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- ChemComp-ORA: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ORA
NameName: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
Synonyms: Orange G

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Chemical information

Composition
Formula: C16H12N2O7S2 / Number of atoms: 39 / Formula weight: 408.406 / Formal charge: 0
Others

3ovj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OVJ
History
Create componentOct 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / Nikkaji / 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)c3c2c(ccc(O)c2/N=N/c1ccccc1)cc(c3)S(=O)(=O)O
CACTVS 3.370Oc1ccc2cc(cc(c2c1N=Nc3ccccc3)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)N=Nc2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc2cc(cc(c2c1N=Nc3ccccc3)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

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InChIKey

InChI 1.03MPVDXIMFBOLMNW-ISLYRVAYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
OpenEye OEToolkits 1.7.07-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid

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PDB entries

Showing all 3 items

PDB-3ovj:
Structure of an amyloid forming peptide KLVFFA from amyloid beta in complex with orange G

PDB-3ovl:
Structure of an amyloid forming peptide VQIVYK from the TAU protein in complex with orange G

PDB-6b79:
Curved pair of sheets formed from SOD1 residues 28-38 with familial mutation G37R.

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