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BioLiP

PDB CCD ID: ETS
Number of entries in BioLiP: 7
Chemical formula: C10 H16 N2 O4 S3
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:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N
OpenEye OEToolkits 1.7.6CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
OpenEye OEToolkits 1.7.6CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
CACTVS 3.385CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
CACTVS 3.385CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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