BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAA

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O

InChI:

InChI=1S/C12H18N4O/c1-3-12(4-2,7-17)16-11-9-5-6-13-10(9)14-8-15-11/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,14,15,16)

InChIKey:

VUJCFBMRCUHBRX-UHFFFAOYSA-N

SMILES:

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

Name:

2-ethyl-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).