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- ChemComp-CRI: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMET... -

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Basic information

EntryDatabase: PDB chemical components / ID: CRI
NameName: 5-(4-methyl-benzoylamino)-biphenyl-3,4'-dicarboxylic acid 3-dimethylamide-4'-hydroxyamide

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Chemical information

Composition
Formula: C24H23N3O4 / Number of atoms: 54 / Formula weight: 417.457 / Formal charge: 0
Others

1vkg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CRI / Model coordinates PDB-ID: 1VKG
History
Create componentMay 19, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(c1ccc(cc1)C)Nc3cc(C(=O)N(C)C)cc(c2ccc(C(=O)NO)cc2)c3
CACTVS 3.341CN(C)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc(cc3)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc(cc3)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO

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InChI

InChI 1.03InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)

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InChIKey

InChI 1.03DOPFUKKMSDUVTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~4~'-hydroxy-N~3~,N~3~-dimethyl-5-{[(4-methylphenyl)carbonyl]amino}biphenyl-3,4'-dicarboxamide
OpenEye OEToolkits 1.5.03-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-[(4-methylphenyl)carbonylamino]benzamide

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PDB entries

Showing all 1 items

PDB-1vkg:
Crystal Structure of Human HDAC8 complexed with CRA-19156

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