BioLiP

PDB

BioLiP

PDB CCD ID:

GZ8

Number of entries in BioLiP:

Chemical formula:

C8 H6 O4 S

InChI:

InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,5H,(H,9,10)(H,11,12)/t5-/m1/s1

InChIKey:

KNBOUYAMGNHOJT-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1C=CC(=S)C=C1C(O)=O
CACTVS 3.385	OC(=O)[C@@H]1C=CC(=S)C=C1C(O)=O
OpenEye OEToolkits 2.0.6	C1=CC(=S)C=C(C1C(=O)O)C(=O)O

Name:

4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic 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).