data_0NU
# 
_chem_comp.id                                    0NU 
_chem_comp.name                                  "3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N6 O" 
_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                        308.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NU 
_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        4E6D 
_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 
0NU N5  N5  N 0 1 N N N -1.608 -52.128 -18.133 -6.082 -2.310 1.050  N5  XXX 1  
0NU C15 C15 C 0 1 N N N -1.228 -51.059 -18.311 -5.526 -1.475 0.518  C15 XXX 2  
0NU C14 C14 C 0 1 N N N -0.567 -49.780 -18.551 -4.806 -0.391 -0.170 C14 XXX 3  
0NU C13 C13 C 0 1 N N N -0.958 -49.235 -19.996 -3.460 -0.191 0.478  C13 XXX 4  
0NU O   O   O 0 1 N N N -1.419 -50.003 -20.834 -3.133 -0.882 1.420  O   XXX 5  
0NU N4  N4  N 0 1 N N N -0.810 -47.919 -20.250 -2.621 0.754  0.012  N4  XXX 6  
0NU C11 C11 C 0 1 N N N -0.291 -47.001 -19.242 -3.004 1.598  -1.129 C11 XXX 7  
0NU C10 C10 C 0 1 N N N -1.365 -46.007 -18.838 -1.907 1.512  -2.195 C10 XXX 8  
0NU C9  C9  C 0 1 N N N -1.899 -45.277 -20.070 -0.560 1.878  -1.567 C9  XXX 9  
0NU C12 C12 C 0 1 N N N -1.174 -47.253 -21.503 -1.308 0.965  0.637  C12 XXX 10 
0NU C8  C8  C 0 1 N N R -2.261 -46.262 -21.178 -0.229 0.883  -0.453 C8  XXX 11 
0NU N3  N3  N 0 1 Y N N -2.668 -45.564 -22.391 1.075  1.217  0.125  N3  XXX 12 
0NU C4  C4  C 0 1 Y N N -3.936 -45.020 -22.534 2.180  0.404  0.163  C4  XXX 13 
0NU C3  C3  C 0 1 Y N N -5.084 -44.970 -21.750 2.481  -0.894 -0.269 C3  XXX 14 
0NU C   C   C 0 1 Y N N -5.573 -45.464 -20.494 1.732  -1.948 -0.955 C   XXX 15 
0NU C7  C7  C 0 1 Y N N -1.949 -45.240 -23.522 1.416  2.396  0.717  C7  XXX 16 
0NU N2  N2  N 0 1 Y N N -2.628 -44.516 -24.381 2.654  2.350  1.118  N2  XXX 17 
0NU C5  C5  C 0 1 Y N N -3.878 -44.354 -23.787 3.188  1.142  0.806  C5  XXX 18 
0NU C6  C6  C 0 1 Y N N -4.994 -43.638 -24.202 4.443  0.552  0.992  C6  XXX 19 
0NU N1  N1  N 0 1 Y N N -6.111 -43.540 -23.472 4.686  -0.670 0.576  N1  XXX 20 
0NU C2  C2  C 0 1 Y N N -6.142 -44.184 -22.292 3.769  -1.408 -0.046 C2  XXX 21 
0NU N   N   N 0 1 Y N N -7.183 -44.216 -21.410 3.788  -2.683 -0.562 N   XXX 22 
0NU C1  C1  C 0 1 Y N N -6.841 -44.997 -20.340 2.568  -2.988 -1.102 C1  XXX 23 
0NU H14 H14 H 0 1 N N N 0.523  -49.916 -18.494 -4.668 -0.656 -1.219 H14 XXX 24 
0NU H15 H15 H 0 1 N N N -0.886 -49.055 -17.788 -5.383 0.530  -0.101 H15 XXX 25 
0NU H11 H11 H 0 1 N N N 0.026  -47.573 -18.358 -3.947 1.244  -1.545 H11 XXX 26 
0NU H10 H10 H 0 1 N N N 0.571  -46.457 -19.655 -3.112 2.631  -0.799 H10 XXX 27 
0NU H8  H8  H 0 1 N N N -0.937 -45.274 -18.138 -1.861 0.497  -2.589 H8  XXX 28 
0NU H9  H9  H 0 1 N N N -2.191 -46.543 -18.347 -2.132 2.207  -3.005 H9  XXX 29 
0NU H6  H6  H 0 1 N N N -1.127 -44.587 -20.441 0.218  1.841  -2.330 H6  XXX 30 
0NU H7  H7  H 0 1 N N N -2.797 -44.707 -19.789 -0.615 2.884  -1.151 H7  XXX 31 
0NU H13 H13 H 0 1 N N N -1.542 -47.992 -22.230 -1.276 1.947  1.110  H13 XXX 32 
0NU H12 H12 H 0 1 N N N -0.300 -46.731 -21.921 -1.133 0.191  1.385  H12 XXX 33 
0NU H1  H1  H 0 1 N N N -3.126 -46.839 -20.820 -0.198 -0.128 -0.859 H1  XXX 34 
0NU H2  H2  H 0 1 N N N -5.033 -46.091 -19.799 0.704  -1.898 -1.281 H2  XXX 35 
0NU H5  H5  H 0 1 N N N -0.928 -45.551 -23.685 0.758  3.243  0.836  H5  XXX 36 
0NU H4  H4  H 0 1 N N N -4.958 -43.137 -25.158 5.224  1.110  1.485  H4  XXX 37 
0NU H   H   H 0 1 N N N -8.057 -43.744 -21.527 4.552  -3.280 -0.539 H   XXX 38 
0NU H3  H3  H 0 1 N N N -7.483 -45.211 -19.498 2.315  -3.927 -1.573 H3  XXX 39 
# 
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 
0NU N2  C5  SING Y N 1  
0NU N2  C7  DOUB Y N 2  
0NU C6  C5  DOUB Y N 3  
0NU C6  N1  SING Y N 4  
0NU C5  C4  SING Y N 5  
0NU C7  N3  SING Y N 6  
0NU N1  C2  DOUB Y N 7  
0NU C4  N3  SING Y N 8  
0NU C4  C3  DOUB Y N 9  
0NU N3  C8  SING N N 10 
0NU C2  C3  SING Y N 11 
0NU C2  N   SING Y N 12 
0NU C3  C   SING Y N 13 
0NU C12 C8  SING N N 14 
0NU C12 N4  SING N N 15 
0NU N   C1  SING Y N 16 
0NU C8  C9  SING N N 17 
0NU O   C13 DOUB N N 18 
0NU C   C1  DOUB Y N 19 
0NU N4  C13 SING N N 20 
0NU N4  C11 SING N N 21 
0NU C9  C10 SING N N 22 
0NU C13 C14 SING N N 23 
0NU C11 C10 SING N N 24 
0NU C14 C15 SING N N 25 
0NU C15 N5  TRIP N N 26 
0NU C14 H14 SING N N 27 
0NU C14 H15 SING N N 28 
0NU C11 H11 SING N N 29 
0NU C11 H10 SING N N 30 
0NU C10 H8  SING N N 31 
0NU C10 H9  SING N N 32 
0NU C9  H6  SING N N 33 
0NU C9  H7  SING N N 34 
0NU C12 H13 SING N N 35 
0NU C12 H12 SING N N 36 
0NU C8  H1  SING N N 37 
0NU C   H2  SING N N 38 
0NU C7  H5  SING N N 39 
0NU C6  H4  SING N N 40 
0NU N   H   SING N N 41 
0NU C1  H3  SING N N 42 
# 
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 
0NU SMILES           ACDLabs              12.01 "O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N"                                                                                                    
0NU InChI            InChI                1.03  "InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1" 
0NU InChIKey         InChI                1.03  XTKGOBBIBUQFHY-LLVKDONJSA-N                                                                                                                
0NU SMILES_CANONICAL CACTVS               3.370 "O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23"                                                                                             
0NU SMILES           CACTVS               3.370 "O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23"                                                                                              
0NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N"                                                                                          
0NU SMILES           "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N"                                                                                               
# 
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 
0NU "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0NU "Create component" 2012-03-27 RCSB 
# 
