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BioLiP

PDB CCD ID: 5NQ
Number of entries in BioLiP: 4
Chemical formula: C23 H32 N8 O2 S
InChI: InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
InChIKey: FTDVJTZJKKOHSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
OpenEye OEToolkits 2.0.4CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C
Name:3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
ChEMBL: CHEMBL3774931
ZINC: ZINC000068716836
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)(download the PDF file).
  • 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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