BioLiP

PDB

BioLiP

PDB CCD ID:

XYM

Number of entries in BioLiP:

Chemical formula:

C5 H6 O5 S

InChI:

InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-

InChIKey:

IXLZHTPCCBDKBW-IWQZZHSRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C(C(=O)O)SC=C(C(=O)O)O
CACTVS 3.352	OC(=O)CS\C=C(/O)C(O)=O
OpenEye OEToolkits 1.7.0	C(C(=O)O)S/C=C(/C(=O)O)\O
CACTVS 3.352	OC(=O)CSC=C(O)C(O)=O

Name:

(2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid;
(2Z)-2-hydroxy-3-(carboxymethylthio)propenoic 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).