data_HKG # _chem_comp.id HKG _chem_comp.name ;1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N7 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AR453588 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 519.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKG _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 6E0I _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 HKG C18 C1 C 0 1 Y N N 8.193 -0.150 -22.711 3.286 -0.343 0.013 C18 HKG 1 HKG N5 N1 N 0 1 Y N N 8.523 3.388 -19.377 -1.329 -0.815 -0.816 N5 HKG 2 HKG C13 C2 C 0 1 Y N N 6.511 -0.058 -13.074 -1.720 5.670 -0.819 C13 HKG 3 HKG C12 C3 C 0 1 Y N N 7.754 -0.002 -13.723 -1.643 4.522 -1.585 C12 HKG 4 HKG C16 C4 C 0 1 Y N N 7.827 0.918 -20.879 1.094 0.112 0.072 C16 HKG 5 HKG C15 C5 C 0 1 Y N N 5.414 0.818 -14.953 -2.261 4.464 1.067 C15 HKG 6 HKG C11 C6 C 0 1 Y N N 7.807 0.482 -15.040 -1.887 3.294 -0.989 C11 HKG 7 HKG C10 C7 C 0 1 Y N N 6.622 0.908 -15.665 -2.202 3.268 0.366 C10 HKG 8 HKG C22 C8 C 0 1 N N N 8.432 -1.055 -25.113 5.301 -1.234 1.151 C22 HKG 9 HKG C6 C9 C 0 1 Y N N 8.860 4.473 -18.635 -2.461 -1.316 -1.275 C6 HKG 10 HKG C1 C10 C 0 1 Y N N 8.466 4.582 -17.299 -3.674 -0.702 -1.001 C1 HKG 11 HKG C4 C11 C 0 1 Y N N 7.795 2.384 -18.812 -1.302 0.284 -0.081 C4 HKG 12 HKG C21 C12 C 0 1 N N N 8.199 -1.383 -23.611 4.723 -0.056 0.363 C21 HKG 13 HKG C2 C13 C 0 1 Y N N 7.708 3.558 -16.708 -3.690 0.460 -0.229 C2 HKG 14 HKG C3 C14 C 0 1 Y N N 7.369 2.430 -17.474 -2.483 0.958 0.237 C3 HKG 15 HKG N7 N2 N 0 1 N N N 7.455 1.258 -19.599 -0.080 0.775 0.382 N7 HKG 16 HKG S8 S1 S 0 1 N N N 8.933 6.022 -16.398 -5.177 -1.381 -1.620 S8 HKG 17 HKG O9 O1 O 0 1 N N N 6.616 1.384 -16.963 -2.449 2.088 0.993 O9 HKG 18 HKG N14 N3 N 0 1 Y N N 5.355 0.346 -13.675 -2.016 5.610 0.464 N14 HKG 19 HKG N17 N4 N 0 1 Y N N 7.719 -0.244 -21.484 2.318 0.442 0.427 N17 HKG 20 HKG N19 N5 N 0 1 Y N N 8.678 0.980 -23.176 2.965 -1.372 -0.715 N19 HKG 21 HKG S20 S2 S 0 1 Y N N 8.532 2.113 -21.911 1.274 -1.317 -0.873 S20 HKG 22 HKG C23 C15 C 0 1 N N N 8.697 -2.302 -26.001 6.751 -0.924 1.535 C23 HKG 23 HKG N24 N6 N 0 1 N N N 9.745 -3.123 -25.349 7.501 -0.586 0.318 N24 HKG 24 HKG C25 C16 C 0 1 N N N 9.361 -3.652 -24.020 6.984 0.472 -0.560 C25 HKG 25 HKG C26 C17 C 0 1 N N N 9.195 -2.442 -23.066 5.531 0.147 -0.921 C26 HKG 26 HKG C27 C18 C 0 1 Y N N 10.054 5.479 -15.126 -5.749 -2.369 -0.278 C27 HKG 27 HKG N28 N7 N 0 1 Y N N 10.590 4.225 -15.217 -4.995 -2.508 0.802 N28 HKG 28 HKG C29 C19 C 0 1 Y N N 11.447 3.793 -14.246 -5.386 -3.239 1.829 C29 HKG 29 HKG C30 C20 C 0 1 Y N N 11.799 4.600 -13.154 -6.603 -3.890 1.812 C30 HKG 30 HKG C31 C21 C 0 1 Y N N 11.249 5.889 -13.065 -7.424 -3.770 0.698 C31 HKG 31 HKG C32 C22 C 0 1 Y N N 10.364 6.339 -14.059 -6.990 -2.992 -0.361 C32 HKG 32 HKG C33 C23 C 0 1 N N N 10.958 -3.379 -25.931 8.643 -1.234 0.013 C33 HKG 33 HKG C34 C24 C 0 1 N N N 12.004 -4.238 -25.214 9.100 -2.394 0.859 C34 HKG 34 HKG O35 O2 O 0 1 N N N 11.276 -2.942 -27.039 9.302 -0.884 -0.943 O35 HKG 35 HKG C36 C25 C 0 1 N N N 4.088 1.250 -15.563 -2.595 4.450 2.537 C36 HKG 36 HKG H1 H1 H 0 1 N N N 6.468 -0.434 -12.063 -1.531 6.629 -1.278 H1 HKG 37 HKG H2 H2 H 0 1 N N N 8.653 -0.325 -13.219 -1.395 4.580 -2.634 H2 HKG 38 HKG H3 H3 H 0 1 N N N 8.748 0.527 -15.567 -1.834 2.381 -1.563 H3 HKG 39 HKG H4 H4 H 0 1 N N N 9.301 -0.385 -25.190 4.711 -1.392 2.054 H4 HKG 40 HKG H5 H5 H 0 1 N N N 7.538 -0.541 -25.497 5.272 -2.132 0.535 H5 HKG 41 HKG H6 H6 H 0 1 N N N 9.442 5.264 -19.084 -2.442 -2.215 -1.873 H6 HKG 42 HKG H7 H7 H 0 1 N N N 7.197 -1.832 -23.542 4.775 0.848 0.971 H7 HKG 43 HKG H8 H8 H 0 1 N N N 7.390 3.637 -15.679 -4.620 0.959 -0.000 H8 HKG 44 HKG H9 H9 H 0 1 N N N 6.845 0.603 -19.152 -0.055 1.581 0.922 H9 HKG 45 HKG H10 H10 H 0 1 N N N 9.040 -1.984 -26.997 6.774 -0.080 2.225 H10 HKG 46 HKG H11 H11 H 0 1 N N N 7.773 -2.890 -26.102 7.198 -1.798 2.009 H11 HKG 47 HKG H12 H12 H 0 1 N N N 8.412 -4.204 -24.095 7.025 1.430 -0.041 H12 HKG 48 HKG H13 H13 H 0 1 N N N 10.146 -4.323 -23.642 7.584 0.520 -1.468 H13 HKG 49 HKG H14 H14 H 0 1 N N N 8.826 -2.806 -22.096 5.500 -0.765 -1.518 H14 HKG 50 HKG H15 H15 H 0 1 N N N 10.176 -1.965 -22.929 5.104 0.971 -1.492 H15 HKG 51 HKG H16 H16 H 0 1 N N N 11.866 2.801 -14.321 -4.745 -3.330 2.693 H16 HKG 52 HKG H17 H17 H 0 1 N N N 12.479 4.237 -12.397 -6.914 -4.487 2.657 H17 HKG 53 HKG H18 H18 H 0 1 N N N 11.505 6.532 -12.236 -8.381 -4.269 0.660 H18 HKG 54 HKG H19 H19 H 0 1 N N N 9.930 7.327 -14.004 -7.605 -2.874 -1.241 H19 HKG 55 HKG H20 H20 H 0 1 N N N 12.903 -4.321 -25.842 8.688 -3.321 0.459 H20 HKG 56 HKG H21 H21 H 0 1 N N N 12.269 -3.769 -24.255 10.189 -2.446 0.847 H21 HKG 57 HKG H22 H22 H 0 1 N N N 11.591 -5.241 -25.030 8.755 -2.255 1.883 H22 HKG 58 HKG H23 H23 H 0 1 N N N 3.281 1.098 -14.832 -3.673 4.541 2.665 H23 HKG 59 HKG H24 H24 H 0 1 N N N 4.140 2.314 -15.836 -2.254 3.514 2.978 H24 HKG 60 HKG H25 H25 H 0 1 N N N 3.886 0.650 -16.462 -2.098 5.286 3.030 H25 HKG 61 # # 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 HKG O35 C33 DOUB N N 1 HKG C23 N24 SING N N 2 HKG C23 C22 SING N N 3 HKG C33 N24 SING N N 4 HKG C33 C34 SING N N 5 HKG N24 C25 SING N N 6 HKG C22 C21 SING N N 7 HKG C25 C26 SING N N 8 HKG C21 C26 SING N N 9 HKG C21 C18 SING N N 10 HKG N19 C18 DOUB Y N 11 HKG N19 S20 SING Y N 12 HKG C18 N17 SING Y N 13 HKG S20 C16 SING Y N 14 HKG N17 C16 DOUB Y N 15 HKG C16 N7 SING N N 16 HKG N7 C4 SING N N 17 HKG N5 C4 DOUB Y N 18 HKG N5 C6 SING Y N 19 HKG C4 C3 SING Y N 20 HKG C6 C1 DOUB Y N 21 HKG C3 O9 SING N N 22 HKG C3 C2 DOUB Y N 23 HKG C1 C2 SING Y N 24 HKG C1 S8 SING N N 25 HKG O9 C10 SING N N 26 HKG S8 C27 SING N N 27 HKG C10 C11 DOUB Y N 28 HKG C10 C15 SING Y N 29 HKG C36 C15 SING N N 30 HKG N28 C27 DOUB Y N 31 HKG N28 C29 SING Y N 32 HKG C27 C32 SING Y N 33 HKG C11 C12 SING Y N 34 HKG C15 N14 DOUB Y N 35 HKG C29 C30 DOUB Y N 36 HKG C32 C31 DOUB Y N 37 HKG C12 C13 DOUB Y N 38 HKG N14 C13 SING Y N 39 HKG C30 C31 SING Y N 40 HKG C13 H1 SING N N 41 HKG C12 H2 SING N N 42 HKG C11 H3 SING N N 43 HKG C22 H4 SING N N 44 HKG C22 H5 SING N N 45 HKG C6 H6 SING N N 46 HKG C21 H7 SING N N 47 HKG C2 H8 SING N N 48 HKG N7 H9 SING N N 49 HKG C23 H10 SING N N 50 HKG C23 H11 SING N N 51 HKG C25 H12 SING N N 52 HKG C25 H13 SING N N 53 HKG C26 H14 SING N N 54 HKG C26 H15 SING N N 55 HKG C29 H16 SING N N 56 HKG C30 H17 SING N N 57 HKG C31 H18 SING N N 58 HKG C32 H19 SING N N 59 HKG C34 H20 SING N N 60 HKG C34 H21 SING N N 61 HKG C34 H22 SING N N 62 HKG C36 H23 SING N N 63 HKG C36 H24 SING N N 64 HKG C36 H25 SING N N 65 # # 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 HKG SMILES ACDLabs 12.01 "c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O" HKG InChI InChI 1.03 "InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)" HKG InChIKey InChI 1.03 WITGITFYEMHCEZ-UHFFFAOYSA-N HKG SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2" HKG SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2" HKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5" HKG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5" # # 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 HKG "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one" HKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanyl-pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKG "Create component" 2018-07-09 RCSB HKG "Initial release" 2019-07-10 RCSB HKG "Modify synonyms" 2020-01-15 RCSB HKG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HKG _pdbx_chem_comp_synonyms.name AR453588 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##