2LB

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

Created:	2013-11-26
Last modified:	2021-03-01

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1 entries where 2LB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	6

2D diagram of 2LB

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Chemical Component Summary
Name	(2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid
Synonyms	menadione bisulfite
Systematic Name (OpenEye OEToolkits)	(2S)-2-methyl-1,4-bis(oxidanylidene)-3H-naphthalene-2-sulfonic acid
Formula	C₁₁ H₁₀ O₅ S
Molecular Weight	254.259
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)C2(C(=O)c1c(cccc1)C(=O)C2)C
SMILES	CACTVS	3.385	C[C]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@]1(CC(=O)c2ccccc2C1=O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@]1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O
InChI	InChI	1.03	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	InChI	1.03	WIXFIQKTHUVFDI-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	1711951

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.