data_62E # _chem_comp.id 62E _chem_comp.name "1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N8 O S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-15 _chem_comp.pdbx_modified_date 2016-11-18 _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 564.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62E _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 5HLW _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 62E C4 C1 C 0 1 Y N N 19.779 -11.804 57.794 1.485 -1.350 0.643 C4 62E 1 62E C5 C2 C 0 1 Y N N 20.340 -12.355 58.950 0.094 -1.295 0.654 C5 62E 2 62E C6 C3 C 0 1 Y N N 21.623 -11.951 59.421 -0.620 -1.205 -0.545 C6 62E 3 62E C8 C4 C 0 1 Y N N 21.092 -13.376 61.050 -2.395 -1.206 0.851 C8 62E 4 62E C11 C5 C 0 1 Y N N 19.003 -8.713 56.518 4.395 0.308 -0.356 C11 62E 5 62E C15 C6 C 0 1 Y N N 17.517 -7.502 57.719 5.537 2.147 -0.054 C15 62E 6 62E C26 C7 C 0 1 Y N N 13.435 -12.528 58.786 10.871 -1.436 0.007 C26 62E 7 62E C3 C8 C 0 1 Y N N 22.386 -10.982 58.742 0.102 -1.171 -1.757 C3 62E 8 62E C2 C9 C 0 1 Y N N 21.820 -10.411 57.575 1.462 -1.225 -1.757 C2 62E 9 62E C25 C10 C 0 1 Y N N 13.946 -11.184 58.915 9.546 -1.062 -0.066 C25 62E 10 62E C27 C11 C 0 1 Y N N 14.305 -13.347 58.123 11.732 -0.431 0.199 C27 62E 11 62E C1 C12 C 0 1 Y N N 20.520 -10.817 57.122 2.170 -1.309 -0.559 C1 62E 12 62E C20 C13 C 0 1 Y N N 15.187 -11.032 58.327 9.325 0.262 0.063 C20 62E 13 62E C16 C14 C 0 1 Y N N 16.318 -7.346 58.536 6.695 2.928 0.133 C16 62E 14 62E C17 C15 C 0 1 Y N N 15.559 -8.482 58.788 7.907 2.318 0.170 C17 62E 15 62E C18 C16 C 0 1 Y N N 15.983 -9.787 58.219 8.000 0.914 0.021 C18 62E 16 62E C22 C17 C 0 1 N N N 20.201 -15.024 62.794 -4.683 -1.084 0.254 C22 62E 17 62E C32 C18 C 0 1 N N N 18.640 -17.081 67.907 -9.356 0.512 -1.581 C32 62E 18 62E C36 C19 C 0 1 N N N 17.152 -17.886 65.979 -10.860 -0.939 -0.217 C36 62E 19 62E C33 C20 C 0 1 N N N 17.596 -17.487 68.991 -9.598 1.643 -0.579 C33 62E 20 62E C35 C21 C 0 1 N N N 16.454 -18.781 67.064 -11.058 0.234 0.745 C35 62E 21 62E C31 C22 C 0 1 N N N 17.907 -16.669 66.616 -9.475 -0.835 -0.862 C31 62E 22 62E C38 C23 C 0 1 N N N 16.059 -19.905 70.226 -11.362 3.910 0.021 C38 62E 23 62E C30 C24 C 0 1 N N N 18.762 -15.797 65.667 -8.398 -0.934 0.220 C30 62E 24 62E C29 C25 C 0 1 N N N 19.783 -16.547 64.785 -7.016 -0.955 -0.436 C29 62E 25 62E C37 C26 C 0 1 N N N 15.407 -18.746 69.421 -11.257 2.643 0.872 C37 62E 26 62E N7 N1 N 0 1 Y N N 22.032 -12.561 60.624 -1.955 -1.161 -0.357 N7 62E 27 62E N13 N2 N 0 1 Y N N 18.494 -6.678 57.242 4.249 2.427 -0.133 N13 62E 28 62E N12 N3 N 0 1 Y N N 19.361 -7.398 56.542 3.581 1.341 -0.311 N12 62E 29 62E N19 N4 N 0 1 Y N N 17.109 -9.933 57.480 6.920 0.182 -0.153 N19 62E 30 62E N14 N5 N 0 1 Y N N 17.835 -8.830 57.251 5.660 0.780 -0.195 N14 62E 31 62E N21 N6 N 0 1 N N N 21.156 -14.114 62.226 -3.734 -1.171 1.207 N21 62E 32 62E N23 N7 N 0 1 N N N 20.623 -15.567 64.031 -5.985 -1.050 0.600 N23 62E 33 62E N34 N8 N 0 1 N N N 16.305 -18.049 68.396 -10.936 1.498 0.009 N34 62E 34 62E O24 O1 O 0 1 N N N 19.129 -15.295 62.276 -4.364 -1.036 -0.918 O24 62E 35 62E S28 S1 S 0 1 Y N N 15.738 -12.542 57.637 10.858 1.091 0.298 S28 62E 36 62E S9 S2 S 0 1 Y N N 19.632 -13.496 60.020 -1.058 -1.318 1.987 S9 62E 37 62E S10 S3 S 0 1 N N N 19.794 -10.023 55.727 3.931 -1.378 -0.576 S10 62E 38 62E H1 H1 H 0 1 N N N 18.813 -12.125 57.431 2.030 -1.419 1.573 H1 62E 39 62E H2 H2 H 0 1 N N N 12.477 -12.849 59.169 11.189 -2.464 -0.080 H2 62E 40 62E H3 H3 H 0 1 N N N 23.362 -10.686 59.096 -0.430 -1.102 -2.694 H3 62E 41 62E H4 H4 H 0 1 N N N 22.371 -9.665 57.022 1.999 -1.199 -2.694 H4 62E 42 62E H5 H5 H 0 1 N N N 13.417 -10.386 59.415 8.747 -1.774 -0.214 H5 62E 43 62E H6 H6 H 0 1 N N N 14.110 -14.391 57.926 12.804 -0.539 0.280 H6 62E 44 62E H7 H7 H 0 1 N N N 16.031 -6.382 58.930 6.619 4.000 0.245 H7 62E 45 62E H8 H8 H 0 1 N N N 14.667 -8.417 59.393 8.802 2.905 0.312 H8 62E 46 62E H9 H9 H 0 1 N N N 19.301 -17.935 67.697 -10.098 0.566 -2.378 H9 62E 47 62E H10 H10 H 0 1 N N N 19.239 -16.235 68.274 -8.357 0.610 -2.007 H10 62E 48 62E H11 H11 H 0 1 N N N 16.386 -17.506 65.287 -10.936 -1.878 0.332 H11 62E 49 62E H12 H12 H 0 1 N N N 17.875 -18.501 65.424 -11.625 -0.908 -0.993 H12 62E 50 62E H13 H13 H 0 1 N N N 18.045 -18.253 69.641 -8.847 1.596 0.210 H13 62E 51 62E H14 H14 H 0 1 N N N 17.348 -16.598 69.589 -9.528 2.602 -1.091 H14 62E 52 62E H15 H15 H 0 1 N N N 15.455 -19.066 66.701 -12.049 0.170 1.195 H15 62E 53 62E H16 H16 H 0 1 N N N 17.059 -19.686 67.221 -10.301 0.193 1.528 H16 62E 54 62E H17 H17 H 0 1 N N N 17.104 -15.999 66.956 -9.346 -1.645 -1.581 H17 62E 55 62E H18 H18 H 0 1 N N N 15.322 -20.326 70.926 -10.412 4.090 -0.482 H18 62E 56 62E H19 H19 H 0 1 N N N 16.395 -20.690 69.532 -12.149 3.783 -0.723 H19 62E 57 62E H20 H20 H 0 1 N N N 16.922 -19.520 70.789 -11.601 4.759 0.661 H20 62E 58 62E H21 H21 H 0 1 N N N 19.318 -15.076 66.284 -8.471 -0.074 0.885 H21 62E 59 62E H22 H22 H 0 1 N N N 18.076 -15.256 64.999 -8.542 -1.850 0.793 H22 62E 60 62E H23 H23 H 0 1 N N N 19.246 -17.191 64.073 -6.943 -1.816 -1.102 H23 62E 61 62E H24 H24 H 0 1 N N N 20.430 -17.167 65.423 -6.872 -0.039 -1.009 H24 62E 62 62E H25 H25 H 0 1 N N N 15.067 -17.987 70.141 -10.470 2.769 1.616 H25 62E 63 62E H26 H26 H 0 1 N N N 14.540 -19.157 68.884 -12.207 2.463 1.375 H26 62E 64 62E H27 H27 H 0 1 N N N 21.994 -13.993 62.757 -3.989 -1.210 2.142 H27 62E 65 62E H28 H28 H 0 1 N N N 21.505 -15.288 64.410 -6.239 -1.089 1.535 H28 62E 66 # 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 62E S10 C11 SING N N 1 62E S10 C1 SING N N 2 62E C11 N12 DOUB Y N 3 62E C11 N14 SING Y N 4 62E N12 N13 SING Y N 5 62E C1 C2 DOUB Y N 6 62E C1 C4 SING Y N 7 62E N13 C15 DOUB Y N 8 62E N14 N19 SING Y N 9 62E N14 C15 SING Y N 10 62E N19 C18 DOUB Y N 11 62E C2 C3 SING Y N 12 62E S28 C27 SING Y N 13 62E S28 C20 SING Y N 14 62E C15 C16 SING Y N 15 62E C4 C5 DOUB Y N 16 62E C27 C26 DOUB Y N 17 62E C18 C20 SING N N 18 62E C18 C17 SING Y N 19 62E C20 C25 DOUB Y N 20 62E C16 C17 DOUB Y N 21 62E C3 C6 DOUB Y N 22 62E C26 C25 SING Y N 23 62E C5 C6 SING Y N 24 62E C5 S9 SING Y N 25 62E C6 N7 SING Y N 26 62E S9 C8 SING Y N 27 62E N7 C8 DOUB Y N 28 62E C8 N21 SING N N 29 62E N21 C22 SING N N 30 62E O24 C22 DOUB N N 31 62E C22 N23 SING N N 32 62E N23 C29 SING N N 33 62E C29 C30 SING N N 34 62E C30 C31 SING N N 35 62E C36 C31 SING N N 36 62E C36 C35 SING N N 37 62E C31 C32 SING N N 38 62E C35 N34 SING N N 39 62E C32 C33 SING N N 40 62E N34 C33 SING N N 41 62E N34 C37 SING N N 42 62E C37 C38 SING N N 43 62E C4 H1 SING N N 44 62E C26 H2 SING N N 45 62E C3 H3 SING N N 46 62E C2 H4 SING N N 47 62E C25 H5 SING N N 48 62E C27 H6 SING N N 49 62E C16 H7 SING N N 50 62E C17 H8 SING N N 51 62E C32 H9 SING N N 52 62E C32 H10 SING N N 53 62E C36 H11 SING N N 54 62E C36 H12 SING N N 55 62E C33 H13 SING N N 56 62E C33 H14 SING N N 57 62E C35 H15 SING N N 58 62E C35 H16 SING N N 59 62E C31 H17 SING N N 60 62E C38 H18 SING N N 61 62E C38 H19 SING N N 62 62E C38 H20 SING N N 63 62E C30 H21 SING N N 64 62E C30 H22 SING N N 65 62E C29 H23 SING N N 66 62E C29 H24 SING N N 67 62E C37 H25 SING N N 68 62E C37 H26 SING N N 69 62E N21 H27 SING N N 70 62E N23 H28 SING N N 71 # 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 62E SMILES ACDLabs 12.01 "c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56" 62E InChI InChI 1.03 "InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)" 62E InChIKey InChI 1.03 TYRAWDXLPFZNOP-UHFFFAOYSA-N 62E SMILES_CANONICAL CACTVS 3.385 "CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1" 62E SMILES CACTVS 3.385 "CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1" 62E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6" 62E SMILES "OpenEye OEToolkits" 2.0.4 "CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6" # 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 62E "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea" 62E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62E "Create component" 2016-01-15 EBI 62E "Initial release" 2016-11-23 RCSB #