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BioLiP

PDB CCD ID: 8Y4
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N6 O2 S
InChI: InChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)
InChIKey: ZDOIVRCQPDEDGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N
CACTVS 3.385Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N
ACDLabs 12.01c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N
Name:2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
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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