Structure of PDB 4k13 Chain A Binding Site BS02 |
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| Ligand ID | ETS |
| InChI | InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 |
| InChIKey | IAVUPMFITXYVAF-XPUUQOCRSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N | | OpenEye OEToolkits 1.7.6 | CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C | | OpenEye OEToolkits 1.7.6 | CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C | | CACTVS 3.385 | CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O | | CACTVS 3.385 | CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O |
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| Formula | C10 H16 N2 O4 S3 |
| Name | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE;
Dorzolamide |
| ChEMBL | CHEMBL218490 |
| DrugBank | DB00869 |
| ZINC | ZINC000001530621
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| PDB chain | 4k13 Chain A Residue 304
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