data_LKB # _chem_comp.id LKB _chem_comp.name "~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2016-06-03 _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 339.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 5L4Q _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 LKB N4 N1 N 0 1 N N N -16.314 5.436 -25.914 ? ? ? N4 LKB 1 LKB C19 C1 C 0 1 N N N -16.707 4.365 -25.943 ? ? ? C19 LKB 2 LKB C16 C2 C 0 1 Y N N -17.198 3.011 -26.021 ? ? ? C16 LKB 3 LKB C15 C3 C 0 1 Y N N -17.554 2.328 -24.865 ? ? ? C15 LKB 4 LKB C14 C4 C 0 1 Y N N -18.010 1.025 -24.944 ? ? ? C14 LKB 5 LKB C17 C5 C 0 1 Y N N -17.311 2.376 -27.250 ? ? ? C17 LKB 6 LKB C18 C6 C 0 1 Y N N -17.767 1.072 -27.319 ? ? ? C18 LKB 7 LKB C13 C7 C 0 1 Y N N -18.121 0.368 -26.169 ? ? ? C13 LKB 8 LKB C10 C8 C 0 1 Y N N -18.576 -1.043 -26.239 ? ? ? C10 LKB 9 LKB C9 C9 C 0 1 Y N N -18.454 -1.894 -25.140 ? ? ? C9 LKB 10 LKB N3 N2 N 0 1 Y N N -18.836 -3.178 -25.123 ? ? ? N3 LKB 11 LKB C11 C10 C 0 1 Y N N -19.136 -1.558 -27.413 ? ? ? C11 LKB 12 LKB C12 C11 C 0 1 Y N N -19.547 -2.890 -27.441 ? ? ? C12 LKB 13 LKB C8 C12 C 0 1 Y N N -19.365 -3.627 -26.265 ? ? ? C8 LKB 14 LKB N2 N3 N 0 1 Y N N -19.829 -4.889 -26.505 ? ? ? N2 LKB 15 LKB C7 C13 C 0 1 Y N N -20.288 -4.939 -27.791 ? ? ? C7 LKB 16 LKB C6 C14 C 0 1 Y N N -20.159 -3.733 -28.476 ? ? ? C6 LKB 17 LKB N1 N4 N 0 1 N N N -20.494 -3.350 -29.781 ? ? ? N1 LKB 18 LKB C5 C15 C 0 1 N N N -20.919 -4.236 -30.743 ? ? ? C5 LKB 19 LKB O O1 O 0 1 N N N -21.027 -5.440 -30.531 ? ? ? O LKB 20 LKB C2 C16 C 0 1 Y N N -21.251 -3.658 -32.080 ? ? ? C2 LKB 21 LKB C1 C17 C 0 1 Y N N -20.556 -2.581 -32.608 ? ? ? C1 LKB 22 LKB C3 C18 C 0 1 Y N N -22.276 -4.193 -32.849 ? ? ? C3 LKB 23 LKB N N5 N 0 1 Y N N -22.622 -3.729 -34.056 ? ? ? N LKB 24 LKB C4 C19 C 0 1 Y N N -21.930 -2.689 -34.535 ? ? ? C4 LKB 25 LKB C C20 C 0 1 Y N N -20.897 -2.087 -33.851 ? ? ? C LKB 26 LKB H10 H1 H 0 1 N N N -17.475 2.815 -23.904 ? ? ? H10 LKB 27 LKB H9 H2 H 0 1 N N N -18.286 0.505 -24.038 ? ? ? H9 LKB 28 LKB H11 H3 H 0 1 N N N -17.042 2.901 -28.155 ? ? ? H11 LKB 29 LKB H12 H4 H 0 1 N N N -17.850 0.590 -28.282 ? ? ? H12 LKB 30 LKB H7 H5 H 0 1 N N N -18.020 -1.488 -24.238 ? ? ? H7 LKB 31 LKB H8 H6 H 0 1 N N N -19.248 -0.932 -28.286 ? ? ? H8 LKB 32 LKB H6 H7 H 0 1 N N N -19.832 -5.646 -25.852 ? ? ? H6 LKB 33 LKB H5 H8 H 0 1 N N N -20.711 -5.829 -28.234 ? ? ? H5 LKB 34 LKB H4 H9 H 0 1 N N N -20.420 -2.383 -30.026 ? ? ? H4 LKB 35 LKB H1 H10 H 0 1 N N N -19.750 -2.130 -32.048 ? ? ? H1 LKB 36 LKB H2 H11 H 0 1 N N N -22.826 -5.032 -32.450 ? ? ? H2 LKB 37 LKB H3 H12 H 0 1 N N N -22.195 -2.302 -35.508 ? ? ? H3 LKB 38 LKB H H13 H 0 1 N N N -20.366 -1.248 -34.277 ? ? ? H LKB 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 LKB C4 N DOUB Y N 1 LKB C4 C SING Y N 2 LKB N C3 SING Y N 3 LKB C C1 DOUB Y N 4 LKB C3 C2 DOUB Y N 5 LKB C1 C2 SING Y N 6 LKB C2 C5 SING N N 7 LKB C5 O DOUB N N 8 LKB C5 N1 SING N N 9 LKB N1 C6 SING N N 10 LKB C6 C7 DOUB Y N 11 LKB C6 C12 SING Y N 12 LKB C7 N2 SING Y N 13 LKB C12 C11 DOUB Y N 14 LKB C12 C8 SING Y N 15 LKB C11 C10 SING Y N 16 LKB C18 C17 DOUB Y N 17 LKB C18 C13 SING Y N 18 LKB C17 C16 SING Y N 19 LKB N2 C8 SING Y N 20 LKB C8 N3 DOUB Y N 21 LKB C10 C13 SING N N 22 LKB C10 C9 DOUB Y N 23 LKB C13 C14 DOUB Y N 24 LKB C16 C19 SING N N 25 LKB C16 C15 DOUB Y N 26 LKB C19 N4 TRIP N N 27 LKB C9 N3 SING Y N 28 LKB C14 C15 SING Y N 29 LKB C15 H10 SING N N 30 LKB C14 H9 SING N N 31 LKB C17 H11 SING N N 32 LKB C18 H12 SING N N 33 LKB C9 H7 SING N N 34 LKB C11 H8 SING N N 35 LKB N2 H6 SING N N 36 LKB C7 H5 SING N N 37 LKB N1 H4 SING N N 38 LKB C1 H1 SING N N 39 LKB C3 H2 SING N N 40 LKB C4 H3 SING N N 41 LKB C H 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 LKB InChI InChI 1.03 "InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)" LKB InChIKey InChI 1.03 JTSLALYXYSRPGW-UHFFFAOYSA-N LKB SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4" LKB SMILES CACTVS 3.385 "O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4" LKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N" LKB SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N" # _pdbx_chem_comp_identifier.comp_id LKB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKB "Create component" 2016-05-26 EBI LKB "Initial release" 2016-06-08 RCSB ##