data_OQM # _chem_comp.id OQM _chem_comp.name "2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-02-21 _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 426.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQM _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 6PMB _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 OQM C4 C1 C 0 1 Y N N 5.686 18.231 22.775 -4.382 0.049 0.070 C4 OQM 1 OQM C14 C2 C 0 1 N N N 4.962 18.947 16.372 1.926 -1.738 -0.456 C14 OQM 2 OQM C5 C3 C 0 1 Y N N 5.378 18.206 24.213 -5.635 0.845 0.056 C5 OQM 3 OQM C6 C4 C 0 1 Y N N 5.654 17.090 24.986 -6.527 0.784 1.130 C6 OQM 4 OQM C11 C5 C 0 1 N N N 4.819 20.729 19.556 -0.875 -0.708 -2.395 C11 OQM 5 OQM C7 C6 C 0 1 Y N N 5.314 17.101 26.303 -7.681 1.545 1.068 C7 OQM 6 OQM C8 C7 C 0 1 Y N N 4.730 18.221 26.830 -7.912 2.335 -0.044 C8 OQM 7 OQM C9 C8 C 0 1 Y N N 4.806 19.305 24.838 -5.937 1.669 -1.026 C9 OQM 8 OQM C10 C9 C 0 1 Y N N 5.636 19.490 19.585 -1.291 -1.238 -1.047 C10 OQM 9 OQM C12 C10 C 0 1 Y N N 6.254 18.898 18.490 -0.504 -2.122 -0.382 C12 OQM 10 OQM C13 C11 C 0 1 N N N 6.131 19.515 17.131 0.798 -2.586 -0.984 C13 OQM 11 OQM N1 N1 N 0 1 Y N N 7.093 17.127 19.812 -2.049 -2.193 1.393 N1 OQM 12 OQM N2 N2 N 0 1 Y N N 6.453 17.300 22.128 -3.999 -0.767 1.052 N2 OQM 13 OQM C3 C12 C 0 1 Y N N 6.497 17.695 20.865 -2.832 -1.321 0.745 C3 OQM 14 OQM N3 N3 N 0 1 Y N N 4.485 19.326 26.124 -7.051 2.372 -1.042 N3 OQM 15 OQM C1 C13 C 0 1 N N N 7.642 17.068 17.504 -0.052 -3.580 1.619 C1 OQM 16 OQM C2 C14 C 0 1 Y N N 6.952 17.728 18.649 -0.915 -2.598 0.869 C2 OQM 17 OQM N4 N4 N 0 1 Y N N 5.251 19.192 21.966 -3.476 0.035 -0.889 N4 OQM 18 OQM N5 N5 N 0 1 Y N N 5.773 18.850 20.758 -2.460 -0.837 -0.479 N5 OQM 19 OQM O1 O1 O 0 1 N N N 3.966 18.524 16.941 1.696 -0.844 0.332 O1 OQM 20 OQM N6 N6 N 0 1 N N N 5.147 18.956 15.037 3.191 -1.972 -0.858 N6 OQM 21 OQM C15 C15 C 0 1 Y N N 4.166 18.995 14.017 4.222 -1.117 -0.456 C15 OQM 22 OQM C16 C16 C 0 1 Y N N 4.616 18.687 12.743 5.499 -1.620 -0.240 C16 OQM 23 OQM C17 C17 C 0 1 Y N N 3.749 18.665 11.690 6.516 -0.772 0.152 C17 OQM 24 OQM C18 C18 C 0 1 Y N N 2.415 18.953 11.870 6.265 0.576 0.330 C18 OQM 25 OQM C19 C19 C 0 1 Y N N 1.961 19.256 13.136 4.995 1.080 0.117 C19 OQM 26 OQM C20 C20 C 0 1 N N N 0.516 19.540 13.319 4.726 2.550 0.312 C20 OQM 27 OQM F1 F1 F 0 1 N N N -0.172 18.493 13.785 5.905 3.191 0.707 F1 OQM 28 OQM F2 F2 F 0 1 N N N -0.018 19.878 12.176 4.272 3.105 -0.889 F2 OQM 29 OQM F3 F3 F 0 1 N N N 0.254 20.530 14.147 3.751 2.718 1.301 F3 OQM 30 OQM C21 C21 C 0 1 Y N N 2.828 19.282 14.219 3.974 0.238 -0.276 C21 OQM 31 OQM H1 H1 H 0 1 N N N 6.132 16.225 24.550 -6.321 0.158 1.985 H1 OQM 32 OQM H2 H2 H 0 1 N N N 3.769 20.472 19.355 -1.633 -0.016 -2.763 H2 OQM 33 OQM H3 H3 H 0 1 N N N 4.892 21.239 20.528 0.078 -0.188 -2.303 H3 OQM 34 OQM H4 H4 H 0 1 N N N 5.191 21.395 18.764 -0.770 -1.537 -3.095 H4 OQM 35 OQM H5 H5 H 0 1 N N N 5.502 16.238 26.924 -8.394 1.523 1.879 H5 OQM 36 OQM H6 H6 H 0 1 N N N 4.453 18.210 27.874 -8.812 2.930 -0.095 H6 OQM 37 OQM H7 H7 H 0 1 N N N 4.613 20.188 24.247 -5.254 1.728 -1.861 H7 OQM 38 OQM H8 H8 H 0 1 N N N 7.054 19.320 16.565 0.750 -2.493 -2.069 H8 OQM 39 OQM H9 H9 H 0 1 N N N 5.992 20.600 17.242 0.971 -3.628 -0.716 H9 OQM 40 OQM H10 H10 H 0 1 N N N 8.161 16.166 17.859 0.646 -3.038 2.256 H10 OQM 41 OQM H11 H11 H 0 1 N N N 6.900 16.788 16.741 -0.682 -4.222 2.234 H11 OQM 42 OQM H12 H12 H 0 1 N N N 8.373 17.763 17.067 0.505 -4.191 0.908 H12 OQM 43 OQM H13 H13 H 0 1 N N N 6.098 18.932 14.728 3.386 -2.733 -1.427 H13 OQM 44 OQM H14 H14 H 0 1 N N N 5.660 18.463 12.583 5.695 -2.673 -0.378 H14 OQM 45 OQM H15 H15 H 0 1 N N N 4.113 18.419 10.704 7.509 -1.163 0.320 H15 OQM 46 OQM H16 H16 H 0 1 N N N 1.734 18.942 11.032 7.063 1.237 0.637 H16 OQM 47 OQM H17 H17 H 0 1 N N N 2.463 19.523 15.206 2.983 0.633 -0.447 H17 OQM 48 # # 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 OQM C17 C18 DOUB Y N 1 OQM C17 C16 SING Y N 2 OQM C18 C19 SING Y N 3 OQM F2 C20 SING N N 4 OQM C16 C15 DOUB Y N 5 OQM C19 C20 SING N N 6 OQM C19 C21 DOUB Y N 7 OQM C20 F1 SING N N 8 OQM C20 F3 SING N N 9 OQM C15 C21 SING Y N 10 OQM C15 N6 SING N N 11 OQM N6 C14 SING N N 12 OQM C14 O1 DOUB N N 13 OQM C14 C13 SING N N 14 OQM C13 C12 SING N N 15 OQM C1 C2 SING N N 16 OQM C12 C2 SING Y N 17 OQM C12 C10 DOUB Y N 18 OQM C2 N1 DOUB Y N 19 OQM C11 C10 SING N N 20 OQM C10 N5 SING Y N 21 OQM N1 C3 SING Y N 22 OQM N5 C3 SING Y N 23 OQM N5 N4 SING Y N 24 OQM C3 N2 DOUB Y N 25 OQM N4 C4 DOUB Y N 26 OQM N2 C4 SING Y N 27 OQM C4 C5 SING N N 28 OQM C5 C9 DOUB Y N 29 OQM C5 C6 SING Y N 30 OQM C9 N3 SING Y N 31 OQM C6 C7 DOUB Y N 32 OQM N3 C8 DOUB Y N 33 OQM C7 C8 SING Y N 34 OQM C6 H1 SING N N 35 OQM C11 H2 SING N N 36 OQM C11 H3 SING N N 37 OQM C11 H4 SING N N 38 OQM C7 H5 SING N N 39 OQM C8 H6 SING N N 40 OQM C9 H7 SING N N 41 OQM C13 H8 SING N N 42 OQM C13 H9 SING N N 43 OQM C1 H10 SING N N 44 OQM C1 H11 SING N N 45 OQM C1 H12 SING N N 46 OQM N6 H13 SING N N 47 OQM C16 H14 SING N N 48 OQM C17 H15 SING N N 49 OQM C18 H16 SING N N 50 OQM C21 H17 SING N N 51 # # 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 OQM SMILES ACDLabs 12.01 "c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C" OQM InChI InChI 1.03 "InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)" OQM InChIKey InChI 1.03 MTJCWZPTCSKXKK-UHFFFAOYSA-N OQM SMILES_CANONICAL CACTVS 3.385 "Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4" OQM SMILES CACTVS 3.385 "Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4" OQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F" OQM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)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 OQM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide" OQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-~{N}-[3-(trifluoromethyl)phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OQM "Create component" 2019-07-02 RCSB OQM "Initial release" 2020-02-26 RCSB ##