data_QJ9
# 
_chem_comp.id                                    QJ9 
_chem_comp.name                                  "1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-01 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        439.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QJ9 
_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        3QJ9 
_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 
QJ9 N1   N1   N 0 1 Y N N -12.119 -22.430 -39.603 2.238  -0.054 0.012  N1   QJ9 1  
QJ9 N3   N3   N 0 1 N N N -10.227 -21.556 -38.476 -0.013 -0.594 -0.292 N3   QJ9 2  
QJ9 C4   C4   C 0 1 Y N N -10.908 -21.842 -39.671 0.967  0.305  0.091  C4   QJ9 3  
QJ9 C5   C5   C 0 1 Y N N -14.055 -23.338 -40.612 4.623  0.387  0.285  C5   QJ9 4  
QJ9 C6   C6   C 0 1 Y N N -14.802 -23.518 -39.519 5.065  -0.817 -0.150 C6   QJ9 5  
QJ9 C7   C7   C 0 1 Y N N -15.867 -24.405 -41.242 6.835  0.512  0.431  C7   QJ9 6  
QJ9 C8   C8   C 0 1 Y N N -15.918 -24.164 -39.867 6.526  -0.767 -0.066 C8   QJ9 7  
QJ9 C10  C10  C 0 1 Y N N -18.071 -25.257 -39.768 8.853  -1.301 -0.175 C10  QJ9 8  
QJ9 C13  C13  C 0 1 N N N -8.863  -20.976 -38.511 -1.352 -0.016 -0.127 C13  QJ9 9  
QJ9 C15  C15  C 0 1 N N N -8.553  -21.926 -36.181 -2.228 -1.594 -1.852 C15  QJ9 10 
QJ9 C17  C17  C 0 1 N N N -10.890 -21.815 -37.164 0.202  -1.050 -1.672 C17  QJ9 11 
QJ9 C20  C20  C 0 1 Y N N -4.948  -19.717 -37.046 -5.837 -0.096 0.419  C20  QJ9 12 
QJ9 C21  C21  C 0 1 Y N N -4.343  -18.597 -36.472 -6.985 -0.289 1.172  C21  QJ9 13 
QJ9 C22  C22  C 0 1 Y N N -5.100  -17.709 -35.697 -7.028 -1.298 2.115  C22  QJ9 14 
QJ9 C24  C24  C 0 1 Y N N -7.066  -19.064 -36.061 -4.782 -1.934 1.564  C24  QJ9 15 
QJ9 C26  C26  C 0 1 N N N -2.396  -21.975 -37.492 -6.147 3.146  -0.311 C26  QJ9 16 
QJ9 C25  C25  C 0 1 N N N -3.108  -20.880 -38.290 -6.353 1.864  -1.120 C25  QJ9 17 
QJ9 N5   N5   N 0 1 N N N -4.495  -20.711 -37.813 -5.493 0.805  -0.586 N5   QJ9 18 
QJ9 C18  C18  C 0 1 N N N -5.501  -21.532 -38.087 -4.234 0.539  -0.981 C18  QJ9 19 
QJ9 O2   O2   O 0 1 N N N -5.415  -22.554 -38.769 -3.628 1.145  -1.846 O2   QJ9 20 
QJ9 C23  C23  C 0 1 Y N N -6.460  -17.943 -35.489 -5.929 -2.117 2.310  C23  QJ9 21 
QJ9 C19  C19  C 0 1 Y N N -6.313  -19.953 -36.837 -4.729 -0.924 0.615  C19  QJ9 22 
QJ9 N4   N4   N 0 1 N N N -6.606  -21.082 -37.496 -3.746 -0.499 -0.275 N4   QJ9 23 
QJ9 C14  C14  C 0 1 N N S -7.924  -21.755 -37.580 -2.410 -1.082 -0.420 C14  QJ9 24 
QJ9 C16  C16  C 0 1 N N N -9.937  -22.575 -36.231 -0.810 -2.148 -2.011 C16  QJ9 25 
QJ9 N2   N2   N 0 1 Y N N -10.366 -21.524 -40.866 0.607  1.503  0.528  N2   QJ9 26 
QJ9 C1   C1   C 0 1 Y N N -11.007 -21.787 -41.996 1.513  2.393  0.905  C1   QJ9 27 
QJ9 C2   C2   C 0 1 Y N N -12.260 -22.396 -41.953 2.854  2.062  0.839  C2   QJ9 28 
QJ9 C3   C3   C 0 1 Y N N -12.811 -22.719 -40.714 3.205  0.789  0.374  C3   QJ9 29 
QJ9 C9   C9   C 0 1 Y N N -17.024 -24.592 -39.130 7.550  -1.668 -0.366 C9   QJ9 30 
QJ9 C11  C11  C 0 1 Y N N -18.020 -25.492 -41.142 9.163  -0.040 0.315  C11  QJ9 31 
QJ9 C12  C12  C 0 1 Y N N -16.916 -25.069 -41.884 8.166  0.861  0.622  C12  QJ9 32 
QJ9 O1   O1   O 0 1 Y N N -14.691 -23.880 -41.695 5.671  1.162  0.631  O1   QJ9 33 
QJ9 H6   H6   H 0 1 N N N -14.546 -23.195 -38.521 4.463  -1.646 -0.490 H6   QJ9 34 
QJ9 H10  H10  H 0 1 N N N -18.924 -25.591 -39.196 9.646  -1.997 -0.407 H10  QJ9 35 
QJ9 H13  H13  H 0 1 N N N -8.476  -21.028 -39.539 -1.470 0.341  0.896  H13  QJ9 36 
QJ9 H13A H13A H 0 0 N N N -8.909  -19.927 -38.182 -1.476 0.818  -0.818 H13A QJ9 37 
QJ9 H15  H15  H 0 1 N N N -7.891  -22.565 -35.578 -2.952 -2.385 -2.050 H15  QJ9 38 
QJ9 H15A H15A H 0 0 N N N -8.652  -20.932 -35.721 -2.382 -0.775 -2.554 H15A QJ9 39 
QJ9 H17  H17  H 0 1 N N N -11.163 -20.856 -36.700 0.071  -0.212 -2.356 H17  QJ9 40 
QJ9 H17A H17A H 0 0 N N N -11.795 -22.419 -37.328 1.213  -1.445 -1.770 H17A QJ9 41 
QJ9 H21  H21  H 0 1 N N N -3.290  -18.415 -36.626 -7.843 0.349  1.023  H21  QJ9 42 
QJ9 H22  H22  H 0 1 N N N -4.630  -16.841 -35.259 -7.922 -1.447 2.702  H22  QJ9 43 
QJ9 H24  H24  H 0 1 N N N -8.119  -19.245 -35.904 -3.927 -2.575 1.719  H24  QJ9 44 
QJ9 H26  H26  H 0 1 N N N -1.366  -22.087 -37.861 -6.401 2.963  0.733  H26  QJ9 45 
QJ9 H26A H26A H 0 0 N N N -2.377  -21.699 -36.427 -5.104 3.456  -0.382 H26A QJ9 46 
QJ9 H26B H26B H 0 0 N N N -2.934  -22.926 -37.614 -6.787 3.933  -0.708 H26B QJ9 47 
QJ9 H25  H25  H 0 1 N N N -2.565  -19.931 -38.164 -7.396 1.554  -1.049 H25  QJ9 48 
QJ9 H25A H25A H 0 0 N N N -3.124  -21.162 -39.353 -6.099 2.047  -2.163 H25A QJ9 49 
QJ9 H23  H23  H 0 1 N N N -7.042  -17.260 -34.888 -5.970 -2.904 3.049  H23  QJ9 50 
QJ9 H14  H14  H 0 1 N N N -7.770  -22.760 -38.001 -2.296 -1.910 0.280  H14  QJ9 51 
QJ9 H16  H16  H 0 1 N N N -9.830  -23.606 -36.600 -0.670 -2.992 -1.336 H16  QJ9 52 
QJ9 H16A H16A H 0 0 N N N -10.363 -22.576 -35.217 -0.660 -2.475 -3.040 H16A QJ9 53 
QJ9 H1   H1   H 0 1 N N N -10.561 -21.531 -42.945 1.208  3.366  1.259  H1   QJ9 54 
QJ9 H2   H2   H 0 1 N N N -12.795 -22.614 -42.865 3.613  2.770  1.140  H2   QJ9 55 
QJ9 H9   H9   H 0 1 N N N -17.069 -24.408 -38.067 7.314  -2.650 -0.748 H9   QJ9 56 
QJ9 H11  H11  H 0 1 N N N -18.836 -26.002 -41.632 10.197 0.237  0.461  H11  QJ9 57 
QJ9 H12  H12  H 0 1 N N N -16.873 -25.254 -42.947 8.420  1.839  1.003  H12  QJ9 58 
# 
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 
QJ9 C3  N1   DOUB Y N 1  
QJ9 C4  N1   SING Y N 2  
QJ9 C4  N3   SING N N 3  
QJ9 C13 N3   SING N N 4  
QJ9 N3  C17  SING N N 5  
QJ9 N2  C4   DOUB Y N 6  
QJ9 O1  C5   SING Y N 7  
QJ9 C3  C5   SING Y N 8  
QJ9 C5  C6   DOUB Y N 9  
QJ9 C8  C6   SING Y N 10 
QJ9 C6  H6   SING N N 11 
QJ9 C12 C7   SING Y N 12 
QJ9 O1  C7   SING Y N 13 
QJ9 C7  C8   DOUB Y N 14 
QJ9 C8  C9   SING Y N 15 
QJ9 C11 C10  SING Y N 16 
QJ9 C10 C9   DOUB Y N 17 
QJ9 C10 H10  SING N N 18 
QJ9 C13 C14  SING N N 19 
QJ9 C13 H13  SING N N 20 
QJ9 C13 H13A SING N N 21 
QJ9 C14 C15  SING N N 22 
QJ9 C16 C15  SING N N 23 
QJ9 C15 H15  SING N N 24 
QJ9 C15 H15A SING N N 25 
QJ9 C17 C16  SING N N 26 
QJ9 C17 H17  SING N N 27 
QJ9 C17 H17A SING N N 28 
QJ9 N5  C20  SING N N 29 
QJ9 C20 C19  DOUB Y N 30 
QJ9 C20 C21  SING Y N 31 
QJ9 C21 C22  DOUB Y N 32 
QJ9 C21 H21  SING N N 33 
QJ9 C22 C23  SING Y N 34 
QJ9 C22 H22  SING N N 35 
QJ9 C19 C24  SING Y N 36 
QJ9 C24 C23  DOUB Y N 37 
QJ9 C24 H24  SING N N 38 
QJ9 C25 C26  SING N N 39 
QJ9 C26 H26  SING N N 40 
QJ9 C26 H26A SING N N 41 
QJ9 C26 H26B SING N N 42 
QJ9 C25 N5   SING N N 43 
QJ9 C25 H25  SING N N 44 
QJ9 C25 H25A SING N N 45 
QJ9 C18 N5   SING N N 46 
QJ9 O2  C18  DOUB N N 47 
QJ9 C18 N4   SING N N 48 
QJ9 C23 H23  SING N N 49 
QJ9 N4  C19  SING N N 50 
QJ9 C14 N4   SING N N 51 
QJ9 C14 H14  SING N N 52 
QJ9 C16 H16  SING N N 53 
QJ9 C16 H16A SING N N 54 
QJ9 C1  N2   SING Y N 55 
QJ9 C1  C2   DOUB Y N 56 
QJ9 C1  H1   SING N N 57 
QJ9 C2  C3   SING Y N 58 
QJ9 C2  H2   SING N N 59 
QJ9 C9  H9   SING N N 60 
QJ9 C12 C11  DOUB Y N 61 
QJ9 C11 H11  SING N N 62 
QJ9 C12 H12  SING N N 63 
# 
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 
QJ9 SMILES           ACDLabs              12.01 "O=C2N(c1ccccc1N2C6CCCN(c3nccc(n3)c5oc4ccccc4c5)C6)CC"                                                                                                                              
QJ9 SMILES_CANONICAL CACTVS               3.370 "CCN1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16"                                                                                                                        
QJ9 SMILES           CACTVS               3.370 "CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16"                                                                                                                         
QJ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1c2ccccc2N(C1=O)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5"                                                                                                                          
QJ9 SMILES           "OpenEye OEToolkits" 1.7.0 "CCN1c2ccccc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5"                                                                                                                              
QJ9 InChI            InChI                1.03  "InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1" 
QJ9 InChIKey         InChI                1.03  NXTBLPPTZRPJCA-IBGZPJMESA-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 
QJ9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one" 
QJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-3-ethyl-benzimidazol-2-one"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QJ9 "Create component"     2011-02-01 RCSB 
QJ9 "Modify aromatic_flag" 2011-06-04 RCSB 
QJ9 "Modify descriptor"    2011-06-04 RCSB 
# 
