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- ChemComp-OSA: 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazen... -

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Basic information

EntryDatabase: PDB chemical components / ID: OSA
NameName: 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

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Chemical information

Composition
Formula: C20H15N3O8S2 / Number of atoms: 48 / Formula weight: 489.478 / Formal charge: 0
Others

3n2e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OSA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N2E
History
Create componentJun 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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)c4cc3cc(/N=N/c2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)c4
CACTVS 3.370Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)c(cc2c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc1N)cc(c(c2O)N=Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)c(cc2c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc1N)cc(c(c2O)/N=N/c3ccc4c(c3)cc(cc4O)S(=O)(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+

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InChIKey

InChI 1.03ZSHNSNDVNDUHIM-GHVJWSGMSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
OpenEye OEToolkits 1.7.07-azanyl-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfo-naphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

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PDB entries

Showing all 1 items

PDB-3n2e:
Crystal structure of Helicobactor pylori shikimate kinase in complex with NSC162535

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