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 #