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BioLiP

PDB CCD ID: 2GA
Number of entries in BioLiP: 1
Chemical formula: C8 H10 N4 S3
InChI: InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)
InChIKey: PNARKDACJAPELK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC
ACDLabs 12.01n2c(c(Sc1nnc(SC)s1)c(n2)C)C
CACTVS 3.370CSc1sc(Sc2c(C)[nH]nc2C)nn1
Name:2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
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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