Structure of PDB 1a42 Chain A Binding Site BS02 |
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Ligand ID | BZU |
InChI | InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 |
InChIKey | BHFKHYVXDQDFSR-JTQLQIEISA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOCC | ACDLabs 10.04 | O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOCC)S2(=O)=O)N | OpenEye OEToolkits 1.5.0 | CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOCC | CACTVS 3.341 | CCN[CH]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O | CACTVS 3.341 | CCN[C@H]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O |
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Formula | C12 H21 N3 O5 S3 |
Name | (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
ChEMBL | |
DrugBank | |
ZINC | ZINC000008577174
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PDB chain | 1a42 Chain A Residue 555
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