data_WBI
# 
_chem_comp.id                                    WBI 
_chem_comp.name                                  "N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-25 
_chem_comp.pdbx_modified_date                    2015-04-03 
_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                        374.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WBI 
_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        4CVA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
WBI C    C    C 0 1 N N N -4.322 -12.575 -52.507 8.431  -0.486 0.280  C    WBI 1  
WBI N    N    N 0 1 N N N -2.987 -14.488 -50.804 5.589  -0.832 -0.099 N    WBI 2  
WBI O    O    O 0 1 N N N -0.504 -21.787 -47.430 -1.399 2.840  0.855  O    WBI 3  
WBI C1   C1   C 0 1 N N N -4.648 -14.068 -52.602 7.549  -1.159 1.334  C1   WBI 4  
WBI N1   N1   N 0 1 N N N -0.341 -19.106 -46.887 -0.717 0.224  0.452  N1   WBI 5  
WBI O1   O1   O 0 1 N N N -0.204 -17.108 -45.647 -0.171 1.530  -1.260 O1   WBI 6  
WBI C2   C2   C 0 1 N N N -3.477 -14.921 -52.130 6.130  -0.590 1.244  C2   WBI 7  
WBI N2   N2   N 0 1 N N N 0.543  -22.451 -45.488 -3.586 2.501  0.649  N2   WBI 8  
WBI C3   C3   C 0 1 Y N N -2.425 -15.409 -49.848 4.255  -0.446 -0.176 C3   WBI 9  
WBI N3   N3   N 0 1 Y N N 3.677  -19.798 -40.317 -7.638 -2.295 -0.444 N3   WBI 10 
WBI C4   C4   C 0 1 Y N N -2.129 -16.807 -50.093 3.852  0.467  -1.147 C4   WBI 11 
WBI C5   C5   C 0 1 Y N N -1.566 -17.612 -49.064 2.533  0.851  -1.226 C5   WBI 12 
WBI C6   C6   C 0 1 Y N N -1.281 -17.029 -47.799 1.598  0.324  -0.330 C6   WBI 13 
WBI C7   C7   C 0 1 N N N -0.560 -17.729 -46.690 0.183  0.733  -0.412 C7   WBI 14 
WBI C8   C8   C 0 1 N N N 0.308  -20.006 -45.999 -2.038 0.689  0.442  C8   WBI 15 
WBI C9   C9   C 0 1 N N N 0.970  -19.718 -44.813 -3.073 -0.176 0.223  C9   WBI 16 
WBI C10  C10  C 0 1 N N N 1.444  -20.799 -43.941 -4.395 0.320  0.225  C10  WBI 17 
WBI C11  C11  C 0 1 N N N 1.204  -22.142 -44.295 -4.620 1.650  0.432  C11  WBI 18 
WBI C12  C12  C 0 1 N N N 0.083  -21.436 -46.387 -2.315 2.058  0.659  C12  WBI 19 
WBI C13  C13  C 0 1 Y N N 2.221  -20.446 -42.706 -5.535 -0.599 -0.010 C13  WBI 20 
WBI C14  C14  C 0 1 Y N N 2.380  -21.399 -41.660 -5.833 -1.619 0.898  C14  WBI 21 
WBI C15  C15  C 0 1 Y N N 3.111  -21.043 -40.488 -6.903 -2.452 0.641  C15  WBI 22 
WBI C16  C16  C 0 1 Y N N 3.518  -18.877 -41.339 -7.390 -1.345 -1.326 C16  WBI 23 
WBI C17  C17  C 0 1 Y N N 2.805  -19.152 -42.541 -6.340 -0.469 -1.146 C17  WBI 24 
WBI C18  C18  C 0 1 Y N N -1.590 -15.670 -47.557 2.007  -0.592 0.644  C18  WBI 25 
WBI C19  C19  C 0 1 Y N N -2.145 -14.877 -48.550 3.326  -0.977 0.714  C19  WBI 26 
WBI C20  C20  C 0 1 N N N -2.699 -13.044 -50.646 6.393  -0.156 -1.125 C20  WBI 27 
WBI C21  C21  C 0 1 N N N -3.872 -12.190 -51.099 7.819  -0.711 -1.106 C21  WBI 28 
WBI H1   H1   H 0 1 N N N -3.516 -12.339 -53.217 8.489  0.584  0.482  H1   WBI 29 
WBI H2   H2   H 0 1 N N N -5.220 -11.996 -52.766 9.431  -0.918 0.311  H2   WBI 30 
WBI H11  H11  H 0 1 N N N -5.525 -14.284 -51.974 7.522  -2.234 1.154  H11  WBI 31 
WBI H21  H21  H 0 1 N N N -4.876 -14.319 -53.648 7.956  -0.965 2.327  H21  WBI 32 
WBI HN1  HN1  H 0 1 N N N -0.679 -19.493 -47.745 -0.450 -0.464 1.081  HN1  WBI 33 
WBI H12  H12  H 0 1 N N N -3.803 -15.970 -52.065 6.156  0.482  1.438  H12  WBI 34 
WBI H22  H22  H 0 1 N N N -2.657 -14.836 -52.859 5.496  -1.078 1.985  H22  WBI 35 
WBI HN2  HN2  H 0 1 N N N 0.387  -23.411 -45.720 -3.765 3.444  0.795  HN2  WBI 36 
WBI H4   H4   H 0 1 N N N -2.337 -17.239 -51.061 4.575  0.874  -1.838 H4   WBI 37 
WBI H5   H5   H 0 1 N N N -1.357 -18.656 -49.242 2.220  1.559  -1.979 H5   WBI 38 
WBI H9   H9   H 0 1 N N N 1.138  -18.689 -44.530 -2.882 -1.225 0.056  H9   WBI 39 
WBI H11A H11A H 0 0 N N N 1.532  -22.937 -43.641 -5.631 2.029  0.425  H11A WBI 40 
WBI H14  H14  H 0 1 N N N 1.950  -22.385 -41.753 -5.236 -1.754 1.787  H14  WBI 41 
WBI H15  H15  H 0 1 N N N 3.225  -21.777 -39.704 -7.141 -3.243 1.337  H15  WBI 42 
WBI H16  H16  H 0 1 N N N 3.958  -17.898 -41.218 -8.018 -1.253 -2.200 H16  WBI 43 
WBI H17  H17  H 0 1 N N N 2.708  -18.400 -43.310 -6.143 0.306  -1.872 H17  WBI 44 
WBI H18  H18  H 0 1 N N N -1.391 -15.244 -46.585 1.287  -1.001 1.337  H18  WBI 45 
WBI H19  H19  H 0 1 N N N -2.369 -13.842 -48.340 3.641  -1.688 1.463  H19  WBI 46 
WBI H120 H120 H 0 0 N N N -1.816 -12.787 -51.249 5.950  -0.328 -2.106 H120 WBI 47 
WBI H220 H220 H 0 0 N N N -2.492 -12.834 -49.586 6.418  0.914  -0.920 H220 WBI 48 
WBI H121 H121 H 0 0 N N N -3.569 -11.133 -51.095 8.420  -0.199 -1.857 H121 WBI 49 
WBI H221 H221 H 0 0 N N N -4.711 -12.333 -50.402 7.797  -1.779 -1.324 H221 WBI 50 
# 
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 
WBI C1  C    SING N N 1  
WBI C1  C2   SING N N 2  
WBI C   C21  SING N N 3  
WBI C2  N    SING N N 4  
WBI C21 C20  SING N N 5  
WBI N   C20  SING N N 6  
WBI N   C3   SING N N 7  
WBI C4  C3   DOUB Y N 8  
WBI C4  C5   SING Y N 9  
WBI C3  C19  SING Y N 10 
WBI C5  C6   DOUB Y N 11 
WBI C19 C18  DOUB Y N 12 
WBI C6  C18  SING Y N 13 
WBI C6  C7   SING N N 14 
WBI O   C12  DOUB N N 15 
WBI N1  C7   SING N N 16 
WBI N1  C8   SING N N 17 
WBI C7  O1   DOUB N N 18 
WBI C12 C8   SING N N 19 
WBI C12 N2   SING N N 20 
WBI C8  C9   DOUB N N 21 
WBI N2  C11  SING N N 22 
WBI C9  C10  SING N N 23 
WBI C11 C10  DOUB N N 24 
WBI C10 C13  SING N N 25 
WBI C13 C17  DOUB Y N 26 
WBI C13 C14  SING Y N 27 
WBI C17 C16  SING Y N 28 
WBI C14 C15  DOUB Y N 29 
WBI C16 N3   DOUB Y N 30 
WBI C15 N3   SING Y N 31 
WBI C   H1   SING N N 32 
WBI C   H2   SING N N 33 
WBI C1  H11  SING N N 34 
WBI C1  H21  SING N N 35 
WBI N1  HN1  SING N N 36 
WBI C2  H12  SING N N 37 
WBI C2  H22  SING N N 38 
WBI N2  HN2  SING N N 39 
WBI C4  H4   SING N N 40 
WBI C5  H5   SING N N 41 
WBI C9  H9   SING N N 42 
WBI C11 H11A SING N N 43 
WBI C14 H14  SING N N 44 
WBI C15 H15  SING N N 45 
WBI C16 H16  SING N N 46 
WBI C17 H17  SING N N 47 
WBI C18 H18  SING N N 48 
WBI C19 H19  SING N N 49 
WBI C20 H120 SING N N 50 
WBI C20 H220 SING N N 51 
WBI C21 H121 SING N N 52 
WBI C21 H221 SING N N 53 
# 
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 
WBI SMILES           ACDLabs              12.01 "O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCCCC4"                                                                                                          
WBI InChI            InChI                1.03  "InChI=1S/C22H22N4O2/c27-21(17-4-6-19(7-5-17)26-12-2-1-3-13-26)25-20-14-18(15-24-22(20)28)16-8-10-23-11-9-16/h4-11,14-15H,1-3,12-13H2,(H,24,28)(H,25,27)" 
WBI InChIKey         InChI                1.03  ABBVAIMDGQMDHS-UHFFFAOYSA-N                                                                                                                               
WBI SMILES_CANONICAL CACTVS               3.385 "O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4ccncc4"                                                                                                          
WBI SMILES           CACTVS               3.385 "O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4ccncc4"                                                                                                          
WBI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NC2=CC(=CNC2=O)c3ccncc3)N4CCCCC4"                                                                                                          
WBI SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NC2=CC(=CNC2=O)c3ccncc3)N4CCCCC4"                                                                                                          
# 
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 
WBI "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide"         
WBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-oxidanylidene-5-pyridin-4-yl-1H-pyridin-3-yl)-4-piperidin-1-yl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WBI "Create component" 2014-03-25 EBI  
WBI "Initial release"  2015-04-08 RCSB 
# 
