data_6Q4 # _chem_comp.id 6Q4 _chem_comp.name "N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-20 _chem_comp.pdbx_modified_date 2016-08-12 _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 561.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Q4 _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 5K3Y _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 6Q4 C5 C1 C 0 1 Y N N 9.917 2.394 4.962 -2.907 0.241 0.049 C5 6Q4 1 6Q4 C6 C2 C 0 1 Y N N 10.202 3.613 5.653 -2.385 -1.036 0.270 C6 6Q4 2 6Q4 C10 C3 C 0 1 Y N N 12.155 -0.852 3.456 2.011 0.867 -0.634 C10 6Q4 3 6Q4 C13 C4 C 0 1 Y N N 14.679 -1.966 3.205 3.647 2.781 0.546 C13 6Q4 4 6Q4 C15 C5 C 0 1 N N N 13.786 -3.689 1.574 5.668 1.445 -0.027 C15 6Q4 5 6Q4 C20 C6 C 0 1 N N N 8.640 0.817 2.385 -4.949 2.526 1.038 C20 6Q4 6 6Q4 C21 C7 C 0 1 N N N 7.323 1.065 1.657 -6.253 3.347 0.879 C21 6Q4 7 6Q4 C22 C8 C 0 1 N N N 6.254 1.303 2.713 -7.173 2.379 0.095 C22 6Q4 8 6Q4 C24 C9 C 0 1 N N N 6.152 1.004 5.250 -6.622 0.235 -1.064 C24 6Q4 9 6Q4 C28 C10 C 0 1 N N N 5.794 0.688 8.406 -8.780 -2.079 -0.667 C28 6Q4 10 6Q4 C1 C11 C 0 1 Y N N 11.500 3.740 6.120 -1.015 -1.178 0.375 C1 6Q4 11 6Q4 N2 N1 N 0 1 Y N N 12.466 2.837 5.899 -0.242 -0.107 0.264 N2 6Q4 12 6Q4 C3 C12 C 0 1 Y N N 12.100 1.746 5.206 -0.765 1.092 0.053 C3 6Q4 13 6Q4 N4 N2 N 0 1 Y N N 10.873 1.479 4.728 -2.073 1.270 -0.054 N4 6Q4 14 6Q4 N7 N3 N 0 1 N N N 8.672 2.100 4.521 -4.275 0.430 -0.069 N7 6Q4 15 6Q4 N8 N4 N 0 1 N N N 13.087 0.826 4.993 0.077 2.186 -0.057 N8 6Q4 16 6Q4 C9 C13 C 0 1 Y N N 13.208 -0.345 4.212 1.458 2.005 -0.054 C9 6Q4 17 6Q4 C11 C14 C 0 1 Y N N 12.352 -1.944 2.626 3.375 0.683 -0.627 C11 6Q4 18 6Q4 C12 C15 C 0 1 Y N N 13.604 -2.556 2.538 4.205 1.640 -0.037 C12 6Q4 19 6Q4 C14 C16 C 0 1 Y N N 14.485 -0.873 4.034 2.282 2.962 0.531 C14 6Q4 20 6Q4 O16 O1 O 0 1 N N N 13.422 -3.509 0.422 6.409 2.408 -0.074 O16 6Q4 21 6Q4 N17 N5 N 0 1 N N N 14.341 -4.861 1.986 6.181 0.201 0.032 N17 6Q4 22 6Q4 C18 C17 C 0 1 N N N 14.803 -5.146 3.344 5.292 -0.951 0.203 C18 6Q4 23 6Q4 C19 C18 C 0 1 N N R 8.306 0.847 3.885 -4.811 1.773 -0.302 C19 6Q4 24 6Q4 C23 C19 C 0 1 N N S 6.784 0.554 3.943 -6.225 1.679 -0.901 C23 6Q4 25 6Q4 N25 N6 N 0 1 N N N 5.728 0.010 6.049 -7.066 -0.466 -0.002 N25 6Q4 26 6Q4 O26 O2 O 0 1 N N N 6.053 2.199 5.529 -6.543 -0.297 -2.151 O26 6Q4 27 6Q4 C27 C20 C 0 1 N N N 4.938 0.181 7.279 -7.356 -1.896 -0.137 C27 6Q4 28 6Q4 C29 C21 C 0 1 N N N 3.710 1.038 7.057 -7.229 -2.573 1.229 C29 6Q4 29 6Q4 C30 C22 C 0 1 N N N 9.177 4.675 5.947 -3.295 -2.230 0.393 C30 6Q4 30 6Q4 F31 F1 F 0 1 N N N 8.240 4.253 6.780 -4.032 -2.378 -0.787 F31 6Q4 31 6Q4 F32 F2 F 0 1 N N N 9.707 5.777 6.467 -2.529 -3.380 0.610 F32 6Q4 32 6Q4 F33 F3 F 0 1 N N N 8.520 5.077 4.835 -4.169 -2.042 1.468 F33 6Q4 33 6Q4 C34 C23 C 0 1 N N N 14.582 -6.048 1.063 7.629 0.000 -0.073 C34 6Q4 34 6Q4 C35 C24 C 0 1 N N N 15.591 -5.754 -0.050 7.936 -0.888 -1.282 C35 6Q4 35 6Q4 C36 C25 C 0 1 N N N 15.825 -6.974 -0.943 9.443 -1.144 -1.351 C36 6Q4 36 6Q4 N37 N7 N 0 1 N N N 14.527 -7.479 -1.488 9.886 -1.800 -0.114 N37 6Q4 37 6Q4 C38 C26 C 0 1 N N N 13.616 -7.889 -0.373 9.645 -0.946 1.056 C38 6Q4 38 6Q4 C39 C27 C 0 1 N N N 13.301 -6.700 0.537 8.144 -0.682 1.197 C39 6Q4 39 6Q4 C40 C28 C 0 1 N N N 14.735 -8.588 -2.463 11.301 -2.186 -0.201 C40 6Q4 40 6Q4 H1 H1 H 0 1 N N N 11.180 -0.392 3.517 1.369 0.126 -1.086 H1 6Q4 41 6Q4 H2 H2 H 0 1 N N N 15.673 -2.366 3.073 4.286 3.524 1.000 H2 6Q4 42 6Q4 H3 H3 H 0 1 N N N 9.053 -0.163 2.105 -4.098 3.189 1.192 H3 6Q4 43 6Q4 H4 H4 H 0 1 N N N 9.367 1.605 2.139 -5.038 1.821 1.864 H4 6Q4 44 6Q4 H5 H5 H 0 1 N N N 7.413 1.949 1.008 -6.682 3.583 1.853 H5 6Q4 45 6Q4 H6 H6 H 0 1 N N N 7.060 0.188 1.047 -6.070 4.256 0.306 H6 6Q4 46 6Q4 H7 H7 H 0 1 N N N 6.144 2.377 2.925 -7.623 1.650 0.769 H7 6Q4 47 6Q4 H8 H8 H 0 1 N N N 5.286 0.892 2.391 -7.945 2.934 -0.439 H8 6Q4 48 6Q4 H9 H9 H 0 1 N N N 5.179 0.806 9.310 -8.870 -1.597 -1.640 H9 6Q4 49 6Q4 H10 H10 H 0 1 N N N 6.603 -0.031 8.604 -8.995 -3.143 -0.768 H10 6Q4 50 6Q4 H11 H11 H 0 1 N N N 6.228 1.660 8.128 -9.487 -1.629 0.029 H11 6Q4 51 6Q4 H12 H12 H 0 1 N N N 11.749 4.619 6.696 -0.579 -2.150 0.547 H12 6Q4 52 6Q4 H13 H13 H 0 1 N N N 8.444 2.815 3.860 -4.877 -0.327 0.002 H13 6Q4 53 6Q4 H14 H14 H 0 1 N N N 13.918 1.029 5.511 -0.295 3.078 -0.138 H14 6Q4 54 6Q4 H15 H15 H 0 1 N N N 11.528 -2.326 2.041 3.803 -0.200 -1.078 H15 6Q4 55 6Q4 H16 H16 H 0 1 N N N 15.327 -0.429 4.544 1.850 3.844 0.981 H16 6Q4 56 6Q4 H17 H17 H 0 1 N N N 14.616 -4.273 3.986 5.022 -1.349 -0.775 H17 6Q4 57 6Q4 H18 H18 H 0 1 N N N 14.259 -6.016 3.741 5.803 -1.722 0.780 H18 6Q4 58 6Q4 H19 H19 H 0 1 N N N 15.881 -5.364 3.326 4.391 -0.640 0.730 H19 6Q4 59 6Q4 H20 H20 H 0 1 N N N 8.835 0.017 4.376 -4.156 2.326 -0.975 H20 6Q4 60 6Q4 H21 H21 H 0 1 N N N 6.621 -0.526 3.809 -6.256 2.187 -1.865 H21 6Q4 61 6Q4 H22 H22 H 0 1 N N N 5.969 -0.924 5.786 -7.193 -0.024 0.852 H22 6Q4 62 6Q4 H23 H23 H 0 1 N N N 4.579 -0.815 7.576 -6.648 -2.346 -0.833 H23 6Q4 63 6Q4 H24 H24 H 0 1 N N N 3.155 1.136 8.002 -7.937 -2.123 1.925 H24 6Q4 64 6Q4 H25 H25 H 0 1 N N N 4.017 2.035 6.707 -7.445 -3.637 1.128 H25 6Q4 65 6Q4 H26 H26 H 0 1 N N N 3.066 0.566 6.300 -6.215 -2.443 1.607 H26 6Q4 66 6Q4 H27 H27 H 0 1 N N N 15.060 -6.814 1.692 8.122 0.964 -0.194 H27 6Q4 67 6Q4 H28 H28 H 0 1 N N N 16.547 -5.458 0.406 7.410 -1.837 -1.179 H28 6Q4 68 6Q4 H29 H29 H 0 1 N N N 15.208 -4.929 -0.668 7.609 -0.387 -2.193 H29 6Q4 69 6Q4 H30 H30 H 0 1 N N N 16.304 -7.769 -0.352 9.663 -1.788 -2.202 H30 6Q4 70 6Q4 H31 H31 H 0 1 N N N 16.483 -6.691 -1.778 9.967 -0.195 -1.467 H31 6Q4 71 6Q4 H33 H33 H 0 1 N N N 12.678 -8.276 -0.798 10.012 -1.446 1.952 H33 6Q4 72 6Q4 H34 H34 H 0 1 N N N 14.103 -8.677 0.219 10.169 0.002 0.928 H34 6Q4 73 6Q4 H35 H35 H 0 1 N N N 12.727 -5.954 -0.033 7.968 -0.036 2.057 H35 6Q4 74 6Q4 H36 H36 H 0 1 N N N 12.701 -7.050 1.390 7.620 -1.628 1.339 H36 6Q4 75 6Q4 H37 H37 H 0 1 N N N 13.761 -8.932 -2.841 11.911 -1.297 -0.363 H37 6Q4 76 6Q4 H38 H38 H 0 1 N N N 15.347 -8.228 -3.303 11.604 -2.669 0.728 H38 6Q4 77 6Q4 H39 H39 H 0 1 N N N 15.250 -9.422 -1.965 11.439 -2.878 -1.032 H39 6Q4 78 # 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 6Q4 C40 N37 SING N N 1 6Q4 N37 C36 SING N N 2 6Q4 N37 C38 SING N N 3 6Q4 C36 C35 SING N N 4 6Q4 C38 C39 SING N N 5 6Q4 C35 C34 SING N N 6 6Q4 O16 C15 DOUB N N 7 6Q4 C39 C34 SING N N 8 6Q4 C34 N17 SING N N 9 6Q4 C15 N17 SING N N 10 6Q4 C15 C12 SING N N 11 6Q4 C21 C20 SING N N 12 6Q4 C21 C22 SING N N 13 6Q4 N17 C18 SING N N 14 6Q4 C20 C19 SING N N 15 6Q4 C12 C11 DOUB Y N 16 6Q4 C12 C13 SING Y N 17 6Q4 C11 C10 SING Y N 18 6Q4 C22 C23 SING N N 19 6Q4 C13 C14 DOUB Y N 20 6Q4 C10 C9 DOUB Y N 21 6Q4 C19 C23 SING N N 22 6Q4 C19 N7 SING N N 23 6Q4 C23 C24 SING N N 24 6Q4 C14 C9 SING Y N 25 6Q4 C9 N8 SING N N 26 6Q4 N7 C5 SING N N 27 6Q4 N4 C5 DOUB Y N 28 6Q4 N4 C3 SING Y N 29 6Q4 F33 C30 SING N N 30 6Q4 C5 C6 SING Y N 31 6Q4 N8 C3 SING N N 32 6Q4 C3 N2 DOUB Y N 33 6Q4 C24 O26 DOUB N N 34 6Q4 C24 N25 SING N N 35 6Q4 C6 C30 SING N N 36 6Q4 C6 C1 DOUB Y N 37 6Q4 N2 C1 SING Y N 38 6Q4 C30 F32 SING N N 39 6Q4 C30 F31 SING N N 40 6Q4 N25 C27 SING N N 41 6Q4 C29 C27 SING N N 42 6Q4 C27 C28 SING N N 43 6Q4 C10 H1 SING N N 44 6Q4 C13 H2 SING N N 45 6Q4 C20 H3 SING N N 46 6Q4 C20 H4 SING N N 47 6Q4 C21 H5 SING N N 48 6Q4 C21 H6 SING N N 49 6Q4 C22 H7 SING N N 50 6Q4 C22 H8 SING N N 51 6Q4 C28 H9 SING N N 52 6Q4 C28 H10 SING N N 53 6Q4 C28 H11 SING N N 54 6Q4 C1 H12 SING N N 55 6Q4 N7 H13 SING N N 56 6Q4 N8 H14 SING N N 57 6Q4 C11 H15 SING N N 58 6Q4 C14 H16 SING N N 59 6Q4 C18 H17 SING N N 60 6Q4 C18 H18 SING N N 61 6Q4 C18 H19 SING N N 62 6Q4 C19 H20 SING N N 63 6Q4 C23 H21 SING N N 64 6Q4 N25 H22 SING N N 65 6Q4 C27 H23 SING N N 66 6Q4 C29 H24 SING N N 67 6Q4 C29 H25 SING N N 68 6Q4 C29 H26 SING N N 69 6Q4 C34 H27 SING N N 70 6Q4 C35 H28 SING N N 71 6Q4 C35 H29 SING N N 72 6Q4 C36 H30 SING N N 73 6Q4 C36 H31 SING N N 74 6Q4 C38 H33 SING N N 75 6Q4 C38 H34 SING N N 76 6Q4 C39 H35 SING N N 77 6Q4 C39 H36 SING N N 78 6Q4 C40 H37 SING N N 79 6Q4 C40 H38 SING N N 80 6Q4 C40 H39 SING N N 81 # 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 6Q4 SMILES ACDLabs 12.01 "c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C" 6Q4 InChI InChI 1.03 "InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1" 6Q4 InChIKey InChI 1.03 JYFHHSWWLYUOIG-JTHBVZDNSA-N 6Q4 SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F" 6Q4 SMILES CACTVS 3.385 "CC(C)NC(=O)[CH]1CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F" 6Q4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F" 6Q4 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)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 6Q4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide" 6Q4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-~{N}-(1-methylpiperidin-4-yl)-4-[[4-[[(1~{R},2~{S})-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Q4 "Create component" 2016-05-20 RCSB 6Q4 "Initial release" 2016-08-17 RCSB #