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BioLiP

PDB CCD ID: JYQ
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N5 O S
InChI: InChI=1S/C11H15N5OS/c1-8(17)18-5-3-2-4-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)
InChIKey: MLUWWHOQAYWORL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)SCCCCn1cnc2c(N)ncnc12
OpenEye OEToolkits 2.0.7CC(=O)SCCCCn1cnc2c1ncnc2N
Name:~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
ZINC: ZINC000219016733
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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