data_JE1 # _chem_comp.id JE1 _chem_comp.name "2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 F3 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-02-08 _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 399.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JE1 _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 6MD7 _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 JE1 C1 C1 C 0 1 N N N 21.620 41.764 4.229 0.119 -0.478 1.111 C1 JE1 1 JE1 C2 C2 C 0 1 N N N 21.595 40.740 5.213 0.731 -1.089 -0.005 C2 JE1 2 JE1 C3 C3 C 0 1 N N N 22.661 39.835 5.160 -0.072 -1.578 -1.013 C3 JE1 3 JE1 O1 O1 O 0 1 N N N 20.589 42.617 4.154 0.794 -0.032 2.025 O1 JE1 4 JE1 C11 C4 C 0 1 N N N 28.310 43.011 3.671 -6.879 1.309 -0.885 C11 JE1 5 JE1 C12 C5 C 0 1 Y N N 18.777 40.558 5.676 3.005 0.456 -0.225 C12 JE1 6 JE1 C13 C6 C 0 1 Y N N 18.718 40.115 4.329 2.068 1.480 -0.353 C13 JE1 7 JE1 C14 C7 C 0 1 Y N N 17.487 40.061 3.645 2.525 2.784 -0.437 C14 JE1 8 JE1 C15 C8 C 0 1 Y N N 16.328 40.406 4.345 3.886 3.026 -0.390 C15 JE1 9 JE1 C16 C9 C 0 1 Y N N 17.538 40.884 6.309 4.356 0.780 -0.186 C16 JE1 10 JE1 C17 C10 C 0 1 N N N 17.423 41.297 7.779 5.382 -0.314 -0.042 C17 JE1 11 JE1 C10 C11 C 0 1 N N N 28.048 42.227 1.324 -6.694 -0.805 0.433 C10 JE1 12 JE1 C4 C12 C 0 1 N N N 23.546 40.954 3.344 -1.966 -0.887 0.115 C4 JE1 13 JE1 C5 C13 C 0 1 N N N 25.782 40.196 2.506 -4.165 -1.423 -0.873 C5 JE1 14 JE1 C6 C14 C 0 1 N N N 26.976 40.889 3.212 -5.112 -0.365 -1.449 C6 JE1 15 JE1 C7 C15 C 0 1 N N N 27.307 42.339 2.692 -5.908 0.276 -0.310 C7 JE1 16 JE1 C8 C16 C 0 1 N N N 25.992 43.166 2.503 -4.946 0.966 0.661 C8 JE1 17 JE1 C9 C17 C 0 1 N N N 24.873 42.394 1.761 -3.997 -0.076 1.260 C9 JE1 18 JE1 F1 F1 F 0 1 N N N 16.192 41.040 8.184 6.502 0.183 0.634 F1 JE1 19 JE1 F2 F2 F 0 1 N N N 18.245 40.567 8.539 4.832 -1.376 0.684 F2 JE1 20 JE1 F3 F3 F 0 1 N N N 17.640 42.607 7.999 5.765 -0.765 -1.310 F3 JE1 21 JE1 N1 N1 N 0 1 N N N 22.569 41.857 3.295 -1.228 -0.391 1.145 N1 JE1 22 JE1 N2 N2 N 0 1 N N N 23.640 39.975 4.248 -1.397 -1.467 -0.920 N2 JE1 23 JE1 N3 N3 N 0 1 N N N 24.640 41.125 2.493 -3.335 -0.798 0.166 N3 JE1 24 JE1 N4 N4 N 0 1 N N N 27.728 43.453 4.929 -7.644 1.923 0.208 N4 JE1 25 JE1 N5 N5 N 0 1 Y N N 16.352 40.812 5.634 4.748 2.036 -0.269 N5 JE1 26 JE1 S1 S1 S 0 1 N N N 20.359 40.698 6.479 2.485 -1.224 -0.107 S1 JE1 27 JE1 H2 H2 H 0 1 N N N 22.698 39.014 5.860 0.373 -2.049 -1.877 H2 JE1 28 JE1 H3 H3 H 0 1 N N N 29.106 42.286 3.898 -6.319 2.079 -1.415 H3 JE1 29 JE1 H4 H4 H 0 1 N N N 28.745 43.887 3.168 -7.564 0.817 -1.576 H4 JE1 30 JE1 H5 H5 H 0 1 N N N 19.625 39.817 3.824 1.010 1.261 -0.387 H5 JE1 31 JE1 H6 H6 H 0 1 N N N 17.441 39.761 2.608 1.828 3.602 -0.537 H6 JE1 32 JE1 H7 H7 H 0 1 N N N 15.377 40.346 3.837 4.248 4.042 -0.456 H7 JE1 33 JE1 H8 H8 H 0 1 N N N 28.973 41.646 1.454 -6.002 -1.541 0.843 H8 JE1 34 JE1 H9 H9 H 0 1 N N N 27.397 41.722 0.595 -7.261 -0.349 1.245 H9 JE1 35 JE1 H10 H10 H 0 1 N N N 28.296 43.234 0.958 -7.380 -1.296 -0.257 H10 JE1 36 JE1 H11 H11 H 0 1 N N N 25.509 39.281 3.052 -4.746 -2.235 -0.438 H11 JE1 37 JE1 H12 H12 H 0 1 N N N 26.061 39.938 1.474 -3.528 -1.814 -1.667 H12 JE1 38 JE1 H13 H13 H 0 1 N N N 26.746 40.956 4.285 -4.532 0.401 -1.964 H13 JE1 39 JE1 H14 H14 H 0 1 N N N 27.868 40.263 3.067 -5.798 -0.836 -2.153 H14 JE1 40 JE1 H15 H15 H 0 1 N N N 26.231 44.071 1.926 -4.368 1.719 0.126 H15 JE1 41 JE1 H16 H16 H 0 1 N N N 25.616 43.453 3.496 -5.515 1.442 1.459 H16 JE1 42 JE1 H17 H17 H 0 1 N N N 25.187 42.179 0.729 -3.249 0.422 1.876 H17 JE1 43 JE1 H18 H18 H 0 1 N N N 23.951 42.993 1.746 -4.565 -0.779 1.870 H18 JE1 44 JE1 H19 H19 H 0 1 N N N 28.437 43.871 5.496 -7.028 2.330 0.896 H19 JE1 45 JE1 H20 H20 H 0 1 N N N 27.009 44.124 4.746 -8.293 2.610 -0.146 H20 JE1 46 JE1 H1 H1 H 0 1 N N N 22.547 42.569 2.594 -1.668 0.033 1.898 H1 JE1 47 # 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 JE1 C10 C7 SING N N 1 JE1 C9 N3 SING N N 2 JE1 C9 C8 SING N N 3 JE1 N3 C5 SING N N 4 JE1 N3 C4 SING N N 5 JE1 C8 C7 SING N N 6 JE1 C5 C6 SING N N 7 JE1 C7 C6 SING N N 8 JE1 C7 C11 SING N N 9 JE1 N1 C4 SING N N 10 JE1 N1 C1 SING N N 11 JE1 C4 N2 DOUB N N 12 JE1 C14 C13 DOUB Y N 13 JE1 C14 C15 SING Y N 14 JE1 C11 N4 SING N N 15 JE1 O1 C1 DOUB N N 16 JE1 C1 C2 SING N N 17 JE1 N2 C3 SING N N 18 JE1 C13 C12 SING Y N 19 JE1 C15 N5 DOUB Y N 20 JE1 C3 C2 DOUB N N 21 JE1 C2 S1 SING N N 22 JE1 N5 C16 SING Y N 23 JE1 C12 C16 DOUB Y N 24 JE1 C12 S1 SING N N 25 JE1 C16 C17 SING N N 26 JE1 C17 F3 SING N N 27 JE1 C17 F1 SING N N 28 JE1 C17 F2 SING N N 29 JE1 C3 H2 SING N N 30 JE1 C11 H3 SING N N 31 JE1 C11 H4 SING N N 32 JE1 C13 H5 SING N N 33 JE1 C14 H6 SING N N 34 JE1 C15 H7 SING N N 35 JE1 C10 H8 SING N N 36 JE1 C10 H9 SING N N 37 JE1 C10 H10 SING N N 38 JE1 C5 H11 SING N N 39 JE1 C5 H12 SING N N 40 JE1 C6 H13 SING N N 41 JE1 C6 H14 SING N N 42 JE1 C8 H15 SING N N 43 JE1 C8 H16 SING N N 44 JE1 C9 H17 SING N N 45 JE1 C9 H18 SING N N 46 JE1 N4 H19 SING N N 47 JE1 N4 H20 SING N N 48 JE1 N1 H1 SING N N 49 # 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 JE1 SMILES ACDLabs 12.01 "C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O" JE1 InChI InChI 1.03 "InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)" JE1 InChIKey InChI 1.03 OWJVXNYVTUXGIY-UHFFFAOYSA-N JE1 SMILES_CANONICAL CACTVS 3.385 "CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2" JE1 SMILES CACTVS 3.385 "CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2" JE1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN" JE1 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN" # 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 JE1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one" JE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1~{H}-pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JE1 "Create component" 2018-09-05 RCSB JE1 "Modify value order" 2018-09-05 RCSB JE1 "Initial release" 2019-02-13 RCSB #