data_5W8 # _chem_comp.id 5W8 _chem_comp.name "~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 Cl N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-15 _chem_comp.pdbx_modified_date 2016-12-22 _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 525.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5W8 _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 5FBW _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 5W8 C10 C1 C 0 1 N N N 43.685 113.581 37.715 -6.020 -3.729 -0.991 C10 5W8 1 5W8 C19 C2 C 0 1 Y N N 47.558 117.581 35.793 0.581 -1.339 0.375 C19 5W8 2 5W8 C23 C3 C 0 1 Y N N 48.356 117.688 37.850 2.434 -0.231 0.172 C23 5W8 3 5W8 C1 C4 C 0 1 Y N N 46.478 117.364 36.788 0.243 -0.009 0.248 C1 5W8 4 5W8 C2 C5 C 0 1 Y N N 45.010 117.090 36.644 -1.122 0.559 0.249 C2 5W8 5 5W8 C3 C6 C 0 1 Y N N 44.461 117.190 35.378 -1.402 1.706 0.994 C3 5W8 6 5W8 C4 C7 C 0 1 Y N N 43.112 116.937 35.185 -2.676 2.232 0.993 C4 5W8 7 5W8 C5 C8 C 0 1 Y N N 42.289 116.580 36.244 -3.680 1.623 0.252 C5 5W8 8 5W8 C6 C9 C 0 1 Y N N 42.812 116.478 37.532 -3.405 0.483 -0.491 C6 5W8 9 5W8 C7 C10 C 0 1 Y N N 44.178 116.726 37.705 -2.132 -0.047 -0.500 C7 5W8 10 5W8 C8 C11 C 0 1 N N R 41.183 113.686 38.120 -5.439 -1.898 0.606 C8 5W8 11 5W8 C9 C12 C 0 1 N N N 42.311 113.514 37.088 -6.320 -3.129 0.384 C9 5W8 12 5W8 C11 C13 C 0 1 N N N 39.940 112.910 37.703 -5.642 -1.376 2.030 C11 5W8 13 5W8 C18 C14 C 0 1 N N N 39.993 117.376 36.153 -5.123 3.382 0.944 C18 5W8 14 5W8 C20 C15 C 0 1 N N N 47.447 117.589 34.293 -0.385 -2.484 0.537 C20 5W8 15 5W8 S8 S1 S 0 1 N N N 41.881 116.052 38.786 -4.684 -0.285 -1.429 S8 5W8 16 5W8 O9 O1 O 0 1 N N N 41.239 117.196 39.381 -5.321 0.752 -2.164 O9 5W8 17 5W8 O10 O2 O 0 1 N N N 42.643 115.363 39.798 -4.101 -1.426 -2.043 O10 5W8 18 5W8 N11 N1 N 0 1 N N N 40.720 115.082 38.256 -5.807 -0.854 -0.354 N11 5W8 19 5W8 O17 O3 O 0 1 N N N 40.964 116.341 35.993 -4.935 2.145 0.253 O17 5W8 20 5W8 N21 N2 N 0 1 Y N N 48.676 117.774 36.526 1.906 -1.438 0.326 N21 5W8 21 5W8 N22 N3 N 0 1 Y N N 47.047 117.444 37.998 1.418 0.686 0.120 N22 5W8 22 5W8 N24 N4 N 0 1 Y N N 46.449 117.308 39.259 1.704 2.045 -0.039 N24 5W8 23 5W8 C25 C16 C 0 1 Y N N 47.183 117.420 40.392 2.938 2.466 -0.139 C25 5W8 24 5W8 C26 C17 C 0 1 Y N N 48.549 117.676 40.323 4.010 1.569 -0.092 C26 5W8 25 5W8 C27 C18 C 0 1 Y N N 49.169 117.815 39.091 3.771 0.219 0.064 C27 5W8 26 5W8 CL1 CL1 CL 0 0 N N N 46.402 117.240 42.005 3.250 4.162 -0.335 CL1 5W8 27 5W8 N29 N5 N 0 1 N N N 50.492 118.060 39.049 4.827 -0.684 0.113 N29 5W8 28 5W8 C30 C19 C 0 1 N N N 51.244 117.928 40.281 6.207 -0.205 -0.000 C30 5W8 29 5W8 C31 C20 C 0 1 N N N 51.871 116.544 40.392 7.168 -1.393 0.084 C31 5W8 30 5W8 N32 N6 N 0 1 N N N 53.281 116.561 40.746 8.547 -0.914 -0.029 N32 5W8 31 5W8 C33 C21 C 0 1 N N N 53.846 117.375 41.649 9.571 -1.790 0.019 C33 5W8 32 5W8 C34 C22 C 0 1 N N N 55.322 117.158 41.825 10.990 -1.297 -0.098 C34 5W8 33 5W8 O35 O4 O 0 1 N N N 53.239 118.226 42.292 9.349 -2.974 0.157 O35 5W8 34 5W8 O12 O5 O 0 1 N N N 40.255 111.588 37.252 -7.031 -1.130 2.254 O12 5W8 35 5W8 H1 H1 H 0 1 N N N 44.451 113.453 36.936 -6.313 -3.023 -1.768 H1 5W8 36 5W8 H2 H2 H 0 1 N N N 43.818 114.558 38.203 -4.953 -3.936 -1.072 H2 5W8 37 5W8 H3 H3 H 0 1 N N N 43.786 112.781 38.463 -6.580 -4.657 -1.112 H3 5W8 38 5W8 H4 H4 H 0 1 N N N 45.084 117.465 34.540 -0.622 2.180 1.572 H4 5W8 39 5W8 H5 H5 H 0 1 N N N 42.694 117.019 34.193 -2.894 3.119 1.569 H5 5W8 40 5W8 H6 H6 H 0 1 N N N 44.604 116.633 38.693 -1.918 -0.931 -1.081 H6 5W8 41 5W8 H7 H7 H 0 1 N N N 41.531 113.313 39.095 -4.393 -2.169 0.464 H7 5W8 42 5W8 H8 H8 H 0 1 N N N 42.227 114.313 36.337 -7.370 -2.838 0.432 H8 5W8 43 5W8 H9 H9 H 0 1 N N N 42.194 112.536 36.598 -6.113 -3.869 1.157 H9 5W8 44 5W8 H10 H10 H 0 1 N N N 39.440 113.453 36.887 -5.285 -2.119 2.743 H10 5W8 45 5W8 H11 H11 H 0 1 N N N 39.261 112.838 38.566 -5.083 -0.449 2.160 H11 5W8 46 5W8 H12 H12 H 0 1 N N N 38.995 116.985 35.904 -4.515 4.155 0.476 H12 5W8 47 5W8 H13 H13 H 0 1 N N N 40.000 117.727 37.196 -6.174 3.667 0.899 H13 5W8 48 5W8 H14 H14 H 0 1 N N N 40.236 118.214 35.483 -4.823 3.265 1.986 H14 5W8 49 5W8 H15 H15 H 0 1 N N N 48.437 117.781 33.853 -0.572 -2.655 1.597 H15 5W8 50 5W8 H16 H16 H 0 1 N N N 47.075 116.613 33.948 -1.323 -2.242 0.036 H16 5W8 51 5W8 H17 H17 H 0 1 N N N 46.748 118.379 33.981 0.041 -3.384 0.094 H17 5W8 52 5W8 H18 H18 H 0 1 N N N 40.410 115.408 37.363 -6.709 -0.496 -0.359 H18 5W8 53 5W8 H19 H19 H 0 1 N N N 49.127 117.767 41.231 5.024 1.933 -0.177 H19 5W8 54 5W8 H20 H20 H 0 1 N N N 50.892 117.426 38.387 4.650 -1.632 0.224 H20 5W8 55 5W8 H21 H21 H 0 1 N N N 52.041 118.686 40.299 6.338 0.301 -0.957 H21 5W8 56 5W8 H22 H22 H 0 1 N N N 50.568 118.086 41.134 6.418 0.491 0.811 H22 5W8 57 5W8 H23 H23 H 0 1 N N N 51.327 115.979 41.163 7.036 -1.899 1.041 H23 5W8 58 5W8 H24 H24 H 0 1 N N N 51.764 116.037 39.422 6.957 -2.090 -0.727 H24 5W8 59 5W8 H25 H25 H 0 1 N N N 53.879 115.911 40.277 8.724 0.033 -0.139 H25 5W8 60 5W8 H26 H26 H 0 1 N N N 55.708 117.857 42.581 10.990 -0.213 -0.215 H26 5W8 61 5W8 H27 H27 H 0 1 N N N 55.504 116.124 42.155 11.543 -1.566 0.802 H27 5W8 62 5W8 H28 H28 H 0 1 N N N 55.835 117.333 40.868 11.464 -1.756 -0.966 H28 5W8 63 5W8 H29 H29 H 0 1 N N N 39.456 111.139 37.002 -7.234 -0.796 3.138 H29 5W8 64 # 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 5W8 C20 C19 SING N N 1 5W8 C4 C3 DOUB Y N 2 5W8 C4 C5 SING Y N 3 5W8 C3 C2 SING Y N 4 5W8 C19 N21 SING Y N 5 5W8 C19 C1 DOUB Y N 6 5W8 O17 C18 SING N N 7 5W8 O17 C5 SING N N 8 5W8 C5 C6 DOUB Y N 9 5W8 N21 C23 DOUB Y N 10 5W8 C2 C1 SING N N 11 5W8 C2 C7 DOUB Y N 12 5W8 C1 N22 SING Y N 13 5W8 C9 C10 SING N N 14 5W8 C9 C8 SING N N 15 5W8 O12 C11 SING N N 16 5W8 C6 C7 SING Y N 17 5W8 C6 S8 SING N N 18 5W8 C11 C8 SING N N 19 5W8 C23 N22 SING Y N 20 5W8 C23 C27 SING Y N 21 5W8 N22 N24 SING Y N 22 5W8 C8 N11 SING N N 23 5W8 N11 S8 SING N N 24 5W8 S8 O9 DOUB N N 25 5W8 S8 O10 DOUB N N 26 5W8 N29 C27 SING N N 27 5W8 N29 C30 SING N N 28 5W8 C27 C26 DOUB Y N 29 5W8 N24 C25 DOUB Y N 30 5W8 C30 C31 SING N N 31 5W8 C26 C25 SING Y N 32 5W8 C25 CL1 SING N N 33 5W8 C31 N32 SING N N 34 5W8 N32 C33 SING N N 35 5W8 C33 C34 SING N N 36 5W8 C33 O35 DOUB N N 37 5W8 C10 H1 SING N N 38 5W8 C10 H2 SING N N 39 5W8 C10 H3 SING N N 40 5W8 C3 H4 SING N N 41 5W8 C4 H5 SING N N 42 5W8 C7 H6 SING N N 43 5W8 C8 H7 SING N N 44 5W8 C9 H8 SING N N 45 5W8 C9 H9 SING N N 46 5W8 C11 H10 SING N N 47 5W8 C11 H11 SING N N 48 5W8 C18 H12 SING N N 49 5W8 C18 H13 SING N N 50 5W8 C18 H14 SING N N 51 5W8 C20 H15 SING N N 52 5W8 C20 H16 SING N N 53 5W8 C20 H17 SING N N 54 5W8 N11 H18 SING N N 55 5W8 C26 H19 SING N N 56 5W8 N29 H20 SING N N 57 5W8 C30 H21 SING N N 58 5W8 C30 H22 SING N N 59 5W8 C31 H23 SING N N 60 5W8 C31 H24 SING N N 61 5W8 N32 H25 SING N N 62 5W8 C34 H26 SING N N 63 5W8 C34 H27 SING N N 64 5W8 C34 H28 SING N N 65 5W8 O12 H29 SING N N 66 # 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 5W8 InChI InChI 1.03 "InChI=1S/C22H29ClN6O5S/c1-5-16(12-30)28-35(32,33)19-10-15(6-7-18(19)34-4)21-13(2)26-22-17(11-20(23)27-29(21)22)25-9-8-24-14(3)31/h6-7,10-11,16,25,28,30H,5,8-9,12H2,1-4H3,(H,24,31)/t16-/m1/s1" 5W8 InChIKey InChI 1.03 FWLVCDHZPISLAA-MRXNPFEDSA-N 5W8 SMILES_CANONICAL CACTVS 3.385 "CC[C@H](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C" 5W8 SMILES CACTVS 3.385 "CC[CH](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C" 5W8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@H](CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C" 5W8 SMILES "OpenEye OEToolkits" 2.0.4 "CCC(CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C" # 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 5W8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5W8 "Create component" 2015-12-15 EBI 5W8 "Initial release" 2016-12-28 RCSB #