BioLiP

PDB

BioLiP

PDB CCD ID:

YJE

Number of entries in BioLiP:

Chemical formula:

C11 H12 O4

InChI:

InChI=1S/C11H12O4/c1-7(12)11(2,15)9-5-3-8(4-6-9)10(13)14/h3-6,15H,1-2H3,(H,13,14)/t11-/m1/s1

InChIKey:

LAVMJCKGWZJDRH-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O
ACDLabs 12.01	OC(C)(C(C)=O)c1ccc(cc1)C(=O)O
CACTVS 3.385	CC(=O)[C](C)(O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)C(C)(c1ccc(cc1)C(=O)O)O
CACTVS 3.385	CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)=O

Name:

4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic 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).