data_0NH
# 
_chem_comp.id                                    0NH 
_chem_comp.name                                  "1-[4-methyl-1-(methylsulfonyl)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                               "C15 H19 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                     2012-03-16 
_chem_comp.pdbx_modified_date                    2012-05-25 
_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                        333.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NH 
_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        4E4M 
_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 
0NH C1   C1   C 0 1 N N N 12.125 -58.605 2.465 0.639  0.451  -2.784 C1   0NH 1  
0NH C2   C2   C 0 1 N N N 10.745 -58.098 2.937 -0.116 0.001  -1.531 C2   0NH 2  
0NH C3   C3   C 0 1 N N N 10.584 -58.407 4.444 -0.467 1.224  -0.681 C3   0NH 3  
0NH C4   C4   C 0 1 N N N 11.449 -57.503 5.352 -1.191 0.767  0.589  C4   0NH 4  
0NH N5   N5   N 0 1 N N N 11.470 -56.106 4.866 -2.348 -0.053 0.205  N5   0NH 5  
0NH C6   C6   C 0 1 N N N 11.677 -55.835 3.433 -2.135 -1.202 -0.686 C6   0NH 6  
0NH C7   C7   C 0 1 N N N 10.631 -56.598 2.629 -1.400 -0.723 -1.942 C7   0NH 7  
0NH S8   S8   S 0 1 N N N 11.321 -54.814 5.904 -3.863 0.311  0.765  S8   0NH 8  
0NH O9   O9   O 0 1 N N N 12.632 -54.249 5.874 -4.554 -0.931 0.740  O9   0NH 9  
0NH O10  O10  O 0 1 N N N 10.831 -55.376 7.117 -3.630 0.995  1.988  O10  0NH 10 
0NH C11  C11  C 0 1 N N N 10.140 -53.651 5.162 -4.545 1.443  -0.477 C11  0NH 11 
0NH N12  N12  N 0 1 Y N N 9.661  -58.752 2.187 0.729  -0.909 -0.753 N12  0NH 12 
0NH C13  C13  C 0 1 Y N N 9.845  -59.708 1.222 0.489  -2.228 -0.516 C13  0NH 13 
0NH N14  N14  N 0 1 Y N N 8.697  -60.088 0.749 1.445  -2.730 0.211  N14  0NH 14 
0NH C15  C15  C 0 1 Y N N 7.696  -59.402 1.366 2.359  -1.767 0.487  C15  0NH 15 
0NH C16  C16  C 0 1 Y N N 8.295  -58.528 2.307 1.911  -0.589 -0.134 C16  0NH 16 
0NH C17  C17  C 0 1 Y N N 7.436  -57.702 3.082 2.692  0.568  -0.004 C17  0NH 17 
0NH C18  C18  C 0 1 Y N N 7.619  -56.688 4.131 2.573  1.946  -0.481 C18  0NH 18 
0NH C19  C19  C 0 1 Y N N 6.404  -56.237 4.479 3.648  2.610  -0.029 C19  0NH 19 
0NH N20  N20  N 0 1 Y N N 5.444  -56.884 3.745 4.442  1.766  0.699  N20  0NH 20 
0NH C22  C22  C 0 1 Y N N 6.037  -57.784 2.883 3.885  0.509  0.734  C22  0NH 21 
0NH N23  N23  N 0 1 Y N N 5.539  -58.635 1.975 4.267  -0.634 1.300  N23  0NH 22 
0NH C24  C24  C 0 1 Y N N 6.296  -59.422 1.243 3.559  -1.736 1.207  C24  0NH 23 
0NH H1   H1   H 0 1 N N N 12.249 -58.389 1.393 1.554  0.965  -2.492 H1   0NH 24 
0NH H1A  H1A  H 0 1 N N N 12.917 -58.097 3.035 0.889  -0.420 -3.390 H1A  0NH 25 
0NH H1B  H1B  H 0 1 N N N 12.193 -59.690 2.631 0.010  1.128  -3.363 H1B  0NH 26 
0NH H3   H3   H 0 1 N N N 9.528  -58.267 4.718 0.447  1.752  -0.408 H3   0NH 27 
0NH H3A  H3A  H 0 1 N N N 10.873 -59.454 4.618 -1.116 1.889  -1.250 H3A  0NH 28 
0NH H4   H4   H 0 1 N N N 11.036 -57.520 6.371 -0.512 0.175  1.204  H4   0NH 29 
0NH H4A  H4A  H 0 1 N N N 12.478 -57.892 5.367 -1.530 1.638  1.150  H4A  0NH 30 
0NH H6   H6   H 0 1 N N N 11.574 -54.756 3.243 -1.533 -1.954 -0.175 H6   0NH 31 
0NH H6A  H6A  H 0 1 N N N 12.683 -56.165 3.137 -3.097 -1.630 -0.967 H6A  0NH 32 
0NH H7   H7   H 0 1 N N N 10.799 -56.430 1.555 -2.040 -0.039 -2.499 H7   0NH 33 
0NH H7A  H7A  H 0 1 N N N 9.627  -56.242 2.903 -1.151 -1.580 -2.567 H7A  0NH 34 
0NH H11  H11  H 0 1 N N N 10.016 -52.781 5.824 -4.579 0.943  -1.445 H11  0NH 35 
0NH H11A H11A H 0 0 N N N 10.519 -53.317 4.185 -5.554 1.737  -0.186 H11A 0NH 36 
0NH H11B H11B H 0 0 N N N 9.169  -54.150 5.028 -3.914 2.329  -0.547 H11B 0NH 37 
0NH H13  H13  H 0 1 N N N 10.804 -60.089 0.902 -0.368 -2.776 -0.878 H13  0NH 38 
0NH H18  H18  H 0 1 N N N 8.562  -56.364 4.547 1.773  2.351  -1.083 H18  0NH 39 
0NH H19  H19  H 0 1 N N N 6.212  -55.479 5.224 3.855  3.654  -0.211 H19  0NH 40 
0NH HN20 HN20 H 0 0 N N N 4.459  -56.727 3.823 5.275  2.017  1.127  HN20 0NH 41 
0NH H24  H24  H 0 1 N N N 5.835  -60.095 0.535 3.914  -2.637 1.685  H24  0NH 42 
# 
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 
0NH C1  C2   SING N N 1  
0NH C2  C3   SING N N 2  
0NH C2  C7   SING N N 3  
0NH C2  N12  SING N N 4  
0NH C3  C4   SING N N 5  
0NH C4  N5   SING N N 6  
0NH N5  C6   SING N N 7  
0NH N5  S8   SING N N 8  
0NH C6  C7   SING N N 9  
0NH S8  O9   DOUB N N 10 
0NH S8  O10  DOUB N N 11 
0NH S8  C11  SING N N 12 
0NH N12 C13  SING Y N 13 
0NH N12 C16  SING Y N 14 
0NH C13 N14  DOUB Y N 15 
0NH N14 C15  SING Y N 16 
0NH C15 C16  DOUB Y N 17 
0NH C15 C24  SING Y N 18 
0NH C16 C17  SING Y N 19 
0NH C17 C18  SING Y N 20 
0NH C17 C22  DOUB Y N 21 
0NH C18 C19  DOUB Y N 22 
0NH C19 N20  SING Y N 23 
0NH N20 C22  SING Y N 24 
0NH C22 N23  SING Y N 25 
0NH N23 C24  DOUB Y N 26 
0NH C1  H1   SING N N 27 
0NH C1  H1A  SING N N 28 
0NH C1  H1B  SING N N 29 
0NH C3  H3   SING N N 30 
0NH C3  H3A  SING N N 31 
0NH C4  H4   SING N N 32 
0NH C4  H4A  SING N N 33 
0NH C6  H6   SING N N 34 
0NH C6  H6A  SING N N 35 
0NH C7  H7   SING N N 36 
0NH C7  H7A  SING N N 37 
0NH C11 H11  SING N N 38 
0NH C11 H11A SING N N 39 
0NH C11 H11B SING N N 40 
0NH C13 H13  SING N N 41 
0NH C18 H18  SING N N 42 
0NH C19 H19  SING N N 43 
0NH N20 HN20 SING N N 44 
0NH C24 H24  SING N N 45 
# 
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 
0NH SMILES           ACDLabs              12.01 "O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C"                                                                                          
0NH InChI            InChI                1.03  "InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)" 
0NH InChIKey         InChI                1.03  NWNODCMQDYQNDW-UHFFFAOYSA-N                                                                                                          
0NH SMILES_CANONICAL CACTVS               3.370 "CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23"                                                                                     
0NH SMILES           CACTVS               3.370 "CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23"                                                                                     
0NH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3"                                                                                       
0NH SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3"                                                                                       
# 
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 
0NH "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-methyl-1-(methylsulfonyl)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 
0NH "Create component"   2012-03-16 RCSB 
0NH "Other modification" 2012-03-20 RCSB 
# 
