data_JAK
# 
_chem_comp.id                                    JAK 
_chem_comp.name                                  "2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-10 
_chem_comp.pdbx_modified_date                    2012-06-29 
_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                        255.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JAK 
_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        4EHZ 
_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 
JAK C1   C1   C 0 1 N N N 12.751 4.225  -44.408 1.067  3.678  0.005  C1   JAK 1  
JAK C2   C2   C 0 1 Y N N 13.839 3.190  -44.236 0.064  2.554  0.003  C2   JAK 2  
JAK N3   N3   N 0 1 Y N N 13.751 1.957  -44.639 -1.228 2.706  -0.001 N3   JAK 3  
JAK C4   C4   C 0 1 Y N N 14.882 1.289  -44.334 -1.829 1.489  -0.002 C4   JAK 4  
JAK C5   C5   C 0 1 Y N N 15.292 -0.032 -44.549 -3.159 1.057  -0.006 C5   JAK 5  
JAK N6   N6   N 0 1 Y N N 16.480 -0.439 -44.137 -3.457 -0.223 -0.004 N6   JAK 6  
JAK C7   C7   C 0 1 Y N N 17.339 0.378  -43.513 -2.525 -1.172 -0.000 C7   JAK 7  
JAK C8   C8   C 0 1 Y N N 16.996 1.722  -43.255 -1.163 -0.826 0.003  C8   JAK 8  
JAK C9   C9   C 0 1 Y N N 15.742 2.206  -43.672 -0.804 0.529  0.003  C9   JAK 9  
JAK N10  N10  N 0 1 Y N N 15.044 3.406  -43.623 0.377  1.228  -0.000 N10  JAK 10 
JAK C11  C11  C 0 1 N N N 15.415 4.708  -43.038 1.725  0.655  -0.003 C11  JAK 11 
JAK C12  C12  C 0 1 N N N 15.561 4.575  -41.518 1.916  -0.209 1.247  C12  JAK 12 
JAK C13  C13  C 0 1 N N N 15.880 5.942  -40.906 3.303  -0.854 1.208  C13  JAK 13 
JAK N14  N14  N 0 1 N N N 17.093 6.498  -41.521 3.428  -1.677 -0.002 N14  JAK 14 
JAK C15  C15  C 0 1 N N N 16.889 6.680  -42.962 3.295  -0.861 -1.216 C15  JAK 15 
JAK C16  C16  C 0 1 N N N 16.700 5.305  -43.615 1.908  -0.216 -1.249 C16  JAK 16 
JAK C17  C17  C 0 1 Y N N 18.158 2.303  -42.564 -0.420 -2.086 0.008  C17  JAK 17 
JAK C18  C18  C 0 1 Y N N 19.079 1.330  -42.439 -1.328 -3.075 0.007  C18  JAK 18 
JAK N19  N19  N 0 1 Y N N 18.600 0.174  -43.004 -2.590 -2.546 0.002  N19  JAK 19 
JAK H1   H1   H 0 1 N N N 11.890 3.771  -44.920 1.379  3.889  -1.018 H1   JAK 20 
JAK H1A  H1A  H 0 1 N N N 12.437 4.594  -43.421 0.613  4.570  0.437  H1A  JAK 21 
JAK H1B  H1B  H 0 1 N N N 13.134 5.063  -45.008 1.936  3.390  0.597  H1B  JAK 22 
JAK H5   H5   H 0 1 N N N 14.634 -0.723 -45.055 -3.955 1.787  -0.009 H5   JAK 23 
JAK H11  H11  H 0 1 N N N 14.600 5.420  -43.233 2.462  1.457  -0.007 H11  JAK 24 
JAK H12  H12  H 0 1 N N N 14.620 4.195  -41.093 1.829  0.414  2.137  H12  JAK 25 
JAK H12A H12A H 0 0 N N N 16.377 3.873  -41.289 1.153  -0.988 1.271  H12A JAK 26 
JAK H13  H13  H 0 1 N N N 15.036 6.626  -41.082 4.066  -0.075 1.197  H13  JAK 27 
JAK H13A H13A H 0 0 N N N 16.040 5.828  -39.824 3.437  -1.481 2.089  H13A JAK 28 
JAK HN14 HN14 H 0 0 N N N 17.301 7.382  -41.102 4.298  -2.188 -0.003 HN14 JAK 29 
JAK H15  H15  H 0 1 N N N 15.994 7.296  -43.133 4.058  -0.082 -1.215 H15  JAK 30 
JAK H15A H15A H 0 0 N N N 17.767 7.179  -43.399 3.423  -1.493 -2.094 H15A JAK 31 
JAK H16  H16  H 0 1 N N N 17.556 4.655  -43.382 1.145  -0.995 -1.264 H16  JAK 32 
JAK H16A H16A H 0 0 N N N 16.609 5.414  -44.706 1.815  0.402  -2.142 H16A JAK 33 
JAK H17  H17  H 0 1 N N N 18.254 3.322  -42.221 0.654  -2.198 0.011  H17  JAK 34 
JAK H18  H18  H 0 1 N N N 20.044 1.441  -41.968 -1.097 -4.130 0.009  H18  JAK 35 
JAK H171 H171 H 0 0 N N N 19.097 -0.693 -43.040 -3.410 -3.064 -0.000 H171 JAK 36 
# 
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 
JAK C1  C2   SING N N 1  
JAK C1  H1   SING N N 2  
JAK C1  H1A  SING N N 3  
JAK C1  H1B  SING N N 4  
JAK C2  N10  SING Y N 5  
JAK N3  C2   DOUB Y N 6  
JAK N3  C4   SING Y N 7  
JAK C4  C9   SING Y N 8  
JAK C5  C4   DOUB Y N 9  
JAK C5  N6   SING Y N 10 
JAK C5  H5   SING N N 11 
JAK N6  C7   DOUB Y N 12 
JAK C7  C8   SING Y N 13 
JAK C7  N19  SING Y N 14 
JAK C8  C17  SING Y N 15 
JAK C9  C8   DOUB Y N 16 
JAK C9  N10  SING Y N 17 
JAK N10 C11  SING N N 18 
JAK C11 C12  SING N N 19 
JAK C11 H11  SING N N 20 
JAK C12 C13  SING N N 21 
JAK C12 H12  SING N N 22 
JAK C12 H12A SING N N 23 
JAK C13 H13  SING N N 24 
JAK C13 H13A SING N N 25 
JAK N14 C13  SING N N 26 
JAK N14 HN14 SING N N 27 
JAK C15 N14  SING N N 28 
JAK C15 H15  SING N N 29 
JAK C15 H15A SING N N 30 
JAK C16 C11  SING N N 31 
JAK C16 C15  SING N N 32 
JAK C16 H16  SING N N 33 
JAK C16 H16A SING N N 34 
JAK C17 C18  DOUB Y N 35 
JAK C17 H17  SING N N 36 
JAK C18 H18  SING N N 37 
JAK N19 C18  SING Y N 38 
JAK N19 H171 SING N N 39 
# 
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 
JAK SMILES           ACDLabs              12.01 "n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4"                                                                                     
JAK InChI            InChI                1.03  "InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)" 
JAK InChIKey         InChI                1.03  XTQACRIFOIASKV-UHFFFAOYSA-N                                                                                           
JAK SMILES_CANONICAL CACTVS               3.370 "Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4"                                                                                      
JAK SMILES           CACTVS               3.370 "Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4"                                                                                      
JAK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3"                                                                                    
JAK SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3"                                                                                    
# 
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 
JAK "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JAK "Create component" 2012-04-10 RCSB 
# 
