BioLiP

PDB

BioLiP

PDB CCD ID:

8Y7

Number of entries in BioLiP:

Chemical formula:

C8 H9 N5 O3 S

InChI:

InChI=1S/C8H9N5O3S/c1-13-5-4(6(16)12-7(9)11-5)10-8(13)17-2-3(14)15/h2H2,1H3,(H,14,15)(H3,9,11,12,16)

InChIKey:

QISKTUNYOVVFHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O
CACTVS 3.385	Cn1c(SCC(O)=O)nc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 2.0.6	Cn1c2c(nc1SCC(=O)O)C(=O)NC(=N2)N

Name:

[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).