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BioLiP

PDB CCD ID: YH1
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N5 O2 S
InChI: InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
InChIKey: NKOHKWPHYBOMJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
ACDLabs 12.01O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)n3
Name:2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one
ChEMBL: CHEMBL3233201
ZINC: ZINC000004639531
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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