data_6L8 # _chem_comp.id 6L8 _chem_comp.name "(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F6 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-28 _chem_comp.pdbx_modified_date 2016-06-24 _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 430.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L8 _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 5JLJ _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 6L8 C9 C1 C 0 1 Y N N -35.144 70.124 26.721 -4.167 0.613 -0.066 C9 6L8 1 6L8 C10 C2 C 0 1 Y N N -33.791 69.830 26.774 -3.999 -0.757 0.024 C10 6L8 2 6L8 C11 C3 C 0 1 Y N N -32.891 70.765 27.272 -2.740 -1.289 0.221 C11 6L8 3 6L8 C6 C4 C 0 1 Y N N -33.342 71.993 27.726 -1.638 -0.443 0.328 C6 6L8 4 6L8 C7 C5 C 0 1 Y N N -34.699 72.294 27.672 -1.814 0.936 0.236 C7 6L8 5 6L8 C8 C6 C 0 1 Y N N -35.603 71.352 27.170 -3.077 1.457 0.040 C8 6L8 6 6L8 C12 C7 C 0 1 N N N -37.071 71.673 27.101 -3.268 2.948 -0.061 C12 6L8 7 6L8 C13 C8 C 0 1 N N N -33.312 68.497 26.283 -5.192 -1.671 -0.092 C13 6L8 8 6L8 F2 F1 F 0 1 N N N -34.296 67.614 26.295 -6.347 -0.907 -0.285 F2 6L8 9 6L8 F1 F2 F 0 1 N N N -32.884 68.622 25.051 -5.015 -2.533 -1.179 F1 6L8 10 6L8 F3 F3 F 0 1 N N N -32.301 68.091 27.021 -5.320 -2.421 1.082 F3 6L8 11 6L8 F6 F4 F 0 1 N N N -37.456 71.971 28.315 -4.624 3.233 -0.259 F6 6L8 12 6L8 F5 F5 F 0 1 N N N -37.851 70.679 26.687 -2.833 3.555 1.122 F5 6L8 13 6L8 F4 F6 F 0 1 N N N -37.196 72.711 26.293 -2.526 3.443 -1.139 F4 6L8 14 6L8 C5 C9 C 0 1 Y N N -32.356 72.973 28.253 -0.283 -1.009 0.540 C5 6L8 15 6L8 N3 N1 N 0 1 Y N N -31.004 72.817 28.307 0.012 -2.311 0.645 N3 6L8 16 6L8 C4 C10 C 0 1 Y N N -30.437 73.915 28.848 1.297 -2.461 0.827 C4 6L8 17 6L8 N2 N2 N 0 1 Y N N -31.441 74.745 29.115 1.866 -1.241 0.844 N2 6L8 18 6L8 N4 N3 N 0 1 Y N N -32.667 74.177 28.755 0.828 -0.315 0.651 N4 6L8 19 6L8 C3 C11 C 0 1 N N N -31.527 76.104 29.725 3.288 -0.940 1.023 C3 6L8 20 6L8 C2 C12 C 0 1 N N R -30.958 77.221 28.834 3.779 -0.084 -0.147 C2 6L8 21 6L8 "C1'" C13 C 0 1 Y N N -31.100 76.875 27.396 5.208 0.328 0.097 "C1'" 6L8 22 6L8 "C4'" C14 C 0 1 Y N N -29.949 76.629 26.655 5.556 1.667 0.180 "C4'" 6L8 23 6L8 "N2'" N4 N 0 1 Y N N -30.081 76.322 25.356 6.821 1.991 0.395 "N2'" 6L8 24 6L8 "C3'" C15 C 0 1 Y N N -31.291 76.253 24.764 7.743 1.060 0.531 "C3'" 6L8 25 6L8 "N1'" N5 N 0 1 Y N N -32.414 76.485 25.459 7.449 -0.223 0.459 "N1'" 6L8 26 6L8 "C2'" C16 C 0 1 Y N N -32.349 76.795 26.763 6.205 -0.623 0.251 "C2'" 6L8 27 6L8 C1 C17 C 0 1 N N N -31.604 78.577 29.090 3.698 -0.883 -1.422 C1 6L8 28 6L8 O1 O1 O 0 1 N N N -30.865 79.561 29.153 3.288 -2.024 -1.398 O1 6L8 29 6L8 N1 N6 N 0 1 N N N -32.939 78.726 29.232 4.081 -0.329 -2.590 N1 6L8 30 6L8 H1 H1 H 0 1 N N N -35.840 69.397 26.330 -5.153 1.024 -0.225 H1 6L8 31 6L8 H2 H2 H 0 1 N N N -31.837 70.533 27.305 -2.610 -2.359 0.292 H2 6L8 32 6L8 H3 H3 H 0 1 N N N -35.054 73.254 28.017 -0.963 1.597 0.319 H3 6L8 33 6L8 H4 H4 H 0 1 N N N -29.386 74.085 29.027 1.815 -3.401 0.943 H4 6L8 34 6L8 H5 H5 H 0 1 N N N -30.966 76.096 30.671 3.430 -0.395 1.956 H5 6L8 35 6L8 H6 H6 H 0 1 N N N -32.585 76.327 29.928 3.855 -1.870 1.055 H6 6L8 36 6L8 H7 H7 H 0 1 N N N -29.886 77.313 29.061 3.154 0.804 -0.234 H7 6L8 37 6L8 H8 H8 H 0 1 N N N -28.973 76.684 27.114 4.805 2.435 0.069 H8 6L8 38 6L8 H9 H9 H 0 1 N N N -31.356 76.007 23.714 8.767 1.355 0.706 H9 6L8 39 6L8 H10 H10 H 0 1 N N N -33.254 76.982 27.322 5.970 -1.676 0.193 H10 6L8 40 6L8 H11 H11 H 0 1 N N N -33.327 79.634 29.388 4.409 0.584 -2.609 H11 6L8 41 6L8 H12 H12 H 0 1 N N N -33.539 77.928 29.181 4.029 -0.843 -3.411 H12 6L8 42 # 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 6L8 "C3'" "N2'" DOUB Y N 1 6L8 "C3'" "N1'" SING Y N 2 6L8 F1 C13 SING N N 3 6L8 "N2'" "C4'" SING Y N 4 6L8 "N1'" "C2'" DOUB Y N 5 6L8 C13 F2 SING N N 6 6L8 C13 C10 SING N N 7 6L8 C13 F3 SING N N 8 6L8 F4 C12 SING N N 9 6L8 "C4'" "C1'" DOUB Y N 10 6L8 F5 C12 SING N N 11 6L8 C9 C10 DOUB Y N 12 6L8 C9 C8 SING Y N 13 6L8 "C2'" "C1'" SING Y N 14 6L8 C10 C11 SING Y N 15 6L8 C12 C8 SING N N 16 6L8 C12 F6 SING N N 17 6L8 C8 C7 DOUB Y N 18 6L8 C11 C6 DOUB Y N 19 6L8 "C1'" C2 SING N N 20 6L8 C7 C6 SING Y N 21 6L8 C6 C5 SING N N 22 6L8 C5 N3 SING Y N 23 6L8 C5 N4 DOUB Y N 24 6L8 N3 C4 DOUB Y N 25 6L8 N4 N2 SING Y N 26 6L8 C2 C1 SING N N 27 6L8 C2 C3 SING N N 28 6L8 C4 N2 SING Y N 29 6L8 C1 O1 DOUB N N 30 6L8 C1 N1 SING N N 31 6L8 N2 C3 SING N N 32 6L8 C9 H1 SING N N 33 6L8 C11 H2 SING N N 34 6L8 C7 H3 SING N N 35 6L8 C4 H4 SING N N 36 6L8 C3 H5 SING N N 37 6L8 C3 H6 SING N N 38 6L8 C2 H7 SING N N 39 6L8 "C4'" H8 SING N N 40 6L8 "C3'" H9 SING N N 41 6L8 "C2'" H10 SING N N 42 6L8 N1 H11 SING N N 43 6L8 N1 H12 SING N N 44 # 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 6L8 SMILES ACDLabs 12.01 "c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F" 6L8 InChI InChI 1.03 "InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1" 6L8 InChIKey InChI 1.03 WXDIWOPYNCJTLO-ZDUSSCGKSA-N 6L8 SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3" 6L8 SMILES CACTVS 3.385 "NC(=O)[CH](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3" 6L8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C[C@@H](c3cncnc3)C(=O)N" 6L8 SMILES "OpenEye OEToolkits" 2.0.4 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CC(c3cncnc3)C(=O)N" # 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 6L8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide" 6L8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-yl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6L8 "Create component" 2016-04-28 RCSB 6L8 "Initial release" 2016-06-29 RCSB #