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BioLiP

PDB CCD ID: V21
Number of entries in BioLiP: 1
Chemical formula: C9 H8 N4 O2 S3
InChI: InChI=1S/C9H8N4O2S3/c1-16-9-8-11-6-3-2-5(18(10,14)15)4-7(6)13(8)12-17-9/h2-4H,1H3,(H2,10,14,15)
InChIKey: RQMLRBLXFGMTFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CSC1=S=Nn2c1nc3c2cc(cc3)S(=O)(=O)N
Name:3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
ChEMBL: CHEMBL395543
ZINC: ZINC000072187330
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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