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- ChemComp-HBJ: 4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBJ
NameName: 4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide

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Chemical information

Composition
Formula: C26H28N4O4 / Number of atoms: 62 / Formula weight: 460.525 / Formal charge: 0
Others

6dvm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DVM
History
Create componentJun 25, 2018
Initial releaseAug 29, 2018
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 12.01C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3ccc(cc3)N(C)C)=O)(NO)=O
CACTVS 3.385CN(C)c1ccc(cc1)C(=O)N(CC(=O)Nc2ccc(C)cc2)Cc3ccc(cc3)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3ccc(cc3)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(cc1)C(=O)N(CC(=O)Nc2ccc(C)cc2)Cc3ccc(cc3)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3ccc(cc3)N(C)C

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InChI

InChI 1.03InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)

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InChIKey

InChI 1.03UEKPDDMOEDHDCS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
OpenEye OEToolkits 2.0.64-[[[4-(dimethylamino)phenyl]carbonyl-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]amino]methyl]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6dvm:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with DDK-122

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