data_JJX
# 
_chem_comp.id                                    JJX 
_chem_comp.name                                  "(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-17 
_chem_comp.pdbx_modified_date                    2015-08-14 
_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                        550.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJX 
_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        5A0B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
JJX C33  C33  C 0 1 N N N -5.614  -1.869 26.052 -3.369 -2.716 1.954  C33  JJX 1  
JJX C34  C34  C 0 1 N N N -5.762  -0.878 27.220 -3.725 -4.034 1.258  C34  JJX 2  
JJX N35  N35  N 0 1 N N N -4.755  0.192  27.019 -4.817 -3.801 0.303  N35  JJX 3  
JJX C38  C38  C 0 1 N N N -4.593  0.942  28.319 -5.303 -5.067 -0.260 C38  JJX 4  
JJX C40  C40  C 0 1 N N N -5.756  1.906  28.660 -6.517 -4.797 -1.151 C40  JJX 5  
JJX C39  C39  C 0 1 N N N -3.249  1.682  28.335 -4.194 -5.715 -1.091 C39  JJX 6  
JJX C36  C36  C 0 1 N N N -5.069  0.973  25.766 -4.405 -2.875 -0.761 C36  JJX 7  
JJX C37  C37  C 0 1 N N N -4.964  0.022  24.511 -4.078 -1.510 -0.148 C37  JJX 8  
JJX N31  N31  N 0 1 N N N -5.802  -1.182 24.731 -3.089 -1.704 0.924  N31  JJX 9  
JJX C30  C30  C 0 1 N N N -6.707  -1.630 23.831 -1.957 -0.974 0.961  C30  JJX 10 
JJX O32  O32  O 0 1 N N N -6.823  -1.003 22.767 -1.153 -1.147 1.852  O32  JJX 11 
JJX C29  C29  C 0 1 N N N -7.604  -2.909 24.109 -1.690 0.057  -0.105 C29  JJX 12 
JJX N12  N12  N 0 1 N N N -8.553  -3.032 22.960 -0.405 0.710  0.158  N12  JJX 13 
JJX C11  C11  C 0 1 N N N -8.333  -4.066 22.032 0.738  0.216  -0.359 C11  JJX 14 
JJX O21  O21  O 0 1 N N N -7.410  -4.850 22.269 0.687  -0.783 -1.049 O21  JJX 15 
JJX C7   C7   C 0 1 N N R -9.686  -2.106 22.844 -0.332 1.924  0.988  C7   JJX 16 
JJX C3   C3   C 0 1 Y N N -10.650 -2.611 23.986 -1.206 2.974  0.352  C3   JJX 17 
JJX C2   C2   C 0 1 Y N N -11.236 -1.693 24.870 -1.986 3.795  1.148  C2   JJX 18 
JJX C1   C1   C 0 1 Y N N -12.049 -2.105 25.954 -2.789 4.758  0.572  C1   JJX 19 
JJX C6   C6   C 0 1 Y N N -12.292 -3.454 26.148 -2.813 4.904  -0.816 C6   JJX 20 
JJX C19  C19  C 0 1 N N N -13.119 -3.840 27.250 -3.643 5.902  -1.420 C19  JJX 21 
JJX N20  N20  N 0 1 N N N -13.775 -4.154 28.124 -4.302 6.693  -1.900 N20  JJX 22 
JJX C5   C5   C 0 1 Y N N -11.743 -4.417 25.266 -2.023 4.072  -1.613 C5   JJX 23 
JJX C4   C4   C 0 1 Y N N -10.923 -3.978 24.208 -1.221 3.116  -1.024 C4   JJX 24 
JJX C8   C8   C 0 1 N N N -10.344 -2.144 21.493 1.041  2.528  1.204  C8   JJX 25 
JJX C27  C27  C 0 1 N N N -11.370 -1.191 21.242 1.213  3.708  1.997  C27  JJX 26 
JJX N28  N28  N 0 1 N N N -12.202 -0.433 21.031 1.349  4.645  2.625  N28  JJX 27 
JJX C9   C9   C 0 1 N N N -10.111 -3.221 20.631 2.094  1.917  0.627  C9   JJX 28 
JJX C22  C22  C 0 1 N N N -10.907 -3.330 19.343 3.477  2.485  0.817  C22  JJX 29 
JJX N10  N10  N 0 1 N N N -9.084  -4.171 20.887 1.927  0.790  -0.137 N10  JJX 30 
JJX C13  C13  C 0 1 Y N N -8.926  -5.290 20.028 3.062  0.207  -0.714 C13  JJX 31 
JJX C18  C18  C 0 1 Y N N -9.714  -6.440 20.320 3.762  -0.779 -0.031 C18  JJX 32 
JJX C14  C14  C 0 1 Y N N -8.068  -5.308 18.928 3.486  0.610  -1.974 C14  JJX 33 
JJX C15  C15  C 0 1 Y N N -8.002  -6.481 18.140 4.606  0.033  -2.541 C15  JJX 34 
JJX C16  C16  C 0 1 Y N N -8.764  -7.607 18.460 5.303  -0.945 -1.856 C16  JJX 35 
JJX C17  C17  C 0 1 Y N N -9.643  -7.598 19.527 4.880  -1.352 -0.604 C17  JJX 36 
JJX C23  C23  C 0 1 N N N -10.419 -8.906 19.871 5.641  -2.421 0.137  C23  JJX 37 
JJX F25  F25  F 0 1 N N N -10.701 -9.629 18.759 5.117  -3.677 -0.190 F25  JJX 38 
JJX F26  F26  F 0 1 N N N -11.484 -8.654 20.646 6.991  -2.370 -0.226 F26  JJX 39 
JJX F24  F24  F 0 1 N N N -9.613  -9.618 20.642 5.520  -2.210 1.515  F24  JJX 40 
JJX H331 H331 H 0 0 N N N -4.609  -2.315 26.085 -4.207 -2.389 2.570  H331 JJX 41 
JJX H332 H332 H 0 0 N N N -6.370  -2.661 26.155 -2.487 -2.857 2.578  H332 JJX 42 
JJX H341 H341 H 0 0 N N N -6.774  -0.447 27.222 -2.851 -4.411 0.726  H341 JJX 43 
JJX H342 H342 H 0 0 N N N -5.580  -1.392 28.175 -4.042 -4.764 2.002  H342 JJX 44 
JJX H38  H38  H 0 1 N N N -4.556  0.193  29.124 -5.589 -5.738 0.550  H38  JJX 45 
JJX H361 H361 H 0 0 N N N -6.089  1.379  25.833 -3.522 -3.269 -1.265 H361 JJX 46 
JJX H362 H362 H 0 0 N N N -4.351  1.800  25.660 -5.216 -2.766 -1.481 H362 JJX 47 
JJX H401 H401 H 0 0 N N N -5.551  2.404  29.619 -6.878 -5.736 -1.568 H401 JJX 48 
JJX H402 H402 H 0 0 N N N -5.850  2.662  27.867 -7.307 -4.335 -0.558 H402 JJX 49 
JJX H403 H403 H 0 0 N N N -6.694  1.336  28.737 -6.231 -4.125 -1.961 H403 JJX 50 
JJX H391 H391 H 0 0 N N N -3.140  2.225  29.285 -3.330 -5.908 -0.456 H391 JJX 51 
JJX H392 H392 H 0 0 N N N -2.429  0.956  28.232 -4.556 -6.655 -1.509 H392 JJX 52 
JJX H393 H393 H 0 0 N N N -3.214  2.396  27.499 -3.908 -5.044 -1.901 H393 JJX 53 
JJX H371 H371 H 0 0 N N N -5.317  0.556  23.616 -3.663 -0.854 -0.914 H371 JJX 54 
JJX H372 H372 H 0 0 N N N -3.916  -0.282 24.368 -4.984 -1.067 0.266  H372 JJX 55 
JJX H291 H291 H 0 0 N N N -6.972  -3.807 24.176 -1.658 -0.428 -1.080 H291 JJX 56 
JJX H292 H292 H 0 0 N N N -8.162  -2.783 25.049 -2.484 0.803  -0.096 H292 JJX 57 
JJX H7   H7   H 0 1 N N N -9.367  -1.079 23.076 -0.752 1.688  1.965  H7   JJX 58 
JJX H2   H2   H 0 1 N N N -11.062 -0.638 24.719 -1.966 3.681  2.221  H2   JJX 59 
JJX H4   H4   H 0 1 N N N -10.489 -4.712 23.545 -0.607 2.475  -1.639 H4   JJX 60 
JJX H1   H1   H 0 1 N N N -12.476 -1.373 26.624 -3.397 5.398  1.194  H1   JJX 61 
JJX H5   H5   H 0 1 N N N -11.949 -5.468 25.402 -2.037 4.180  -2.688 H5   JJX 62 
JJX H221 H221 H 0 0 N N N -10.595 -4.231 18.794 3.433  3.322  1.515  H221 JJX 63 
JJX H222 H222 H 0 0 N N N -11.979 -3.398 19.579 4.135  1.713  1.217  H222 JJX 64 
JJX H223 H223 H 0 0 N N N -10.724 -2.440 18.723 3.863  2.831  -0.142 H223 JJX 65 
JJX H18  H18  H 0 1 N N N -10.381 -6.422 21.169 3.432  -1.097 0.947  H18  JJX 66 
JJX H14  H14  H 0 1 N N N -7.467  -4.445 18.683 2.941  1.373  -2.509 H14  JJX 67 
JJX H15  H15  H 0 1 N N N -7.352  -6.506 17.278 4.936  0.346  -3.520 H15  JJX 68 
JJX H16  H16  H 0 1 N N N -8.665  -8.501 17.863 6.178  -1.395 -2.302 H16  JJX 69 
# 
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 
JJX C33 C34  SING N N 1  
JJX C33 N31  SING N N 2  
JJX C34 N35  SING N N 3  
JJX N35 C38  SING N N 4  
JJX N35 C36  SING N N 5  
JJX C38 C40  SING N N 6  
JJX C38 C39  SING N N 7  
JJX C36 C37  SING N N 8  
JJX C37 N31  SING N N 9  
JJX N31 C30  SING N N 10 
JJX C30 O32  DOUB N N 11 
JJX C30 C29  SING N N 12 
JJX C29 N12  SING N N 13 
JJX N12 C11  SING N N 14 
JJX N12 C7   SING N N 15 
JJX C11 O21  DOUB N N 16 
JJX C11 N10  SING N N 17 
JJX C7  C3   SING N N 18 
JJX C7  C8   SING N N 19 
JJX C3  C2   SING Y N 20 
JJX C3  C4   DOUB Y N 21 
JJX C2  C1   DOUB Y N 22 
JJX C1  C6   SING Y N 23 
JJX C6  C19  SING N N 24 
JJX C6  C5   DOUB Y N 25 
JJX C19 N20  TRIP N N 26 
JJX C5  C4   SING Y N 27 
JJX C8  C27  SING N N 28 
JJX C8  C9   DOUB N N 29 
JJX C27 N28  TRIP N N 30 
JJX C9  C22  SING N N 31 
JJX C9  N10  SING N N 32 
JJX N10 C13  SING N N 33 
JJX C13 C18  SING Y N 34 
JJX C13 C14  DOUB Y N 35 
JJX C18 C17  DOUB Y N 36 
JJX C14 C15  SING Y N 37 
JJX C15 C16  DOUB Y N 38 
JJX C16 C17  SING Y N 39 
JJX C17 C23  SING N N 40 
JJX C23 F25  SING N N 41 
JJX C23 F26  SING N N 42 
JJX C23 F24  SING N N 43 
JJX C33 H331 SING N N 44 
JJX C33 H332 SING N N 45 
JJX C34 H341 SING N N 46 
JJX C34 H342 SING N N 47 
JJX C38 H38  SING N N 48 
JJX C36 H361 SING N N 49 
JJX C36 H362 SING N N 50 
JJX C40 H401 SING N N 51 
JJX C40 H402 SING N N 52 
JJX C40 H403 SING N N 53 
JJX C39 H391 SING N N 54 
JJX C39 H392 SING N N 55 
JJX C39 H393 SING N N 56 
JJX C37 H371 SING N N 57 
JJX C37 H372 SING N N 58 
JJX C29 H291 SING N N 59 
JJX C29 H292 SING N N 60 
JJX C7  H7   SING N N 61 
JJX C2  H2   SING N N 62 
JJX C4  H4   SING N N 63 
JJX C1  H1   SING N N 64 
JJX C5  H5   SING N N 65 
JJX C22 H221 SING N N 66 
JJX C22 H222 SING N N 67 
JJX C22 H223 SING N N 68 
JJX C18 H18  SING N N 69 
JJX C14 H14  SING N N 70 
JJX C15 H15  SING N N 71 
JJX C16 H16  SING N N 72 
# 
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 
JJX InChI            InChI                1.03  "InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1" 
JJX InChIKey         InChI                1.03  MJSBQGLWAKMDDF-HHHXNRCGSA-N                                                                                                                                                                     
JJX SMILES_CANONICAL CACTVS               3.385 "CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N"                                                                                                               
JJX SMILES           CACTVS               3.385 "CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N"                                                                                                                
JJX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N"                                                                                                               
JJX SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N"                                                                                                                   
# 
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 
JJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJX "Create component" 2015-04-17 EBI  
JJX "Initial release"  2015-08-19 RCSB 
# 
