BioLiP

PDB

BioLiP

PDB CCD ID:

S2T

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl O4

InChI:

InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1

InChIKey:

KCSVPDYDUYOIJU-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)OC(c1ccccc1Cl)C(=O)O
OpenEye OEToolkits 1.7.6	CC(=O)O[C@@H](c1ccccc1Cl)C(=O)O
CACTVS 3.385	CC(=O)O[C@H](C(O)=O)c1ccccc1Cl
ACDLabs 12.01	Clc1ccccc1C(OC(=O)C)C(=O)O
CACTVS 3.385	CC(=O)O[CH](C(O)=O)c1ccccc1Cl

Name:

(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid

ZINC:

ZINC000033979015

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).