BioLiP

PDB

BioLiP

PDB CCD ID:

A1JM2

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O3 S2

InChI:

InChI=1S/C18H17N5O3S2/c19-15-9-5-6-23(16(9)21-8-20-15)17-14(25)13(24)11(26-17)7-27-18-22-10-3-1-2-4-12(10)28-18/h1-6,8,11,13-14,17,24-25H,7H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1

InChIKey:

QDTKJDOQXHAGEV-LSCFUAHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(ccc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc5c4ncnc5N)O)O
CACTVS 3.385	Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SCC3C(C(C(O3)n4ccc5c4ncnc5N)O)O

Name:

(2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)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).