data_0UJ
# 
_chem_comp.id                                    0UJ 
_chem_comp.name                                  "N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-18 
_chem_comp.pdbx_modified_date                    2012-11-02 
_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                        359.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0UJ 
_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        4FK6 
_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 
0UJ C4  C4  C 0 1 N N N 9.687  55.977 0.310  1.675  0.696  0.823  C4  DRG 1  
0UJ C14 C14 C 0 1 N N N 5.437  54.930 1.269  -1.102 -2.393 0.488  C14 DRG 2  
0UJ C5  C5  C 0 1 Y N N 8.547  56.980 0.414  0.199  0.924  0.620  C5  DRG 3  
0UJ C11 C11 C 0 1 N N N 5.942  55.503 3.583  1.108  -2.135 1.409  C11 DRG 4  
0UJ C7  C7  C 0 1 N N R 6.914  55.381 1.397  -0.335 -1.344 -0.349 C7  DRG 5  
0UJ C9  C9  C 0 1 N N R 7.302  55.123 2.894  1.170  -1.650 -0.082 C9  DRG 6  
0UJ C12 C12 C 0 1 N N S 5.085  54.491 2.734  0.013  -3.235 1.181  C12 DRG 7  
0UJ N3  N3  N 0 1 N N N 10.890 56.515 -0.352 2.384  0.936  -0.436 N3  DRG 8  
0UJ C1  C1  C 0 1 N N N 11.714 54.248 -1.776 4.689  -0.431 0.157  C1  DRG 9  
0UJ S2  S2  S 0 1 N N N 11.313 56.013 -1.890 4.026  1.151  -0.433 S2  DRG 10 
0UJ N6  N6  N 0 1 Y N N 7.291  56.728 0.913  -0.668 0.010  0.101  N6  DRG 11 
0UJ C15 C15 C 0 1 N N N 7.370  53.563 3.058  1.428  -3.003 -0.814 C15 DRG 12 
0UJ C16 C16 C 0 1 N N N 5.841  53.137 2.990  0.662  -4.052 0.023  C16 DRG 13 
0UJ C17 C17 C 0 1 Y N N 6.572  57.923 0.869  -1.911 0.591  0.079  C17 DRG 14 
0UJ C18 C18 C 0 1 Y N N 5.277  58.416 1.212  -3.193 0.194  -0.324 C18 DRG 15 
0UJ C19 C19 C 0 1 Y N N 4.062  57.861 1.817  -3.757 -1.026 -0.899 C19 DRG 16 
0UJ C20 C20 C 0 1 Y N N 3.151  58.849 1.922  -5.070 -0.806 -1.073 C20 DRG 17 
0UJ N21 N21 N 0 1 Y N N 3.678  60.011 1.414  -5.388 0.457  -0.654 N21 DRG 18 
0UJ C23 C23 C 0 1 Y N N 4.963  59.783 0.973  -4.262 1.096  -0.189 C23 DRG 19 
0UJ N24 N24 N 0 1 Y N N 5.865  60.601 0.425  -4.054 2.311  0.314  N24 DRG 20 
0UJ C25 C25 C 0 1 Y N N 7.073  60.198 0.108  -2.868 2.719  0.702  C25 DRG 21 
0UJ C26 C26 C 0 1 Y N N 7.475  58.865 0.318  -1.749 1.885  0.604  C26 DRG 22 
0UJ N27 N27 N 0 1 Y N N 8.632  58.223 0.071  -0.435 2.020  0.918  N27 DRG 23 
0UJ O28 O28 O 0 1 N N N 12.477 56.778 -2.157 4.356  1.350  -1.801 O28 DRG 24 
0UJ O29 O29 O 0 1 N N N 10.140 56.193 -2.669 4.244  2.173  0.529  O29 DRG 25 
0UJ H1  H1  H 0 1 N N N 9.334  55.108 -0.264 2.046  1.381  1.586  H1  DRG 26 
0UJ H2  H2  H 0 1 N N N 9.963  55.658 1.326  1.843  -0.332 1.145  H2  DRG 27 
0UJ H3  H3  H 0 1 N N N 4.796  55.760 0.938  -1.726 -1.902 1.235  H3  DRG 28 
0UJ H4  H4  H 0 1 N N N 5.338  54.088 0.568  -1.709 -3.026 -0.159 H4  DRG 29 
0UJ H5  H5  H 0 1 N N N 5.655  56.552 3.421  2.055  -2.562 1.740  H5  DRG 30 
0UJ H6  H6  H 0 1 N N N 5.928  55.281 4.660  0.765  -1.348 2.081  H6  DRG 31 
0UJ H7  H7  H 0 1 N N N 7.501  54.660 0.809  -0.566 -1.460 -1.408 H7  DRG 32 
0UJ H8  H8  H 0 1 N N N 8.183  55.674 3.255  1.868  -0.845 -0.310 H8  DRG 33 
0UJ H9  H9  H 0 1 N N N 4.011  54.477 2.972  -0.298 -3.810 2.054  H9  DRG 34 
0UJ H10 H10 H 0 1 N N N 11.664 56.298 0.242  1.892  0.969  -1.271 H10 DRG 35 
0UJ H11 H11 H 0 1 N N N 12.623 54.116 -1.171 4.458  -1.214 -0.566 H11 DRG 36 
0UJ H12 H12 H 0 1 N N N 10.878 53.712 -1.302 5.769  -0.352 0.274  H12 DRG 37 
0UJ H13 H13 H 0 1 N N N 11.883 53.845 -2.785 4.236  -0.679 1.117  H13 DRG 38 
0UJ H14 H14 H 0 1 N N N 7.946  53.103 2.242  1.035  -2.966 -1.830 H14 DRG 39 
0UJ H15 H15 H 0 1 N N N 7.817  53.285 4.024  2.494  -3.230 -0.828 H15 DRG 40 
0UJ H16 H16 H 0 1 N N N 5.519  52.681 3.938  1.351  -4.797 0.422  H16 DRG 41 
0UJ H17 H17 H 0 1 N N N 5.668  52.430 2.166  -0.108 -4.532 -0.582 H17 DRG 42 
0UJ H18 H18 H 0 1 N N N 3.921  56.836 2.126  -3.219 -1.932 -1.139 H18 DRG 43 
0UJ H19 H19 H 0 1 N N N 2.161  58.743 2.340  -5.770 -1.519 -1.482 H19 DRG 44 
0UJ H20 H20 H 0 1 N N N 3.201  60.889 1.371  -6.276 0.845  -0.681 H20 DRG 45 
0UJ H21 H21 H 0 1 N N N 7.771  60.901 -0.322 -2.754 3.715  1.104  H21 DRG 46 
# 
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 
0UJ O29 S2  DOUB N N 1  
0UJ O28 S2  DOUB N N 2  
0UJ S2  C1  SING N N 3  
0UJ S2  N3  SING N N 4  
0UJ N3  C4  SING N N 5  
0UJ N27 C26 SING Y N 6  
0UJ N27 C5  DOUB Y N 7  
0UJ C25 C26 DOUB Y N 8  
0UJ C25 N24 SING Y N 9  
0UJ C4  C5  SING N N 10 
0UJ C26 C17 SING Y N 11 
0UJ C5  N6  SING Y N 12 
0UJ N24 C23 DOUB Y N 13 
0UJ C17 N6  SING Y N 14 
0UJ C17 C18 DOUB Y N 15 
0UJ N6  C7  SING N N 16 
0UJ C23 C18 SING Y N 17 
0UJ C23 N21 SING Y N 18 
0UJ C18 C19 SING Y N 19 
0UJ C14 C7  SING N N 20 
0UJ C14 C12 SING N N 21 
0UJ C7  C9  SING N N 22 
0UJ N21 C20 SING Y N 23 
0UJ C19 C20 DOUB Y N 24 
0UJ C12 C16 SING N N 25 
0UJ C12 C11 SING N N 26 
0UJ C9  C15 SING N N 27 
0UJ C9  C11 SING N N 28 
0UJ C16 C15 SING N N 29 
0UJ C4  H1  SING N N 30 
0UJ C4  H2  SING N N 31 
0UJ C14 H3  SING N N 32 
0UJ C14 H4  SING N N 33 
0UJ C11 H5  SING N N 34 
0UJ C11 H6  SING N N 35 
0UJ C7  H7  SING N N 36 
0UJ C9  H8  SING N N 37 
0UJ C12 H9  SING N N 38 
0UJ N3  H10 SING N N 39 
0UJ C1  H11 SING N N 40 
0UJ C1  H12 SING N N 41 
0UJ C1  H13 SING N N 42 
0UJ C15 H14 SING N N 43 
0UJ C15 H15 SING N N 44 
0UJ C16 H16 SING N N 45 
0UJ C16 H17 SING N N 46 
0UJ C19 H18 SING N N 47 
0UJ C20 H19 SING N N 48 
0UJ N21 H20 SING N N 49 
0UJ C25 H21 SING N N 50 
# 
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 
0UJ SMILES           ACDLabs              12.01 "O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC4CCC5C4)C"                                                                                                                               
0UJ InChI            InChI                1.03  "InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1" 
0UJ InChIKey         InChI                1.03  IQHKHGHDPGFXAV-MISXGVKJSA-N                                                                                                                                               
0UJ SMILES_CANONICAL CACTVS               3.370 "C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5"                                                                                                            
0UJ SMILES           CACTVS               3.370 "C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5CC[CH]4C5"                                                                                                                 
0UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@@H]4C[C@H]5CC[C@@H]4C5)cc[nH]3"                                                                                                            
0UJ SMILES           "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)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 
0UJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0UJ "Create component" 2012-06-18 RCSB 
0UJ "Initial release"  2012-11-02 RCSB 
# 
