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- ChemComp-DMB: 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: DMB
NameName: 2-((3',5'-dimethyl-4'-hydroxyphenyl)azo)benzoic acid

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Chemical information

Composition
Formula: C15H14N2O3 / Number of atoms: 34 / Formula weight: 270.283 / Formal charge: 0
Others

1sri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DMB / Model coordinates PDB-ID: 1SRI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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=C(O)c2ccccc2/N=N/c1cc(c(O)c(c1)C)C
CACTVS 3.341Cc1cc(cc(C)c1O)N=Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(cc(C)c1O)N=Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

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InChIKey

InChI 1.03ZMDQWZFZPGJFPM-WUKNDPDISA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]benzoic acid
OpenEye OEToolkits 1.5.02-(4-hydroxy-3,5-dimethyl-phenyl)diazenylbenzoic acid

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PDB entries

Showing all 1 items

PDB-1sri:
STRUCTURE-BASED DESIGN OF SYNTHETIC AZOBENZENE LIGANDS FOR STREPTAVIDIN

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