BioLiP

PDB

BioLiP

PDB CCD ID:

4EH

Number of entries in BioLiP:

Chemical formula:

C16 H19 N7 O S

InChI:

InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1

InChIKey:

UMOBRIXOOIFSTP-NEPJUHHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
CACTVS 3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
OpenEye OEToolkits 1.9.2	c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
OpenEye OEToolkits 1.9.2	c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
ACDLabs 12.01	OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4

Name:

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol

ZINC:

ZINC000143833774

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).