data_2YK # _chem_comp.id 2YK _chem_comp.name "6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-16 _chem_comp.pdbx_modified_date 2014-08-29 _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 368.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YK _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 4PY1 _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 2YK N3 N3 N 0 1 Y N N 9.365 -11.398 16.279 -3.784 -1.527 1.015 N3 2YK 1 2YK C4 C4 C 0 1 Y N N 7.251 -9.808 17.842 -2.752 1.189 -1.413 C4 2YK 2 2YK N2 N2 N 0 1 Y N N 6.239 -8.996 18.182 -3.394 2.299 -1.665 N2 2YK 3 2YK C7 C7 C 0 1 Y N N 9.632 -8.628 12.807 0.380 -1.903 -0.524 C7 2YK 4 2YK C6 C6 C 0 1 Y N N 10.335 -10.818 14.398 -1.922 -2.554 0.837 C6 2YK 5 2YK C9 C9 C 0 1 Y N N 11.096 -10.591 13.214 -0.819 -3.427 0.889 C9 2YK 6 2YK C13 C13 C 0 1 Y N N 5.516 -5.217 14.166 3.708 1.734 1.203 C13 2YK 7 2YK C8 C8 C 0 1 Y N N 10.748 -9.505 12.426 0.315 -3.101 0.215 C8 2YK 8 2YK N5 N5 N 0 1 Y N N 9.280 -9.876 14.667 -1.828 -1.393 0.108 N5 2YK 9 2YK C16 C16 C 0 1 N N N 8.943 -5.488 16.150 5.460 0.842 -2.379 C16 2YK 10 2YK C17 C17 C 0 1 N N N 3.343 -5.842 11.376 2.641 2.415 3.591 C17 2YK 11 2YK O2 O2 O 0 1 N N N 3.981 -5.466 12.547 2.005 1.388 2.827 O2 2YK 12 2YK C12 C12 C 0 1 Y N N 5.331 -5.679 12.859 2.568 1.070 1.630 C12 2YK 13 2YK C11 C11 C 0 1 Y N N 6.433 -6.249 12.125 2.001 0.083 0.839 C11 2YK 14 2YK C14 C14 C 0 1 Y N N 6.739 -5.265 14.766 4.283 1.414 -0.014 C14 2YK 15 2YK C15 C15 C 0 1 Y N N 7.855 -5.820 14.089 3.724 0.426 -0.806 C15 2YK 16 2YK O1 O1 O 0 1 N N N 9.054 -5.763 14.754 4.291 0.112 -2.003 O1 2YK 17 2YK C10 C10 C 0 1 Y N N 7.732 -6.357 12.747 2.575 -0.240 -0.382 C10 2YK 18 2YK S S S 0 1 N N N 9.085 -7.166 11.855 1.858 -1.493 -1.391 S 2YK 19 2YK N4 N4 N 0 1 Y N N 10.341 -11.733 15.401 -3.135 -2.581 1.367 N4 2YK 20 2YK N6 N6 N 0 1 Y N N 8.942 -8.841 13.897 -0.648 -1.086 -0.572 N6 2YK 21 2YK C5 C5 C 0 1 Y N N 8.708 -10.254 15.868 -3.030 -0.766 0.244 C5 2YK 22 2YK C3 C3 C 0 1 Y N N 7.653 -9.560 16.504 -3.418 0.528 -0.360 C3 2YK 23 2YK C2 C2 C 0 1 Y N N 6.829 -8.498 16.021 -4.487 1.299 -0.001 C2 2YK 24 2YK N1 N1 N 0 1 Y N N 5.987 -8.217 17.071 -4.482 2.394 -0.789 N1 2YK 25 2YK C1 C1 C 0 1 N N N 4.898 -7.249 17.097 -5.455 3.489 -0.743 C1 2YK 26 2YK H1 H1 H 0 1 N N N 7.696 -10.545 18.494 -1.869 0.838 -1.924 H1 2YK 27 2YK H2 H2 H 0 1 N N N 11.914 -11.241 12.941 -0.873 -4.344 1.457 H2 2YK 28 2YK H3 H3 H 0 1 N N N 4.674 -4.815 14.710 4.145 2.506 1.819 H3 2YK 29 2YK H4 H4 H 0 1 N N N 11.303 -9.301 11.522 1.169 -3.761 0.246 H4 2YK 30 2YK H5 H5 H 0 1 N N N 9.946 -5.461 16.600 6.241 0.685 -1.635 H5 2YK 31 2YK H6 H6 H 0 1 N N N 8.450 -4.515 16.294 5.809 0.494 -3.351 H6 2YK 32 2YK H7 H7 H 0 1 N N N 8.346 -6.276 16.633 5.222 1.904 -2.437 H7 2YK 33 2YK H8 H8 H 0 1 N N N 2.286 -5.541 11.421 3.665 2.117 3.818 H8 2YK 34 2YK H9 H9 H 0 1 N N N 3.828 -5.350 10.520 2.651 3.341 3.017 H9 2YK 35 2YK H10 H10 H 0 1 N N N 3.408 -6.934 11.257 2.093 2.569 4.520 H10 2YK 36 2YK H11 H11 H 0 1 N N N 6.288 -6.595 11.112 1.113 -0.434 1.172 H11 2YK 37 2YK H12 H12 H 0 1 N N N 6.859 -4.877 15.767 5.168 1.936 -0.346 H12 2YK 38 2YK H13 H13 H 0 1 N N N 6.860 -8.024 15.051 -5.202 1.076 0.777 H13 2YK 39 2YK H14 H14 H 0 1 N N N 4.398 -7.285 18.076 -5.110 4.252 -0.046 H14 2YK 40 2YK H15 H15 H 0 1 N N N 5.301 -6.239 16.928 -5.558 3.925 -1.737 H15 2YK 41 2YK H16 H16 H 0 1 N N N 4.173 -7.492 16.306 -6.420 3.105 -0.413 H16 2YK 42 # 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 2YK C17 O2 SING N N 1 2YK S C10 SING N N 2 2YK S C7 SING N N 3 2YK C11 C10 DOUB Y N 4 2YK C11 C12 SING Y N 5 2YK C8 C7 SING Y N 6 2YK C8 C9 DOUB Y N 7 2YK O2 C12 SING N N 8 2YK C10 C15 SING Y N 9 2YK C7 N6 DOUB Y N 10 2YK C12 C13 DOUB Y N 11 2YK C9 C6 SING Y N 12 2YK N6 N5 SING Y N 13 2YK C15 O1 SING N N 14 2YK C15 C14 DOUB Y N 15 2YK C13 C14 SING Y N 16 2YK C6 N5 SING Y N 17 2YK C6 N4 DOUB Y N 18 2YK N5 C5 SING Y N 19 2YK O1 C16 SING N N 20 2YK N4 N3 SING Y N 21 2YK C5 N3 DOUB Y N 22 2YK C5 C3 SING N N 23 2YK C2 C3 DOUB Y N 24 2YK C2 N1 SING Y N 25 2YK C3 C4 SING Y N 26 2YK N1 C1 SING N N 27 2YK N1 N2 SING Y N 28 2YK C4 N2 DOUB Y N 29 2YK C4 H1 SING N N 30 2YK C9 H2 SING N N 31 2YK C13 H3 SING N N 32 2YK C8 H4 SING N N 33 2YK C16 H5 SING N N 34 2YK C16 H6 SING N N 35 2YK C16 H7 SING N N 36 2YK C17 H8 SING N N 37 2YK C17 H9 SING N N 38 2YK C17 H10 SING N N 39 2YK C11 H11 SING N N 40 2YK C14 H12 SING N N 41 2YK C2 H13 SING N N 42 2YK C1 H14 SING N N 43 2YK C1 H15 SING N N 44 2YK C1 H16 SING N N 45 # 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 2YK SMILES ACDLabs 12.01 "n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC" 2YK InChI InChI 1.03 "InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3" 2YK InChIKey InChI 1.03 RAHGVIZTQAHVRX-UHFFFAOYSA-N 2YK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1" 2YK SMILES CACTVS 3.385 "COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1" 2YK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC" 2YK SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC" # 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 2YK "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine" 2YK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2YK "Create component" 2014-04-16 RCSB 2YK "Initial release" 2014-09-03 RCSB #