 0.124 C13 D67 23 D67 C14 C14 C 0 1 N N N 1.608 -26.502 -15.314 -3.375 3.658 -0.621 C14 D67 24 D67 C16 C16 C 0 1 N N N -8.237 -31.112 -12.478 4.587 0.230 -0.482 C16 D67 25 D67 H1 H1 H 0 1 N N N -4.185 -30.879 -14.782 0.104 -0.846 -0.987 H1 D67 26 D67 HN1 HN1 H 0 1 N N N -4.163 -27.305 -14.954 -0.311 -2.506 2.188 HN1 D67 27 D67 H3 H3 H 0 1 N N N -6.420 -27.252 -14.290 1.994 -1.946 2.688 H3 D67 28 D67 H4 H4 H 0 1 N N N -8.173 -28.489 -13.071 4.107 -0.973 1.886 H4 D67 29 D67 H6 H6 H 0 1 N N N -5.943 -32.121 -13.559 2.222 0.123 -1.780 H6 D67 30 D67 H8 H8 H 0 1 N N N -4.817 -30.080 -17.186 -1.810 -3.945 0.391 H8 D67 31 D67 H10 H10 H 0 1 N N N -2.551 -30.998 -20.085 -4.963 -3.577 -1.637 H10 D67 32 D67 H10A H10A H 0 0 N N N -3.502 -31.884 -18.845 -3.462 -4.530 -1.726 H10A D67 33 D67 H10B H10B H 0 0 N N N -4.292 -30.622 -19.850 -4.427 -4.529 -0.231 H10B D67 34 D67 H14 H14 H 0 1 N N N 2.035 -27.114 -16.122 -3.361 3.334 -1.662 H14 D67 35 D67 H14A H14A H 0 0 N N N 2.355 -25.769 -14.975 -4.308 3.339 -0.155 H14A D67 36 D67 H14B H14B H 0 0 N N N 1.325 -27.152 -14.473 -3.300 4.744 -0.577 H14B D67 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 D67 C2 C1 DOUB Y N 1 D67 C1 C6 SING Y N 2 D67 C1 H1 SING N N 3 D67 C16 F1 SING N N 4 D67 C7 N1 SING N N 5 D67 N1 C2 SING N N 6 D67 N1 HN1 SING N N 7 D67 C2 C3 SING Y N 8 D67 C16 F2 SING N N 9 D67 C11 N2 SING Y N 10 D67 N2 C7 SING Y N 11 D67 N2 N3 SING Y N 12 D67 C3 C4 DOUB Y N 13 D67 C3 H3 SING N N 14 D67 F3 C16 SING N N 15 D67 C12 N3 DOUB Y N 16 D67 C4 C5 SING Y N 17 D67 C4 H4 SING N N 18 D67 C13 F4 SING N N 19 D67 C11 N4 DOUB Y N 20 D67 N4 C12 SING Y N 21 D67 C6 C5 DOUB Y N 22 D67 C5 C16 SING N N 23 D67 F5 C13 SING N N 24 D67 N5 C9 DOUB Y N 25 D67 N5 C11 SING Y N 26 D67 C6 H6 SING N N 27 D67 C8 C7 DOUB Y N 28 D67 C9 C8 SING Y N 29 D67 C8 H8 SING N N 30 D67 C10 C9 SING N N 31 D67 C10 H10 SING N N 32 D67 C10 H10A SING N N 33 D67 C10 H10B SING N N 34 D67 C12 C13 SING N N 35 D67 C13 C14 SING N N 36 D67 C14 H14 SING N N 37 D67 C14 H14A SING N N 38 D67 C14 H14B 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 D67 SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C" D67 InChI InChI 1.03 "InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3" D67 InChIKey InChI 1.03 CUCVTDOXQYMYKL-UHFFFAOYSA-N D67 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F" D67 SMILES CACTVS 3.370 "Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F" D67 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F" D67 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)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 D67 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" D67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[1,1-bis(fluoranyl)ethyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-[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 D67 "Create component" 2011-06-14 RCSB #