data_15T
# 
_chem_comp.id                                    15T 
_chem_comp.name                                  "3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-14 
_chem_comp.pdbx_modified_date                    2013-05-17 
_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                        337.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15T 
_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        4IVD 
_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 
15T C1  C1  C 0 1 N N N 10.936 57.174 -1.844 2.193  -3.759 -1.401 C1  15T 1  
15T C2  C2  C 0 1 N N R 9.970  56.584 -0.815 2.071  -3.191 0.014  C2  15T 2  
15T O4  O4  O 0 1 N N N 10.613 56.293 0.445  3.059  -3.790 0.855  O4  15T 3  
15T C5  C5  C 0 1 Y N N 8.845  57.549 -0.542 2.280  -1.699 -0.024 C5  15T 4  
15T N6  N6  N 0 1 Y N N 7.675  57.244 0.090  1.288  -0.769 0.054  N6  15T 5  
15T C7  C7  C 0 1 Y N N 6.930  58.418 0.148  1.879  0.467  -0.015 C7  15T 6  
15T C8  C8  C 0 1 Y N N 7.724  59.394 -0.485 3.259  0.236  -0.135 C8  15T 7  
15T N9  N9  N 0 1 Y N N 8.866  58.791 -0.872 3.435  -1.110 -0.129 N9  15T 8  
15T C10 C10 C 0 1 Y N N 7.264  60.706 -0.608 4.122  1.334  -0.226 C10 15T 9  
15T N11 N11 N 0 1 Y N N 6.089  61.069 -0.147 3.662  2.563  -0.200 N11 15T 10 
15T C12 C12 C 0 1 Y N N 5.282  60.198 0.453  2.364  2.836  -0.087 C12 15T 11 
15T C13 C13 C 0 1 Y N N 5.668  58.847 0.628  1.428  1.794  0.009  C13 15T 12 
15T C14 C14 C 0 1 Y N N 4.547  58.209 1.305  0.115  2.430  0.119  C14 15T 13 
15T C15 C15 C 0 1 Y N N 3.595  59.141 1.486  0.320  3.757  0.084  C15 15T 14 
15T N16 N16 N 0 1 Y N N 4.040  60.341 0.986  1.658  4.016  -0.040 N16 15T 15 
15T C18 C18 C 0 1 N N N 7.353  55.894 0.597  -0.146 -1.039 0.185  C18 15T 16 
15T C20 C20 C 0 1 N N N 7.090  55.939 2.110  -0.667 -0.410 1.478  C20 15T 17 
15T C21 C21 C 0 1 N N N 6.802  54.518 2.631  -2.165 -0.691 1.615  C21 15T 18 
15T C22 C22 C 0 1 N N N 5.648  53.837 1.867  -2.908 -0.091 0.420  C22 15T 19 
15T C24 C24 C 0 1 N N N 5.920  53.837 0.351  -2.387 -0.720 -0.873 C24 15T 20 
15T C25 C25 C 0 1 N N N 6.165  55.266 -0.152 -0.889 -0.439 -1.010 C25 15T 21 
15T C26 C26 C 0 1 N N N 5.542  52.403 2.422  -4.406 -0.373 0.557  C26 15T 22 
15T C27 C27 C 0 1 N N N 4.119  51.824 2.381  -5.163 0.333  -0.570 C27 15T 23 
15T C28 C28 C 0 1 N N N 3.799  51.315 1.039  -6.603 0.062  -0.438 C28 15T 24 
15T N29 N29 N 0 1 N N N 3.601  51.002 -0.039 -7.715 -0.148 -0.337 N29 15T 25 
15T H1  H1  H 0 1 N N N 11.751 56.460 -2.034 2.042  -4.839 -1.374 H1  15T 26 
15T H2  H2  H 0 1 N N N 10.396 57.372 -2.782 1.439  -3.303 -2.043 H2  15T 27 
15T H3  H3  H 0 1 N N N 11.355 58.114 -1.456 3.186  -3.542 -1.796 H3  15T 28 
15T H4  H4  H 0 1 N N N 9.545  55.659 -1.231 1.078  -3.409 0.408  H4  15T 29 
15T H5  H5  H 0 1 N N N 9.976  55.930 1.050  2.985  -4.751 0.926  H5  15T 30 
15T H6  H6  H 0 1 N N N 7.889  61.440 -1.094 5.186  1.167  -0.319 H6  15T 31 
15T H8  H8  H 0 1 N N N 4.491  57.174 1.607  -0.837 1.929  0.210  H8  15T 32 
15T H9  H9  H 0 1 N N N 2.634  58.973 1.950  -0.454 4.507  0.143  H9  15T 33 
15T H10 H10 H 0 1 N N N 8.227  55.247 0.432  -0.312 -2.116 0.212  H10 15T 34 
15T H11 H11 H 0 1 N N N 7.975  56.344 2.623  -0.138 -0.837 2.329  H11 15T 35 
15T H12 H12 H 0 1 N N N 6.222  56.585 2.311  -0.501 0.667  1.451  H12 15T 36 
15T H13 H13 H 0 1 N N N 6.534  54.579 3.696  -2.331 -1.768 1.643  H13 15T 37 
15T H14 H14 H 0 1 N N N 7.710  53.908 2.516  -2.536 -0.243 2.536  H14 15T 38 
15T H15 H15 H 0 1 N N N 4.710  54.376 2.069  -2.742 0.986  0.393  H15 15T 39 
15T H16 H16 H 0 1 N N N 5.050  53.413 -0.173 -2.553 -1.797 -0.846 H16 15T 40 
15T H17 H17 H 0 1 N N N 6.808  53.223 0.143  -2.917 -0.293 -1.725 H17 15T 41 
15T H18 H18 H 0 1 N N N 6.387  55.239 -1.229 -0.723 0.638  -1.038 H18 15T 42 
15T H19 H19 H 0 1 N N N 5.264  55.872 0.022  -0.518 -0.887 -1.932 H19 15T 43 
15T H20 H20 H 0 1 N N N 6.198  51.752 1.826  -4.580 -1.447 0.495  H20 15T 44 
15T H21 H21 H 0 1 N N N 5.883  52.410 3.468  -4.759 -0.002 1.519  H21 15T 45 
15T H22 H22 H 0 1 N N N 3.401  52.614 2.648  -4.988 1.407  -0.508 H22 15T 46 
15T H23 H23 H 0 1 N N N 4.044  51.000 3.106  -4.810 -0.038 -1.532 H23 15T 47 
15T H7  H7  H 0 1 N N N 3.524  61.197 1.011  2.052  4.902  -0.086 H7  15T 48 
# 
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 
15T C1  C2  SING N N 1  
15T N9  C5  DOUB Y N 2  
15T N9  C8  SING Y N 3  
15T C2  C5  SING N N 4  
15T C2  O4  SING N N 5  
15T C10 C8  SING Y N 6  
15T C10 N11 DOUB Y N 7  
15T C5  N6  SING Y N 8  
15T C8  C7  DOUB Y N 9  
15T C25 C24 SING N N 10 
15T C25 C18 SING N N 11 
15T N11 C12 SING Y N 12 
15T N29 C28 TRIP N N 13 
15T N6  C7  SING Y N 14 
15T N6  C18 SING N N 15 
15T C7  C13 SING Y N 16 
15T C24 C22 SING N N 17 
15T C12 C13 DOUB Y N 18 
15T C12 N16 SING Y N 19 
15T C18 C20 SING N N 20 
15T C13 C14 SING Y N 21 
15T N16 C15 SING Y N 22 
15T C28 C27 SING N N 23 
15T C14 C15 DOUB Y N 24 
15T C22 C26 SING N N 25 
15T C22 C21 SING N N 26 
15T C20 C21 SING N N 27 
15T C27 C26 SING N N 28 
15T C1  H1  SING N N 29 
15T C1  H2  SING N N 30 
15T C1  H3  SING N N 31 
15T C2  H4  SING N N 32 
15T O4  H5  SING N N 33 
15T C10 H6  SING N N 34 
15T C14 H8  SING N N 35 
15T C15 H9  SING N N 36 
15T C18 H10 SING N N 37 
15T C20 H11 SING N N 38 
15T C20 H12 SING N N 39 
15T C21 H13 SING N N 40 
15T C21 H14 SING N N 41 
15T C22 H15 SING N N 42 
15T C24 H16 SING N N 43 
15T C24 H17 SING N N 44 
15T C25 H18 SING N N 45 
15T C25 H19 SING N N 46 
15T C26 H20 SING N N 47 
15T C26 H21 SING N N 48 
15T C27 H22 SING N N 49 
15T C27 H23 SING N N 50 
15T N16 H7  SING N N 51 
# 
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 
15T SMILES           ACDLabs              12.01 "N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4"                                                                                                              
15T InChI            InChI                1.03  "InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1" 
15T InChIKey         InChI                1.03  LLRNGFSFYHDPKW-MGPQQGTHSA-N                                                                                                                             
15T SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4"                                                                                                
15T SMILES           CACTVS               3.370 "C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4"                                                                                                    
15T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O"                                                                                                       
15T SMILES           "OpenEye OEToolkits" 1.7.6 "CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O"                                                                                                           
# 
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 
15T "SYSTEMATIC NAME" ACDLabs 12.01 "3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
15T "Create component" 2013-02-14 RCSB 
15T "Initial release"  2013-05-22 RCSB 
# 
