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BioLiP

PDB CCD ID: YH2
Number of entries in BioLiP: 3
Chemical formula: C13 H10 N6 O S
InChI: InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKey: GWZOSZRSFBULCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N
ACDLabs 12.01N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3
Name:4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
ChEMBL: CHEMBL3233202
ZINC: ZINC000004639554
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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