data_CJT
# 
_chem_comp.id                                    CJT 
_chem_comp.name                                  "4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-28 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        384.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CJT 
_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        6F3D 
_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 
CJT C1  C1  C 0 1 N N N 20.351 43.008 12.805 -4.408 1.438  -0.100 C1  CJT 1  
CJT C2  C2  C 0 1 N N N 20.834 44.438 12.508 -4.277 0.105  -0.840 C2  CJT 2  
CJT C3  C3  C 0 1 N N N 22.305 44.490 12.060 -2.800 -0.282 -0.935 C3  CJT 3  
CJT C7  C4  C 0 1 Y N N 24.402 43.283 9.224  -0.444 -2.120 0.247  C7  CJT 4  
CJT C8  C5  C 0 1 Y N N 23.891 42.879 7.034  -1.019 -4.354 0.179  C8  CJT 5  
CJT C9  C6  C 0 1 Y N N 26.077 42.873 7.569  1.210  -3.852 -0.087 C9  CJT 6  
CJT C10 C7  C 0 1 Y N N 25.812 43.189 8.926  0.896  -2.487 0.046  C10 CJT 7  
CJT C11 C8  C 0 1 Y N N 27.099 43.219 9.581  2.161  -1.763 -0.073 C11 CJT 8  
CJT C12 C9  C 0 1 Y N N 28.031 43.011 8.607  3.119  -2.685 -0.260 C12 CJT 9  
CJT C13 C10 C 0 1 N N N 27.366 43.539 11.027 2.352  -0.270 0.001  C13 CJT 10 
CJT C14 C11 C 0 1 N N N 27.333 45.063 11.273 2.837  0.249  -1.354 C14 CJT 11 
CJT C15 C12 C 0 1 N N N 27.633 45.403 12.741 3.032  1.765  -1.279 C15 CJT 12 
CJT C16 C13 C 0 1 N N N 28.993 44.828 13.162 4.071  2.093  -0.206 C16 CJT 13 
CJT C19 C14 C 0 1 N N N 29.346 45.196 14.595 4.262  3.586  -0.132 C19 CJT 14 
CJT C20 C15 C 0 1 N N N 17.915 43.553 12.319 -5.991 3.087  0.697  C20 CJT 15 
CJT O   O1  O 0 1 N N N 28.469 45.474 15.419 3.630  4.316  -0.866 O   CJT 16 
CJT N5  N1  N 0 1 N N N 30.641 45.187 14.892 5.137  4.111  0.749  N5  CJT 17 
CJT C17 C16 C 0 1 N N N 28.985 43.307 12.965 3.586  1.574  1.149  C17 CJT 18 
CJT C18 C17 C 0 1 N N N 28.717 42.962 11.501 3.392  0.058  1.074  C18 CJT 19 
CJT N4  N2  N 0 1 Y N N 27.425 42.750 7.409  2.563  -3.938 -0.271 N4  CJT 20 
CJT N3  N3  N 0 1 Y N N 25.146 42.756 6.598  0.222  -4.742 -0.016 N3  CJT 21 
CJT N2  N4  N 0 1 Y N N 23.465 43.159 8.268  -1.358 -3.084 0.308  N2  CJT 22 
CJT N1  N5  N 0 1 N N N 23.969 43.537 10.483 -0.803 -0.792 0.382  N1  CJT 23 
CJT C4  C18 C 0 1 N N N 22.571 43.525 10.915 -2.217 -0.421 0.473  C4  CJT 24 
CJT C5  C19 C 0 1 N N N 22.158 42.111 11.303 -2.349 0.912  1.213  C5  CJT 25 
CJT C6  C20 C 0 1 N N N 20.678 42.033 11.672 -3.826 1.299  1.308  C6  CJT 26 
CJT N   N6  N 0 1 N N N 18.865 42.853 13.197 -5.826 1.809  -0.009 N   CJT 27 
CJT C   C21 C 0 1 N N N 18.592 43.121 14.603 -6.444 1.860  -1.341 C   CJT 28 
CJT H1  H1  H 0 1 N N N 20.930 42.668 13.676 -3.864 2.210  -0.644 H1  CJT 29 
CJT H2  H2  H 0 1 N N N 20.723 45.043 13.420 -4.821 -0.668 -0.296 H2  CJT 30 
CJT H3  H3  H 0 1 N N N 20.208 44.861 11.709 -4.692 0.204  -1.843 H3  CJT 31 
CJT H4  H4  H 0 1 N N N 22.948 44.221 12.911 -2.706 -1.232 -1.462 H4  CJT 32 
CJT H5  H5  H 0 1 N N N 22.542 45.512 11.729 -2.256 0.490  -1.478 H5  CJT 33 
CJT H6  H6  H 0 1 N N N 23.120 42.733 6.292  -1.794 -5.105 0.236  H6  CJT 34 
CJT H7  H7  H 0 1 N N N 29.099 43.047 8.761  4.171  -2.472 -0.385 H7  CJT 35 
CJT H8  H8  H 0 1 N N N 26.572 43.082 11.635 1.405  0.205  0.255  H8  CJT 36 
CJT H9  H9  H 0 1 N N N 28.087 45.545 10.633 3.784  -0.227 -1.608 H9  CJT 37 
CJT H10 H10 H 0 1 N N N 26.334 45.445 11.014 2.097  0.015  -2.119 H10 CJT 38 
CJT H11 H11 H 0 1 N N N 27.649 46.496 12.863 3.377  2.135  -2.245 H11 CJT 39 
CJT H12 H12 H 0 1 N N N 26.846 44.975 13.379 2.084  2.241  -1.026 H12 CJT 40 
CJT H13 H13 H 0 1 N N N 29.761 45.253 12.499 5.018  1.618  -0.460 H13 CJT 41 
CJT H14 H14 H 0 1 N N N 16.889 43.383 12.678 -5.459 3.871  0.159  H14 CJT 42 
CJT H15 H15 H 0 1 N N N 18.133 44.631 12.329 -7.051 3.339  0.750  H15 CJT 43 
CJT H16 H16 H 0 1 N N N 18.012 43.168 11.293 -5.588 3.000  1.706  H16 CJT 44 
CJT H17 H17 H 0 1 N N N 30.943 45.412 15.818 5.643  3.528  1.336  H17 CJT 45 
CJT H18 H18 H 0 1 N N N 31.314 44.955 14.189 5.260  5.072  0.797  H18 CJT 46 
CJT H19 H19 H 0 1 N N N 28.197 42.864 13.592 4.327  1.808  1.914  H19 CJT 47 
CJT H20 H20 H 0 1 N N N 29.962 42.898 13.261 2.639  2.050  1.403  H20 CJT 48 
CJT H21 H21 H 0 1 N N N 28.699 41.868 11.388 3.047  -0.312 2.040  H21 CJT 49 
CJT H22 H22 H 0 1 N N N 29.523 43.381 10.881 4.339  -0.417 0.821  H22 CJT 50 
CJT H23 H23 H 0 1 N N N 27.892 42.509 6.558  3.056  -4.765 -0.390 H23 CJT 51 
CJT H24 H24 H 0 1 N N N 24.432 42.866 11.063 -0.118 -0.105 0.417  H24 CJT 52 
CJT H25 H25 H 0 1 N N N 21.943 43.834 10.066 -2.761 -1.193 1.017  H25 CJT 53 
CJT H26 H26 H 0 1 N N N 22.349 41.439 10.454 -1.934 0.813  2.216  H26 CJT 54 
CJT H27 H27 H 0 1 N N N 22.758 41.789 12.167 -1.805 1.684  0.669  H27 CJT 55 
CJT H28 H28 H 0 1 N N N 20.072 42.288 10.790 -3.919 2.249  1.835  H28 CJT 56 
CJT H29 H29 H 0 1 N N N 20.440 41.009 11.997 -4.370 0.527  1.852  H29 CJT 57 
CJT H31 H31 H 0 1 N N N 19.320 42.583 15.228 -6.369 0.881  -1.814 H31 CJT 58 
CJT H32 H32 H 0 1 N N N 18.674 44.201 14.793 -7.494 2.138  -1.244 H32 CJT 59 
CJT H33 H33 H 0 1 N N N 17.575 42.782 14.850 -5.927 2.600  -1.953 H33 CJT 60 
# 
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 
CJT N3  C8  DOUB Y N 1  
CJT N3  C9  SING Y N 2  
CJT C8  N2  SING Y N 3  
CJT N4  C9  SING Y N 4  
CJT N4  C12 SING Y N 5  
CJT C9  C10 DOUB Y N 6  
CJT N2  C7  DOUB Y N 7  
CJT C12 C11 DOUB Y N 8  
CJT C10 C7  SING Y N 9  
CJT C10 C11 SING Y N 10 
CJT C7  N1  SING N N 11 
CJT C11 C13 SING N N 12 
CJT N1  C4  SING N N 13 
CJT C4  C5  SING N N 14 
CJT C4  C3  SING N N 15 
CJT C13 C14 SING N N 16 
CJT C13 C18 SING N N 17 
CJT C14 C15 SING N N 18 
CJT C5  C6  SING N N 19 
CJT C18 C17 SING N N 20 
CJT C6  C1  SING N N 21 
CJT C3  C2  SING N N 22 
CJT C20 N   SING N N 23 
CJT C2  C1  SING N N 24 
CJT C15 C16 SING N N 25 
CJT C1  N   SING N N 26 
CJT C17 C16 SING N N 27 
CJT C16 C19 SING N N 28 
CJT N   C   SING N N 29 
CJT C19 N5  SING N N 30 
CJT C19 O   DOUB N N 31 
CJT C1  H1  SING N N 32 
CJT C2  H2  SING N N 33 
CJT C2  H3  SING N N 34 
CJT C3  H4  SING N N 35 
CJT C3  H5  SING N N 36 
CJT C8  H6  SING N N 37 
CJT C12 H7  SING N N 38 
CJT C13 H8  SING N N 39 
CJT C14 H9  SING N N 40 
CJT C14 H10 SING N N 41 
CJT C15 H11 SING N N 42 
CJT C15 H12 SING N N 43 
CJT C16 H13 SING N N 44 
CJT C20 H14 SING N N 45 
CJT C20 H15 SING N N 46 
CJT C20 H16 SING N N 47 
CJT N5  H17 SING N N 48 
CJT N5  H18 SING N N 49 
CJT C17 H19 SING N N 50 
CJT C17 H20 SING N N 51 
CJT C18 H21 SING N N 52 
CJT C18 H22 SING N N 53 
CJT N4  H23 SING N N 54 
CJT N1  H24 SING N N 55 
CJT C4  H25 SING N N 56 
CJT C5  H26 SING N N 57 
CJT C5  H27 SING N N 58 
CJT C6  H28 SING N N 59 
CJT C6  H29 SING N N 60 
CJT C   H31 SING N N 61 
CJT C   H32 SING N N 62 
CJT C   H33 SING N N 63 
# 
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 
CJT InChI            InChI                1.03  "InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-" 
CJT InChIKey         InChI                1.03  APLFXDJBXZUPOM-BIAGXBKMSA-N                                                                                                                                                   
CJT SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23"                                                                                                        
CJT SMILES           CACTVS               3.385 "CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23"                                                                                                              
CJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N"                                                                                                                          
CJT SMILES           "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)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 
CJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CJT "Create component" 2017-11-28 EBI  
CJT "Initial release"  2018-05-23 RCSB 
# 
