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BioLiP

PDB CCD ID: IOS
Number of entries in BioLiP: 6
Chemical formula: C8 H7 N O4 S
InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)Oc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)Oc1c[nH]c2ccccc12
Name:3-SULFOOXY-1H-INDOLE
ChEMBL: CHEMBL1233636
DrugBank: DB07992
ZINC: ZINC000001997119
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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