BioLiP

PDB

BioLiP

PDB CCD ID:

A1A83

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O

InChI:

InChI=1S/C10H14N4O/c1-2-7(5-15)14-10-8-3-4-11-9(8)12-6-13-10/h3-4,6-7,15H,2,5H2,1H3,(H2,11,12,13,14)/t7-/m1/s1

InChIKey:

WSZBYLKYHUGZRO-SSDOTTSWSA-N

SMILES:

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

Name:

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

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).