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BioLiP

PDB CCD ID: YH6
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N5 O2 S
InChI: InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKey: HIGGTDYQNPXEFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3
CACTVS 3.385Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N
Name:2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
ChEMBL: CHEMBL3233203
ZINC: ZINC000004639536
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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