BioLiP

PDB

BioLiP

PDB CCD ID:

LXH

Number of entries in BioLiP:

Chemical formula:

C10 H12 O2

InChI:

InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1

InChIKey:

DZIQUZJSNSZOCH-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)C(=O)OC
CACTVS 3.385	COC(=O)[CH](C)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)C(=O)OC
CACTVS 3.385	COC(=O)[C@@H](C)c1ccccc1

Name:

methyl (2~{S})-2-phenylpropanoate

ZINC:

ZINC000037624047

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).