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BioLiP

PDB CCD ID: WXG
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N5 O S
InChI: InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15)
InChIKey: OYAIJZAKIFCNCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CCCN1CCSc2ncnc3[nH]cnc23
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)c(ncn2)SCCN3CCCC3=O
ACDLabs 12.01c1(ncnc2ncnc12)SCCN3C(=O)CCC3
Name:1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
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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