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BioLiP

PDB CCD ID: 2IY
Number of entries in BioLiP: 2
Chemical formula: C11 H8 Cl N3 S
InChI: InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey: KRQSUBRVYHNKPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N
CACTVS 3.385CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
Name:3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
ZINC: ZINC000000095397
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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