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BioLiP

PDB CCD ID: X6L
Number of entries in BioLiP: 1
Chemical formula: C19 H15 N5 O2 S
InChI: InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)
InChIKey: JPQMPGXXKRYOGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N
ACDLabs 12.01O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4
Name:2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
ChEMBL: CHEMBL3359158
ZINC: ZINC000223061276
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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