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- ChemComp-21D: naphthalene-1,5-disulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 21D
NameName: naphthalene-1,5-disulfonic acid

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Chemical information

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

4lq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LQ9
History
Create componentAug 14, 2013
Initial releaseFeb 12, 2014
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O

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InChI

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

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InChIKey

InChI 1.03XTEGVFVZDVNBPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01naphthalene-1,5-disulfonic acid
OpenEye OEToolkits 1.7.6naphthalene-1,5-disulfonic acid

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PDB entries

Showing all 2 items

PDB-4lq9:
Crystal structure of human norovirus RNA-dependent RNA-polymerase in complex with NAF2

PDB-6ntt:
X-ray Crystal Structure of Soybean Trypsin Inhibitor (Kunitz) Complexed with 1,5-Disulfonyl Naphthalene

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