BioLiP

PDB

BioLiP

PDB CCD ID:

A1H29

Number of entries in BioLiP:

Chemical formula:

C14 H18 N8 O3 S

InChI:

InChI=1S/C14H18N8O3S/c15-12-9-13(17-5-16-12)22(6-18-9)14-11(24)10(23)8(25-14)4-26-2-1-7-3-19-21-20-7/h3,5-6,8,10-11,14,23-24H,1-2,4H2,(H2,15,16,17)(H,19,20,21)

InChIKey:

WYIUJTAPUMGPDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn4)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7	c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7	c1c(nn[nH]1)CCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Name:

(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol

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).