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- ChemComp-BIH: NAPHTHALENE-2,6-DISULFONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BIH
NameName: naphthalene-2,6-disulfonic acid
Synonyms: 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHONIC ACID

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Chemical information

Composition
Formula: C10H8O6S2 / Number of atoms: 26 / Formula weight: 288.297 / Formal charge: 0
Others

1u4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIH / Model coordinates PDB-ID: 1U4S
History
Create componentAug 11, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)

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InChIKey

InChI 1.03FITZJYAVATZPMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04naphthalene-2,6-disulfonic acid
OpenEye OEToolkits 1.5.0naphthalene-2,6-disulfonic acid

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PDB entries

Showing all 3 items

PDB-1u4s:
Plasmodium falciparum lactate dehydrogenase complexed with 2,6-naphthalenedisulphonic acid

PDB-3gkn:
Insights into the Alkyl Peroxide Reduction Activity of Xanthomonas campestris Bacterioferritin Comigratory Protein from the Trapped Intermediate/Ligand Complex Structures

PDB-7k5v:
OXA-48 bound by Compound 3.1

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