BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8L

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O2

InChI:

InChI=1S/C10H14N4O2/c15-4-2-7(5-16)14-10-8-1-3-11-9(8)12-6-13-10/h1,3,6-7,15-16H,2,4-5H2,(H2,11,12,13,14)/t7-/m1/s1

InChIKey:

CWUZBFNAQPKKDR-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CCO)CO
CACTVS 3.385	OCC[CH](CO)Nc1ncnc2[nH]ccc12
ACDLabs 14.52	OCCC(CO)Nc1ncnc2[NH]ccc21
CACTVS 3.385	OCC[C@H](CO)Nc1ncnc2[nH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@H](CCO)CO

Name:

(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-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).