data_66X # _chem_comp.id 66X _chem_comp.name "N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 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 2016-02-09 _chem_comp.pdbx_modified_date 2016-04-15 _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 479.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 66X _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 5HVY _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 66X C14 C1 C 0 1 N N N -4.825 -24.374 151.754 4.532 -0.044 0.328 C14 66X 1 66X C5 C2 C 0 1 Y N N -8.281 -25.784 149.470 9.147 0.943 -0.108 C5 66X 2 66X C6 C3 C 0 1 Y N N -7.193 -25.482 150.276 7.864 1.454 -0.132 C6 66X 3 66X C11 C4 C 0 1 N N N -2.561 -24.779 151.127 3.600 1.604 -1.228 C11 66X 4 66X C7 C5 C 0 1 Y N N -5.967 -25.200 149.652 6.797 0.588 0.117 C7 66X 5 66X C10 C6 C 0 1 N N N -3.453 -24.882 149.871 5.149 1.633 -1.221 C10 66X 6 66X C12 C7 C 0 1 N N S -3.413 -23.862 152.045 3.275 0.278 -0.503 C12 66X 7 66X N2 N1 N 0 1 N N N -6.836 -25.544 146.198 8.524 -2.485 0.630 N2 66X 8 66X C3 C8 C 0 1 Y N N -6.961 -25.526 147.581 8.295 -1.145 0.371 C3 66X 9 66X C1 C9 C 0 1 N N N -5.561 -25.205 145.544 9.895 -3.003 0.650 C1 66X 10 66X N4 N2 N 0 1 Y N N -8.137 -25.800 148.144 9.326 -0.346 0.144 N4 66X 11 66X N8 N3 N 0 1 Y N N -5.901 -25.229 148.324 7.050 -0.692 0.368 N8 66X 12 66X N9 N4 N 0 1 N N N -4.835 -24.862 150.374 5.494 1.057 0.104 N9 66X 13 66X N15 N5 N 0 1 N N N -3.099 -24.058 153.468 2.115 0.450 0.376 N15 66X 14 66X C16 C10 C 0 1 N N N -3.473 -23.130 154.378 0.873 0.237 -0.100 C16 66X 15 66X O17 O1 O 0 1 N N N -4.410 -22.387 154.109 0.714 -0.098 -1.258 O17 66X 16 66X N18 N6 N 0 1 N N N -2.797 -23.062 155.564 -0.194 0.394 0.708 N18 66X 17 66X C19 C11 C 0 1 Y N N -3.047 -22.111 156.582 -1.489 0.271 0.190 C19 66X 18 66X C20 C12 C 0 1 Y N N -1.935 -21.663 157.299 -1.753 -0.655 -0.810 C20 66X 19 66X C21 C13 C 0 1 Y N N -2.064 -20.710 158.293 -3.031 -0.774 -1.319 C21 66X 20 66X C22 C14 C 0 1 Y N N -3.314 -20.171 158.622 -4.048 0.028 -0.833 C22 66X 21 66X C23 C15 C 0 1 N N N -3.417 -19.123 159.724 -5.442 -0.105 -1.391 C23 66X 22 66X N24 N7 N 0 1 N N N -2.248 -19.065 160.609 -6.291 -0.811 -0.423 N24 66X 23 66X C25 C16 C 0 1 N N N -2.095 -17.721 161.205 -7.714 -0.643 -0.750 C25 66X 24 66X C26 C17 C 0 1 N N N -0.909 -17.693 162.180 -8.563 -1.343 0.315 C26 66X 25 66X O27 O2 O 0 1 N N N -1.035 -18.772 163.115 -8.184 -2.720 0.390 O27 66X 26 66X C28 C18 C 0 1 N N N -1.053 -20.057 162.486 -6.804 -2.920 0.707 C28 66X 27 66X C29 C19 C 0 1 N N N -2.314 -20.134 161.625 -5.938 -2.236 -0.353 C29 66X 28 66X C30 C20 C 0 1 Y N N -4.448 -20.608 157.904 -3.788 0.950 0.163 C30 66X 29 66X C31 C21 C 0 1 Y N N -4.301 -21.568 156.895 -2.513 1.071 0.680 C31 66X 30 66X C32 C22 C 0 1 N N N -5.831 -20.051 158.196 -4.899 1.822 0.690 C32 66X 31 66X F33 F1 F 0 1 N N N -6.805 -20.552 157.332 -5.497 2.508 -0.373 F33 66X 32 66X F34 F2 F 0 1 N N N -5.761 -18.666 158.021 -5.856 1.025 1.327 F34 66X 33 66X F35 F3 F 0 1 N N N -6.249 -20.339 159.499 -4.376 2.743 1.604 F35 66X 34 66X H1 H1 H 0 1 N N N -5.553 -23.557 151.870 4.273 -0.102 1.385 H1 66X 35 66X H2 H2 H 0 1 N N N -5.079 -25.192 152.444 4.962 -0.989 -0.002 H2 66X 36 66X H3 H3 H 0 1 N N N -9.240 -26.005 149.914 9.994 1.586 -0.296 H3 66X 37 66X H4 H4 H 0 1 N N N -7.286 -25.464 151.352 7.690 2.500 -0.338 H4 66X 38 66X H5 H5 H 0 1 N N N -2.399 -25.766 151.585 3.196 2.454 -0.678 H5 66X 39 66X H6 H6 H 0 1 N N N -1.589 -24.320 150.892 3.216 1.589 -2.248 H6 66X 40 66X H7 H7 H 0 1 N N N -3.253 -25.820 149.332 5.549 1.015 -2.025 H7 66X 41 66X H8 H8 H 0 1 N N N -3.275 -24.028 149.201 5.515 2.656 -1.303 H8 66X 42 66X H9 H9 H 0 1 N N N -3.308 -22.809 151.745 3.088 -0.514 -1.228 H9 66X 43 66X H10 H10 H 0 1 N N N -7.516 -24.902 145.843 7.778 -3.082 0.798 H10 66X 44 66X H11 H11 H 0 1 N N N -5.677 -25.280 144.453 9.876 -4.071 0.869 H11 66X 45 66X H12 H12 H 0 1 N N N -5.273 -24.178 145.812 10.359 -2.840 -0.322 H12 66X 46 66X H13 H13 H 0 1 N N N -4.780 -25.904 145.879 10.468 -2.485 1.419 H13 66X 47 66X H14 H14 H 0 1 N N N -2.609 -24.878 153.763 2.242 0.716 1.300 H14 66X 48 66X H15 H15 H 0 1 N N N -2.073 -23.733 155.724 -0.065 0.593 1.649 H15 66X 49 66X H16 H16 H 0 1 N N N -0.959 -22.067 157.074 -0.959 -1.281 -1.191 H16 66X 50 66X H17 H17 H 0 1 N N N -1.185 -20.376 158.825 -3.237 -1.494 -2.097 H17 66X 51 66X H18 H18 H 0 1 N N N -3.542 -18.137 159.252 -5.853 0.887 -1.580 H18 66X 52 66X H19 H19 H 0 1 N N N -4.302 -19.351 160.336 -5.408 -0.668 -2.323 H19 66X 53 66X H21 H21 H 0 1 N N N -1.921 -16.988 160.403 -7.960 0.419 -0.771 H21 66X 54 66X H22 H22 H 0 1 N N N -3.015 -17.460 161.748 -7.918 -1.084 -1.726 H22 66X 55 66X H23 H23 H 0 1 N N N 0.030 -17.802 161.618 -8.400 -0.867 1.282 H23 66X 56 66X H24 H24 H 0 1 N N N -0.903 -16.736 162.723 -9.617 -1.270 0.046 H24 66X 57 66X H25 H25 H 0 1 N N N -1.072 -20.848 163.250 -6.589 -2.490 1.686 H25 66X 58 66X H26 H26 H 0 1 N N N -0.160 -20.178 161.855 -6.586 -3.988 0.724 H26 66X 59 66X H27 H27 H 0 1 N N N -3.204 -19.993 162.256 -6.113 -2.703 -1.323 H27 66X 60 66X H28 H28 H 0 1 N N N -2.367 -21.115 161.130 -4.886 -2.338 -0.085 H28 66X 61 66X H29 H29 H 0 1 N N N -5.172 -21.897 156.347 -2.312 1.789 1.461 H29 66X 62 # 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 66X C1 N2 SING N N 1 66X N2 C3 SING N N 2 66X C3 N4 DOUB Y N 3 66X C3 N8 SING Y N 4 66X N4 C5 SING Y N 5 66X N8 C7 DOUB Y N 6 66X C5 C6 DOUB Y N 7 66X C7 C6 SING Y N 8 66X C7 N9 SING N N 9 66X C10 N9 SING N N 10 66X C10 C11 SING N N 11 66X N9 C14 SING N N 12 66X C11 C12 SING N N 13 66X C14 C12 SING N N 14 66X C12 N15 SING N N 15 66X N15 C16 SING N N 16 66X O17 C16 DOUB N N 17 66X C16 N18 SING N N 18 66X N18 C19 SING N N 19 66X C19 C31 DOUB Y N 20 66X C19 C20 SING Y N 21 66X C31 C30 SING Y N 22 66X C20 C21 DOUB Y N 23 66X F33 C32 SING N N 24 66X C30 C32 SING N N 25 66X C30 C22 DOUB Y N 26 66X F34 C32 SING N N 27 66X C32 F35 SING N N 28 66X C21 C22 SING Y N 29 66X C22 C23 SING N N 30 66X C23 N24 SING N N 31 66X N24 C25 SING N N 32 66X N24 C29 SING N N 33 66X C25 C26 SING N N 34 66X C29 C28 SING N N 35 66X C26 O27 SING N N 36 66X C28 O27 SING N N 37 66X C14 H1 SING N N 38 66X C14 H2 SING N N 39 66X C5 H3 SING N N 40 66X C6 H4 SING N N 41 66X C11 H5 SING N N 42 66X C11 H6 SING N N 43 66X C10 H7 SING N N 44 66X C10 H8 SING N N 45 66X C12 H9 SING N N 46 66X N2 H10 SING N N 47 66X C1 H11 SING N N 48 66X C1 H12 SING N N 49 66X C1 H13 SING N N 50 66X N15 H14 SING N N 51 66X N18 H15 SING N N 52 66X C20 H16 SING N N 53 66X C21 H17 SING N N 54 66X C23 H18 SING N N 55 66X C23 H19 SING N N 56 66X C25 H21 SING N N 57 66X C25 H22 SING N N 58 66X C26 H23 SING N N 59 66X C26 H24 SING N N 60 66X C28 H25 SING N N 61 66X C28 H26 SING N N 62 66X C29 H27 SING N N 63 66X C29 H28 SING N N 64 66X C31 H29 SING N N 65 # 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 66X SMILES ACDLabs 12.01 "C1C(CCN1c2ccnc(NC)n2)NC(Nc3cc(c(cc3)CN4CCOCC4)C(F)(F)F)=O" 66X InChI InChI 1.03 "InChI=1S/C22H28F3N7O2/c1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1" 66X InChIKey InChI 1.03 LVIYMOOJJGCMCP-KRWDZBQOSA-N 66X SMILES_CANONICAL CACTVS 3.385 "CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C(F)(F)F" 66X SMILES CACTVS 3.385 "CNc1nccc(n1)N2CC[CH](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C(F)(F)F" 66X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCOCC4" 66X SMILES "OpenEye OEToolkits" 2.0.4 "CNc1nccc(n1)N2CCC(C2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCOCC4" # 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 66X "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea" 66X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[(3~{S})-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 66X "Create component" 2016-02-09 RCSB 66X "Initial release" 2016-04-20 RCSB #