BioLiP

PDB

BioLiP

PDB CCD ID:

A1JL7

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

InChI=1S/C20H24N4O2/c25-19(26)10-11-21-20-22-16(14-6-3-7-14)13-18(23-20)24-12-4-8-15-5-1-2-9-17(15)24/h1-2,5,9,13-14H,3-4,6-8,10-12H2,(H,25,26)(H,21,22,23)

InChIKey:

PUOUMWUWJBCLCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCCN2c3cc(nc(n3)NCCC(=O)O)C4CCC4
CACTVS 3.385	OC(=O)CCNc1nc(cc(n1)N2CCCc3ccccc23)C4CCC4

Name:

3-[[4-cyclobutyl-6-(3,4-dihydro-2~{H}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid

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).