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 
# 
