BioLiP

PDB

BioLiP

PDB CCD ID:

QAC

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O4

InChI:

InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)

InChIKey:

CXBCVBTXSPPVAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCNC(=O)c1ccc(cc1)CO
CACTVS 3.385	OCc1ccc(cc1)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.9.2	c1cc(ccc1CO)C(=O)NCCC(=O)O

Name:

N-[4-(hydroxymethyl)benzoyl]-beta-alanine

ZINC:

ZINC000006550211

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).