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BioLiP

PDB CCD ID: 7PJ
Number of entries in BioLiP: 2
Chemical formula: C7 H7 N5 O3 S
InChI: InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15)
InChIKey: XIPJLLJJHOEGQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O
CACTVS 3.385NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N
Name:[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
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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