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BioLiP

PDB CCD ID: 5NV
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N8 O2 S
InChI: InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
InChIKey: HZXIXZPCCYPTDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
OpenEye OEToolkits 2.0.4CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N
Name:8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
ChEMBL: CHEMBL3774900
ZINC: ZINC000263620542
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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