BioLiP

PDB

BioLiP

PDB CCD ID:

FX6

Number of entries in BioLiP:

Chemical formula:

C9 H11 N5 O2 S

InChI:

InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m0/s1

InChIKey:

USXGXECUDHKQHW-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N
CACTVS 3.385	CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N
CACTVS 3.385	CC[C@H](Sc1[nH]c2ncnc(N)c2n1)C(O)=O

Name:

(2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid

ZINC:

ZINC000000281022

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).