BioLiP

PDB

BioLiP

PDB CCD ID:

707

Number of entries in BioLiP:

Chemical formula:

C11 H12 Br N O4

InChI:

InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)

InChIKey:

QQTLIHUHLCMOMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1Br)C(=O)NCCC(O)=O
ACDLabs 12.01	O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O
OpenEye OEToolkits 1.9.2	COc1ccc(cc1Br)C(=O)NCCC(=O)O

Name:

N-(3-bromo-4-methoxybenzoyl)-beta-alanine

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).