data_0NV
# 
_chem_comp.id                                    0NV 
_chem_comp.name                                  "1-(1-benzylpiperidin-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                               "C20 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-27 
_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                        331.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NV 
_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        4E6Q 
_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 
0NV C1  C1  C 0 1 N N N 2.622  48.254 26.048 -0.173 0.407  1.792  C1  0NV 1  
0NV C2  C2  C 0 1 N N N 2.502  49.677 26.627 -1.405 -0.467 2.035  C2  0NV 2  
0NV N3  N3  N 0 1 N N N 3.403  49.833 27.804 -2.397 -0.223 0.980  N3  0NV 3  
0NV C4  C4  C 0 1 N N N 4.823  49.660 27.434 -1.865 -0.581 -0.341 C4  0NV 4  
0NV C5  C5  C 0 1 N N N 5.041  48.304 26.740 -0.647 0.290  -0.656 C5  0NV 5  
0NV C6  C6  C 0 1 N N N 4.061  48.177 25.559 0.420  0.074  0.420  C6  0NV 6  
0NV N7  N7  N 0 1 Y N N 4.370  46.923 24.873 1.566  0.949  0.156  N7  0NV 7  
0NV C8  C8  C 0 1 Y N N 4.614  45.688 25.455 1.543  2.309  0.093  C8  0NV 8  
0NV N9  N9  N 0 1 Y N N 4.911  44.812 24.501 2.737  2.762  -0.158 N9  0NV 9  
0NV C10 C10 C 0 1 Y N N 4.840  45.421 23.270 3.602  1.723  -0.272 C10 0NV 10 
0NV C11 C11 C 0 1 Y N N 5.039  45.003 21.924 4.974  1.618  -0.526 C11 0NV 11 
0NV N12 N12 N 0 1 Y N N 4.926  45.825 20.889 5.568  0.447  -0.573 N12 0NV 12 
0NV C13 C13 C 0 1 Y N N 4.562  47.128 21.070 4.910  -0.694 -0.385 C13 0NV 13 
0NV N14 N14 N 0 1 Y N N 4.370  48.157 20.223 5.305  -2.011 -0.386 N14 0NV 14 
0NV C15 C15 C 0 1 Y N N 4.025  49.297 20.911 4.232  -2.823 -0.137 C15 0NV 15 
0NV C16 C16 C 0 1 Y N N 3.976  49.061 22.241 3.127  -2.078 0.030  C16 0NV 16 
0NV C17 C17 C 0 1 Y N N 4.335  47.638 22.383 3.530  -0.680 -0.124 C17 0NV 17 
0NV C18 C18 C 0 1 Y N N 4.476  46.787 23.506 2.859  0.549  -0.066 C18 0NV 18 
0NV C19 C19 C 0 1 N N N 3.278  51.202 28.335 -3.648 -0.942 1.257  C19 0NV 19 
0NV C20 C20 C 0 1 Y N N 1.841  51.585 28.671 -4.715 -0.481 0.298  C20 0NV 20 
0NV C21 C21 C 0 1 Y N N 1.044  52.283 27.747 -5.523 0.592  0.627  C21 0NV 21 
0NV C22 C22 C 0 1 Y N N -0.247 52.647 28.040 -6.502 1.015  -0.253 C22 0NV 22 
0NV C23 C23 C 0 1 Y N N -0.713 52.315 29.287 -6.672 0.366  -1.461 C23 0NV 23 
0NV C24 C24 C 0 1 Y N N 0.065  51.634 30.229 -5.864 -0.706 -1.791 C24 0NV 24 
0NV C25 C25 C 0 1 Y N N 1.360  51.257 29.939 -4.882 -1.127 -0.913 C25 0NV 25 
0NV H1  H1  H 0 1 N N N 1.918  48.110 25.215 -0.462 1.458  1.817  H1  0NV 26 
0NV H2  H2  H 0 1 N N N 2.432  47.498 26.824 0.569  0.215  2.567  H2  0NV 27 
0NV H3  H3  H 0 1 N N N 2.783  50.408 25.855 -1.113 -1.517 2.023  H3  0NV 28 
0NV H4  H4  H 0 1 N N N 1.462  49.855 26.939 -1.839 -0.222 3.005  H4  0NV 29 
0NV H6  H6  H 0 1 N N N 5.441  49.704 28.343 -1.571 -1.631 -0.342 H6  0NV 30 
0NV H7  H7  H 0 1 N N N 5.119  50.468 26.749 -2.633 -0.419 -1.098 H7  0NV 31 
0NV H8  H8  H 0 1 N N N 4.860  47.490 27.457 -0.244 0.013  -1.630 H8  0NV 32 
0NV H9  H9  H 0 1 N N N 6.075  48.243 26.369 -0.944 1.339  -0.669 H9  0NV 33 
0NV H10 H10 H 0 1 N N N 4.240  49.018 24.873 0.745  -0.967 0.407  H10 0NV 34 
0NV H11 H11 H 0 1 N N N 4.570  45.473 26.512 0.664  2.921  0.230  H11 0NV 35 
0NV H12 H12 H 0 1 N N N 5.293  43.970 21.737 5.555  2.515  -0.686 H12 0NV 36 
0NV H13 H13 H 0 1 N N N 3.821  50.252 20.450 4.268  -3.901 -0.084 H13 0NV 37 
0NV H14 H14 H 0 1 N N N 3.729  49.760 23.026 2.132  -2.441 0.239  H14 0NV 38 
0NV H16 H16 H 0 1 N N N 3.884  51.279 29.250 -3.486 -2.013 1.133  H16 0NV 39 
0NV H17 H17 H 0 1 N N N 3.661  51.906 27.581 -3.965 -0.738 2.279  H17 0NV 40 
0NV H18 H18 H 0 1 N N N 1.457  52.539 26.783 -5.389 1.099  1.571  H18 0NV 41 
0NV H19 H19 H 0 1 N N N -0.865 53.169 27.324 -7.133 1.852  0.004  H19 0NV 42 
0NV H20 H20 H 0 1 N N N -1.723 52.591 29.552 -7.438 0.696  -2.148 H20 0NV 43 
0NV H21 H21 H 0 1 N N N -0.354 51.400 31.197 -5.998 -1.213 -2.735 H21 0NV 44 
0NV H22 H22 H 0 1 N N N 1.972  50.733 30.659 -4.248 -1.962 -1.172 H22 0NV 45 
0NV H5  H5  H 0 1 N N N 4.465  48.100 19.229 6.212  -2.320 -0.541 H5  0NV 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 
0NV N14 C15 SING Y N 1  
0NV N14 C13 SING Y N 2  
0NV N12 C13 DOUB Y N 3  
0NV N12 C11 SING Y N 4  
0NV C15 C16 DOUB Y N 5  
0NV C13 C17 SING Y N 6  
0NV C11 C10 DOUB Y N 7  
0NV C16 C17 SING Y N 8  
0NV C17 C18 DOUB Y N 9  
0NV C10 C18 SING Y N 10 
0NV C10 N9  SING Y N 11 
0NV C18 N7  SING Y N 12 
0NV N9  C8  DOUB Y N 13 
0NV N7  C8  SING Y N 14 
0NV N7  C6  SING N N 15 
0NV C6  C1  SING N N 16 
0NV C6  C5  SING N N 17 
0NV C1  C2  SING N N 18 
0NV C2  N3  SING N N 19 
0NV C5  C4  SING N N 20 
0NV C4  N3  SING N N 21 
0NV C21 C22 DOUB Y N 22 
0NV C21 C20 SING Y N 23 
0NV N3  C19 SING N N 24 
0NV C22 C23 SING Y N 25 
0NV C19 C20 SING N N 26 
0NV C20 C25 DOUB Y N 27 
0NV C23 C24 DOUB Y N 28 
0NV C25 C24 SING Y N 29 
0NV C1  H1  SING N N 30 
0NV C1  H2  SING N N 31 
0NV C2  H3  SING N N 32 
0NV C2  H4  SING N N 33 
0NV C4  H6  SING N N 34 
0NV C4  H7  SING N N 35 
0NV C5  H8  SING N N 36 
0NV C5  H9  SING N N 37 
0NV C6  H10 SING N N 38 
0NV C8  H11 SING N N 39 
0NV C11 H12 SING N N 40 
0NV C15 H13 SING N N 41 
0NV C16 H14 SING N N 42 
0NV C19 H16 SING N N 43 
0NV C19 H17 SING N N 44 
0NV C21 H18 SING N N 45 
0NV C22 H19 SING N N 46 
0NV C23 H20 SING N N 47 
0NV C24 H21 SING N N 48 
0NV C25 H22 SING N N 49 
0NV N14 H5  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 
0NV SMILES           ACDLabs              12.01 "n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5"                                                                                                    
0NV InChI            InChI                1.03  "InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22)" 
0NV InChIKey         InChI                1.03  WKWXJWGOAKGEEM-UHFFFAOYSA-N                                                                                                                    
0NV SMILES_CANONICAL CACTVS               3.370 "C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5"                                                                                                     
0NV SMILES           CACTVS               3.370 "C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5"                                                                                                     
0NV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4"                                                                                                   
0NV SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4"                                                                                                   
# 
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 
0NV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1-benzylpiperidin-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 
0NV "Create component" 2012-03-27 RCSB 
# 
