BioLiP

PDB

BioLiP

PDB CCD ID:

HJ1

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O3

InChI:

InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)

InChIKey:

KGZWXTYWZFMLSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CCNC(=O)CCN)O)O
ACDLabs 12.01	C(N)CC(NCCc1cc(c(cc1)O)O)=O
CACTVS 3.385	NCCC(=O)NCCc1ccc(O)c(O)c1

Name:

N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide;
beta-alanyl-dopamine

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).