data_QWM # _chem_comp.id QWM _chem_comp.name "N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-08 _chem_comp.pdbx_modified_date 2020-01-31 _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 392.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QWM _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 6VG0 _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 QWM C11 C1 C 0 1 Y N N 36.616 -27.637 -23.594 0.281 1.462 0.081 C11 QWM 1 QWM C14 C2 C 0 1 N N N 42.929 -26.518 -25.707 -5.991 0.151 -0.228 C14 QWM 2 QWM C19 C3 C 0 1 Y N N 34.510 -28.115 -22.663 2.308 2.562 0.022 C19 QWM 3 QWM C20 C4 C 0 1 Y N N 33.885 -27.768 -23.860 1.687 3.793 0.143 C20 QWM 4 QWM C22 C5 C 0 1 Y N N 34.637 -27.357 -24.915 0.304 3.851 0.230 C22 QWM 5 QWM C24 C6 C 0 1 Y N N 35.994 -27.288 -24.794 -0.410 2.665 0.198 C24 QWM 6 QWM C02 C7 C 0 1 Y N N 39.957 -28.329 -22.476 -0.489 -2.116 -0.103 C02 QWM 7 QWM C04 C8 C 0 1 Y N N 40.044 -26.623 -24.029 -2.469 -0.959 0.095 C04 QWM 8 QWM C06 C9 C 0 1 Y N N 38.012 -27.566 -23.459 -0.470 0.182 0.046 C06 QWM 9 QWM C12 C10 C 0 1 N N R 42.275 -25.587 -24.679 -4.568 0.316 0.308 C12 QWM 10 QWM C16 C11 C 0 1 N N R 42.063 -29.149 -21.325 1.652 -3.317 -0.320 C16 QWM 11 QWM C26 C12 C 0 1 N N N 33.668 -28.577 -21.470 3.810 2.494 -0.079 C26 QWM 12 QWM C30 C13 C 0 1 N N N 42.658 -30.544 -21.115 2.069 -3.100 -1.776 C30 QWM 13 QWM C34 C14 C 0 1 N N N 42.301 -28.299 -20.076 2.189 -4.663 0.170 C34 QWM 14 QWM C36 C15 C 0 1 N N N 42.763 -24.157 -24.909 -4.623 0.723 1.782 C36 QWM 15 QWM C40 C16 C 0 1 N N N 43.429 -27.856 -25.152 -6.349 0.890 -1.520 C40 QWM 16 QWM C43 C17 C 0 1 N N N 44.432 -26.757 -25.517 -6.910 1.373 -0.181 C43 QWM 17 QWM C46 C18 C 0 1 N N N 43.207 -27.086 -20.295 2.978 -4.674 1.481 C46 QWM 18 QWM C49 C19 C 0 1 N N N 43.727 -28.303 -19.525 3.705 -4.869 0.149 C49 QWM 19 QWM F27 F1 F 0 1 N N N 34.433 -29.336 -20.631 4.379 2.951 1.115 F27 QWM 20 QWM F28 F2 F 0 1 N N N 33.221 -27.474 -20.801 4.203 1.171 -0.306 F28 QWM 21 QWM F29 F3 F 0 1 N N N 32.610 -29.307 -21.928 4.243 3.298 -1.140 F29 QWM 22 QWM N01 N1 N 0 1 Y N N 38.634 -28.388 -22.617 0.184 -0.969 -0.072 N01 QWM 23 QWM N03 N2 N 0 1 Y N N 40.665 -27.446 -23.181 -1.816 -2.110 -0.022 N03 QWM 24 QWM N05 N3 N 0 1 Y N N 38.717 -26.681 -24.164 -1.796 0.187 0.132 N05 QWM 25 QWM N07 N4 N 0 1 N N N 40.824 -25.641 -24.811 -3.847 -0.953 0.179 N07 QWM 26 QWM N09 N5 N 0 1 N N N 40.630 -29.248 -21.542 0.190 -3.311 -0.225 N09 QWM 27 QWM N18 N6 N 0 1 Y N N 35.862 -28.046 -22.542 1.605 1.450 -0.005 N18 QWM 28 QWM H1 H1 H 0 1 N N N 42.538 -26.503 -26.735 -6.445 -0.826 -0.066 H1 QWM 29 QWM H2 H2 H 0 1 N N N 32.810 -27.825 -23.948 2.274 4.700 0.165 H2 QWM 30 QWM H3 H3 H 0 1 N N N 34.162 -27.086 -25.846 -0.204 4.800 0.320 H3 QWM 31 QWM H4 H4 H 0 1 N N N 36.591 -26.961 -25.632 -1.488 2.673 0.264 H4 QWM 32 QWM H5 H5 H 0 1 N N N 42.571 -25.907 -23.669 -4.051 1.087 -0.263 H5 QWM 33 QWM H6 H6 H 0 1 N N N 42.550 -28.672 -22.188 2.059 -2.517 0.298 H6 QWM 34 QWM H7 H7 H 0 1 N N N 43.743 -30.460 -20.952 1.661 -3.901 -2.394 H7 QWM 35 QWM H8 H8 H 0 1 N N N 42.190 -31.014 -20.237 1.686 -2.141 -2.125 H8 QWM 36 QWM H9 H9 H 0 1 N N N 42.468 -31.161 -22.006 3.157 -3.105 -1.847 H9 QWM 37 QWM H10 H10 H 0 1 N N N 41.473 -28.198 -19.358 1.561 -5.527 -0.048 H10 QWM 38 QWM H11 H11 H 0 1 N N N 42.295 -23.487 -24.173 -5.139 -0.048 2.353 H11 QWM 39 QWM H12 H12 H 0 1 N N N 43.857 -24.120 -24.796 -3.609 0.841 2.165 H12 QWM 40 QWM H13 H13 H 0 1 N N N 42.489 -23.835 -25.924 -5.159 1.667 1.878 H13 QWM 41 QWM H14 H14 H 0 1 N N N 43.255 -28.113 -24.097 -5.570 1.493 -1.987 H14 QWM 42 QWM H15 H15 H 0 1 N N N 43.362 -28.766 -25.767 -7.038 0.398 -2.206 H15 QWM 43 QWM H16 H16 H 0 1 N N N 45.085 -26.877 -26.394 -7.968 1.200 0.013 H16 QWM 44 QWM H17 H17 H 0 1 N N N 44.978 -26.225 -24.724 -6.500 2.295 0.233 H17 QWM 45 QWM H18 H18 H 0 1 N N N 43.595 -26.864 -21.300 3.114 -3.723 1.994 H18 QWM 46 QWM H19 H19 H 0 1 N N N 43.004 -26.144 -19.764 2.869 -5.546 2.126 H19 QWM 47 QWM H20 H20 H 0 1 N N N 44.489 -28.955 -19.977 4.075 -5.868 -0.082 H20 QWM 48 QWM H21 H21 H 0 1 N N N 43.898 -28.236 -18.440 4.320 -4.044 -0.214 H21 QWM 49 QWM H22 H22 H 0 1 N N N 40.478 -24.736 -24.564 -4.338 -1.789 0.153 H22 QWM 50 QWM H23 H23 H 0 1 N N N 40.195 -29.122 -20.651 -0.301 -4.147 -0.248 H23 QWM 51 # # 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 QWM C14 C43 SING N N 1 QWM C14 C40 SING N N 2 QWM C14 C12 SING N N 3 QWM C43 C40 SING N N 4 QWM C22 C24 DOUB Y N 5 QWM C22 C20 SING Y N 6 QWM C36 C12 SING N N 7 QWM N07 C12 SING N N 8 QWM N07 C04 SING N N 9 QWM C24 C11 SING Y N 10 QWM N05 C04 DOUB Y N 11 QWM N05 C06 SING Y N 12 QWM C04 N03 SING Y N 13 QWM C20 C19 DOUB Y N 14 QWM C11 C06 SING N N 15 QWM C11 N18 DOUB Y N 16 QWM C06 N01 DOUB Y N 17 QWM N03 C02 DOUB Y N 18 QWM C19 N18 SING Y N 19 QWM C19 C26 SING N N 20 QWM N01 C02 SING Y N 21 QWM C02 N09 SING N N 22 QWM F29 C26 SING N N 23 QWM N09 C16 SING N N 24 QWM C26 F28 SING N N 25 QWM C26 F27 SING N N 26 QWM C16 C30 SING N N 27 QWM C16 C34 SING N N 28 QWM C46 C34 SING N N 29 QWM C46 C49 SING N N 30 QWM C34 C49 SING N N 31 QWM C14 H1 SING N N 32 QWM C20 H2 SING N N 33 QWM C22 H3 SING N N 34 QWM C24 H4 SING N N 35 QWM C12 H5 SING N N 36 QWM C16 H6 SING N N 37 QWM C30 H7 SING N N 38 QWM C30 H8 SING N N 39 QWM C30 H9 SING N N 40 QWM C34 H10 SING N N 41 QWM C36 H11 SING N N 42 QWM C36 H12 SING N N 43 QWM C36 H13 SING N N 44 QWM C40 H14 SING N N 45 QWM C40 H15 SING N N 46 QWM C43 H16 SING N N 47 QWM C43 H17 SING N N 48 QWM C46 H18 SING N N 49 QWM C46 H19 SING N N 50 QWM C49 H20 SING N N 51 QWM C49 H21 SING N N 52 QWM N07 H22 SING N N 53 QWM N09 H23 SING N N 54 # # 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 QWM SMILES ACDLabs 12.01 "c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4" QWM InChI InChI 1.03 "InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1" QWM InChIKey InChI 1.03 KRSKURCJOGAEOS-GHMZBOCLSA-N QWM SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4" QWM SMILES CACTVS 3.385 "C[CH](Nc1nc(N[CH](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4" QWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C1CC1)Nc2nc(nc(n2)N[C@H](C)C3CC3)c4cccc(n4)C(F)(F)F" QWM SMILES "OpenEye OEToolkits" 2.0.7 "CC(C1CC1)Nc2nc(nc(n2)NC(C)C3CC3)c4cccc(n4)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 QWM "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine" QWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}2,~{N}4-bis[(1~{R})-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QWM "Create component" 2020-01-08 RCSB QWM "Initial release" 2020-02-05 RCSB ##