BioLiP

PDB

BioLiP

PDB CCD ID:

JYD

Number of entries in BioLiP:

Chemical formula:

C4 H6 O4 S

InChI:

InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1

InChIKey:

NJRXVEJTAYWCQJ-REOHCLBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C([C@@H](C(=O)O)S)C(=O)O
ACDLabs 12.01	C(C(=O)O)C(S)C(O)=O
OpenEye OEToolkits 2.0.6	C(C(C(=O)O)S)C(=O)O
CACTVS 3.385	OC(=O)C[C@H](S)C(O)=O
CACTVS 3.385	OC(=O)C[CH](S)C(O)=O

Name:

(2S)-2-sulfanylbutanedioic acid;
thiomalate

ChEMBL:

CHEMBL1741823

ZINC:

ZINC000004692839

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).