data_4K0 # _chem_comp.id 4K0 _chem_comp.name "4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 N8" _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 2014-09-05 _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 352.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K0 _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 4AOI _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 4K0 N23 N23 N 0 1 N N N 19.429 80.596 -1.781 -7.691 2.592 -0.050 N23 4K0 1 4K0 C22 C22 C 0 1 N N N 19.243 80.802 -0.655 -6.743 1.967 -0.017 C22 4K0 2 4K0 C19 C19 C 0 1 Y N N 19.032 81.049 0.706 -5.548 1.179 0.024 C19 4K0 3 4K0 C20 C20 C 0 1 Y N N 19.503 82.260 1.298 -4.393 1.625 -0.624 C20 4K0 4 4K0 C18 C18 C 0 1 Y N N 18.346 80.094 1.526 -5.534 -0.034 0.719 C18 4K0 5 4K0 C17 C17 C 0 1 Y N N 18.138 80.348 2.921 -4.385 -0.791 0.758 C17 4K0 6 4K0 C16 C16 C 0 1 Y N N 18.611 81.568 3.527 -3.234 -0.347 0.106 C16 4K0 7 4K0 C21 C21 C 0 1 Y N N 19.296 82.518 2.689 -3.245 0.866 -0.583 C21 4K0 8 4K0 C12 C12 C 0 1 Y N N 18.424 81.877 4.985 -1.997 -1.163 0.150 C12 4K0 9 4K0 N15 N15 N 0 1 Y N N 18.848 83.092 5.440 -0.908 -0.747 -0.466 N15 4K0 10 4K0 N7 N7 N 0 1 Y N N 18.677 83.327 6.709 0.245 -1.536 -0.407 N7 4K0 11 4K0 C8 C8 C 0 1 Y N N 18.106 82.445 7.606 0.225 -2.725 0.286 C8 4K0 12 4K0 N14 N14 N 0 1 Y N N 17.656 81.218 7.246 -0.896 -3.121 0.900 N14 4K0 13 4K0 C13 C13 C 0 1 Y N N 17.824 80.939 5.909 -1.979 -2.387 0.856 C13 4K0 14 4K0 C11 C11 C 0 1 Y N N 18.986 84.426 7.470 1.500 -1.414 -0.909 C11 4K0 15 4K0 N10 N10 N 0 1 Y N N 18.623 84.187 8.691 2.177 -2.469 -0.533 N10 4K0 16 4K0 N9 N9 N 0 1 Y N N 18.094 82.997 8.772 1.435 -3.249 0.172 N9 4K0 17 4K0 C24 C24 C 0 1 N N N 19.640 85.718 6.993 2.018 -0.274 -1.747 C24 4K0 18 4K0 C25 C25 C 0 1 Y N N 21.162 85.628 7.051 2.597 0.788 -0.847 C25 4K0 19 4K0 C26 C26 C 0 1 Y N N 21.956 85.759 8.185 1.964 1.880 -0.389 C26 4K0 20 4K0 C1 C1 C 0 1 Y N N 22.064 85.398 5.964 3.954 0.822 -0.299 C1 4K0 21 4K0 C6 C6 C 0 1 Y N N 21.856 85.187 4.565 5.068 -0.014 -0.400 C6 4K0 22 4K0 C5 C5 C 0 1 Y N N 23.026 84.984 3.751 6.217 0.351 0.277 C5 4K0 23 4K0 C2 C2 C 0 1 Y N N 23.359 85.397 6.473 4.034 1.993 0.479 C2 4K0 24 4K0 N27 N27 N 0 1 Y N N 23.288 85.617 7.823 2.809 2.611 0.402 N27 4K0 25 4K0 N3 N3 N 0 1 Y N N 24.491 85.210 5.733 5.164 2.292 1.107 N3 4K0 26 4K0 C4 C4 C 0 1 Y N N 24.315 85.005 4.380 6.225 1.518 1.025 C4 4K0 27 4K0 H20 H20 H 0 1 N N N 20.020 82.987 0.690 -4.402 2.563 -1.158 H20 4K0 28 4K0 H18 H18 H 0 1 N N N 17.983 79.176 1.089 -6.425 -0.377 1.225 H18 4K0 29 4K0 H21 H21 H 0 1 N N N 19.659 83.440 3.118 -2.353 1.210 -1.085 H21 4K0 30 4K0 H17 H17 H 0 1 N N N 17.621 79.617 3.525 -4.374 -1.728 1.295 H17 4K0 31 4K0 H13 H13 H 0 1 N N N 17.495 79.981 5.534 -2.871 -2.723 1.363 H13 4K0 32 4K0 H241 H241 H 0 0 N N N 19.333 85.912 5.955 2.793 -0.641 -2.420 H241 4K0 33 4K0 H242 H242 H 0 0 N N N 19.306 86.546 7.635 1.201 0.150 -2.330 H242 4K0 34 4K0 H26 H26 H 0 1 N N N 21.594 85.942 9.186 0.941 2.143 -0.613 H26 4K0 35 4K0 H27 H27 H 0 1 N N N 24.069 85.667 8.446 2.577 3.442 0.845 H27 4K0 36 4K0 H6 H6 H 0 1 N N N 20.864 85.180 4.138 5.034 -0.918 -0.989 H6 4K0 37 4K0 H5 H5 H 0 1 N N N 22.935 84.819 2.688 7.100 -0.269 0.224 H5 4K0 38 4K0 H4 H4 H 0 1 N N N 25.190 84.853 3.765 7.125 1.800 1.552 H4 4K0 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 4K0 N23 C22 TRIP N N 1 4K0 C22 C19 SING N N 2 4K0 C19 C20 SING Y N 3 4K0 C19 C18 DOUB Y N 4 4K0 C20 C21 DOUB Y N 5 4K0 C18 C17 SING Y N 6 4K0 C17 C16 DOUB Y N 7 4K0 C16 C21 SING Y N 8 4K0 C16 C12 SING N N 9 4K0 C12 N15 DOUB Y N 10 4K0 C12 C13 SING Y N 11 4K0 N15 N7 SING Y N 12 4K0 N7 C8 SING Y N 13 4K0 N7 C11 SING Y N 14 4K0 C8 N14 SING Y N 15 4K0 C8 N9 DOUB Y N 16 4K0 N14 C13 DOUB Y N 17 4K0 C11 N10 DOUB Y N 18 4K0 C11 C24 SING N N 19 4K0 N10 N9 SING Y N 20 4K0 C24 C25 SING N N 21 4K0 C25 C26 DOUB Y N 22 4K0 C25 C1 SING Y N 23 4K0 C26 N27 SING Y N 24 4K0 C1 C6 SING Y N 25 4K0 C1 C2 DOUB Y N 26 4K0 C6 C5 DOUB Y N 27 4K0 C5 C4 SING Y N 28 4K0 C2 N27 SING Y N 29 4K0 C2 N3 SING Y N 30 4K0 N3 C4 DOUB Y N 31 4K0 C20 H20 SING N N 32 4K0 C18 H18 SING N N 33 4K0 C21 H21 SING N N 34 4K0 C17 H17 SING N N 35 4K0 C13 H13 SING N N 36 4K0 C24 H241 SING N N 37 4K0 C24 H242 SING N N 38 4K0 C26 H26 SING N N 39 4K0 N27 H27 SING N N 40 4K0 C6 H6 SING N N 41 4K0 C5 H5 SING N N 42 4K0 C4 H4 SING N N 43 # 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 4K0 SMILES ACDLabs 12.01 "N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5" 4K0 InChI InChI 1.03 "InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)" 4K0 InChIKey InChI 1.03 JJWKCZCBEYPJAJ-UHFFFAOYSA-N 4K0 SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2" 4K0 SMILES CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2" 4K0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N" 4K0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#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 4K0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile" 4K0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4K0 "Create component" 2012-03-27 EBI 4K0 "Initial release" 2012-09-21 RCSB 4K0 "Modify descriptor" 2014-09-05 RCSB #