BioLiP

PDB

BioLiP

PDB CCD ID:

XXG

Number of entries in BioLiP:

Chemical formula:

C6 H6 O6 S

InChI:

InChI=1S/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)

InChIKey:

JGCZOYLBGVHOFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O
CACTVS 3.341	OC1(O)C=C(C=CC1=O)[S](O)(=O)=O
ACDLabs 10.04	O=S(=O)(O)C1=CC(O)(O)C(=O)C=C1

Name:

3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid;
1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene

ZINC:

ZINC000058638952

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).