data_2V6 # _chem_comp.id 2V6 _chem_comp.name "N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 F8 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-20 _chem_comp.pdbx_modified_date 2014-05-30 _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 397.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V6 _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 4OQV _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 2V6 F8 F8 F 0 1 N N N 6.569 -32.064 -0.423 -4.148 -0.874 -1.918 F8 2V6 1 2V6 C5 C5 C 0 1 Y N N 6.793 -33.020 -1.303 -3.031 -0.858 -1.159 C5 2V6 2 2V6 C6 C6 C 0 1 Y N N 5.807 -33.943 -1.545 -1.877 -1.470 -1.615 C6 2V6 3 2V6 C4 C4 C 0 1 Y N N 7.989 -32.928 -2.089 -3.039 -0.225 0.072 C4 2V6 4 2V6 C7 C7 C 0 1 N N N 9.060 -31.923 -1.772 -4.296 0.445 0.565 C7 2V6 5 2V6 F3 F3 F 0 1 N N N 10.246 -32.489 -1.661 -5.059 -0.474 1.294 F3 2V6 6 2V6 F2 F2 F 0 1 N N N 9.187 -31.162 -2.833 -3.957 1.525 1.387 F2 2V6 7 2V6 F1 F1 F 0 1 N N N 8.762 -31.275 -0.686 -5.038 0.905 -0.528 F1 2V6 8 2V6 C3 C3 C 0 1 Y N N 8.198 -33.956 -2.985 -1.895 -0.207 0.852 C3 2V6 9 2V6 F7 F7 F 0 1 N N N 9.330 -34.065 -3.765 -1.906 0.411 2.053 F7 2V6 10 2V6 C2 C2 C 0 1 Y N N 7.268 -34.949 -3.241 -0.741 -0.822 0.402 C2 2V6 11 2V6 C1 C1 C 0 1 Y N N 6.080 -34.937 -2.467 -0.728 -1.453 -0.835 C1 2V6 12 2V6 N1 N1 N 0 1 N N N 5.192 -35.973 -2.550 0.437 -2.076 -1.291 N1 2V6 13 2V6 C8 C8 C 0 1 Y N N 4.690 -36.521 -3.685 1.612 -1.942 -0.584 C8 2V6 14 2V6 C9 C9 C 0 1 Y N N 4.798 -35.753 -5.006 2.280 -3.055 -0.111 C9 2V6 15 2V6 C10 C10 C 0 1 Y N N 4.149 -36.295 -6.082 3.464 -2.881 0.600 C10 2V6 16 2V6 C13 C13 C 0 1 N N N 4.330 -35.646 -7.457 4.207 -4.083 1.125 C13 2V6 17 2V6 N2 N2 N 0 1 Y N N 3.847 -37.509 -3.711 2.142 -0.707 -0.342 N2 2V6 18 2V6 C11 C11 C 0 1 Y N N 3.173 -37.889 -4.871 3.308 -0.586 0.361 C11 2V6 19 2V6 N3 N3 N 0 1 Y N N 3.340 -37.384 -6.051 3.941 -1.673 0.817 N3 2V6 20 2V6 N5 N5 N 0 1 Y N N 3.447 -38.236 -2.620 1.742 0.593 -0.672 N5 2V6 21 2V6 C12 C12 C 0 1 Y N N 2.654 -39.132 -3.214 2.640 1.409 -0.178 C12 2V6 22 2V6 N4 N4 N 0 1 Y N N 2.371 -38.922 -4.506 3.583 0.711 0.443 N4 2V6 23 2V6 C14 C14 C 0 1 N N N 1.953 -40.145 -2.319 2.608 2.911 -0.296 C14 2V6 24 2V6 F6 F6 F 0 1 N N N 0.676 -40.156 -2.642 1.687 3.282 -1.282 F6 2V6 25 2V6 F4 F4 F 0 1 N N N 2.099 -39.844 -1.032 2.227 3.468 0.929 F4 2V6 26 2V6 F5 F5 F 0 1 N N N 2.408 -41.341 -2.565 3.879 3.379 -0.646 F5 2V6 27 2V6 H1 H1 H 0 1 N N N 4.856 -33.895 -1.036 -1.869 -1.960 -2.578 H1 2V6 28 2V6 H2 H2 H 0 1 N N N 7.440 -35.700 -3.998 0.152 -0.808 1.011 H2 2V6 29 2V6 H3 H3 H 0 1 N N N 4.880 -36.367 -1.685 0.419 -2.602 -2.106 H3 2V6 30 2V6 H4 H4 H 0 1 N N N 5.357 -34.832 -5.084 1.888 -4.046 -0.289 H4 2V6 31 2V6 H5 H5 H 0 1 N N N 3.747 -36.203 -8.205 5.103 -3.756 1.651 H5 2V6 32 2V6 H6 H6 H 0 1 N N N 3.979 -34.604 -7.420 3.565 -4.636 1.810 H6 2V6 33 2V6 H7 H7 H 0 1 N N N 5.394 -35.665 -7.734 4.489 -4.728 0.292 H7 2V6 34 # 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 2V6 C13 C10 SING N N 1 2V6 C10 N3 DOUB Y N 2 2V6 C10 C9 SING Y N 3 2V6 N3 C11 SING Y N 4 2V6 C9 C8 DOUB Y N 5 2V6 C11 N4 DOUB Y N 6 2V6 C11 N2 SING Y N 7 2V6 N4 C12 SING Y N 8 2V6 F7 C3 SING N N 9 2V6 N2 C8 SING Y N 10 2V6 N2 N5 SING Y N 11 2V6 C8 N1 SING N N 12 2V6 C2 C3 DOUB Y N 13 2V6 C2 C1 SING Y N 14 2V6 C12 N5 DOUB Y N 15 2V6 C12 C14 SING N N 16 2V6 C3 C4 SING Y N 17 2V6 F2 C7 SING N N 18 2V6 F6 C14 SING N N 19 2V6 F5 C14 SING N N 20 2V6 N1 C1 SING N N 21 2V6 C1 C6 DOUB Y N 22 2V6 C14 F4 SING N N 23 2V6 C4 C7 SING N N 24 2V6 C4 C5 DOUB Y N 25 2V6 C7 F3 SING N N 26 2V6 C7 F1 SING N N 27 2V6 C6 C5 SING Y N 28 2V6 C5 F8 SING N N 29 2V6 C6 H1 SING N N 30 2V6 C2 H2 SING N N 31 2V6 N1 H3 SING N N 32 2V6 C9 H4 SING N N 33 2V6 C13 H5 SING N N 34 2V6 C13 H6 SING N N 35 2V6 C13 H7 SING N N 36 # 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 2V6 SMILES ACDLabs 12.01 "FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C" 2V6 InChI InChI 1.03 "InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3" 2V6 InChIKey InChI 1.03 JEEOGRYTTNEULC-UHFFFAOYSA-N 2V6 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F" 2V6 SMILES CACTVS 3.385 "Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F" 2V6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F" 2V6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(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 2V6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 2V6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)-[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 2V6 "Create component" 2014-02-20 RCSB 2V6 "Initial release" 2014-06-04 RCSB #