BioLiP

PDB

BioLiP

PDB CCD ID:

9KF

Number of entries in BioLiP:

Chemical formula:

C18 H18 O3

InChI:

InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1

InChIKey:

CQSMNXCTDMLMLM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
CACTVS 3.385	CCOC(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2

Name:

ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate

ZINC:

ZINC000034003604

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).