BioLiP

PDB

BioLiP

PDB CCD ID:

5S7

Number of entries in BioLiP:

Chemical formula:

C11 H16 N6 O3 S

InChI:

InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1

InChIKey:

POSHIZZVLUQFIQ-KQYNXXCUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O
CACTVS 3.385	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23
OpenEye OEToolkits 2.0.4	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O
CACTVS 3.385	CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23

Name:

(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol;
2-amino-5'-deoxy-5'-(methylthio)adenosine

ZINC:

ZINC000584905297

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).