BioLiP

PDB

BioLiP

PDB CCD ID:

HMZ

Number of entries in BioLiP:

Chemical formula:

C11 H12 O5

InChI:

InChI=1S/C11H12O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)

InChIKey:

MMMHZBODZRNHIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ccc(OC)cc1O)CCC(=O)O
CACTVS 3.370	COc1ccc(C(=O)CCC(O)=O)c(O)c1
OpenEye OEToolkits 1.7.2	COc1ccc(c(c1)O)C(=O)CCC(=O)O

Name:

4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid

ZINC:

ZINC000001713897

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).