BioLiP

PDB

BioLiP

PDB CCD ID:

2LB

Number of entries in BioLiP:

Chemical formula:

C11 H10 O5 S

InChI:

InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/t11-/m0/s1

InChIKey:

WIXFIQKTHUVFDI-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@]1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)C2(C(=O)c1c(cccc1)C(=O)C2)C
OpenEye OEToolkits 1.7.6	CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O
CACTVS 3.385	C[C@@]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O
CACTVS 3.385	C[C]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O

Name:

(2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid;
menadione bisulfite

ZINC:

ZINC000001999509

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).