BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8D

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O2

InChI:

InChI=1S/C10H14N4O2/c1-6(16)8(4-15)14-10-7-2-3-11-9(7)12-5-13-10/h2-3,5-6,8,15-16H,4H2,1H3,(H2,11,12,13,14)/t6-,8+/m1/s1

InChIKey:

ZUJPLRBOENZJHF-SVRRBLITSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12
OpenEye OEToolkits 3.1.0.0	C[C@H]([C@H](CO)Nc1c2cc[nH]c2ncn1)O
ACDLabs 14.52	CC(O)C(CO)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	CC(C(CO)Nc1c2cc[nH]c2ncn1)O
CACTVS 3.385	C[CH](O)[CH](CO)Nc1ncnc2[nH]ccc12

Name:

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