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- ChemComp-HB7: N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxyca... -

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Basic information

EntryDatabase: PDB chemical components / ID: HB7
NameName: N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide

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Chemical information

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

6dvn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DVN
History
Create componentJun 25, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
CACTVS 3.385CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3

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InChI

InChI 1.03InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)

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InChIKey

InChI 1.03WWCLIIDYSGNTQD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
OpenEye OEToolkits 2.0.64-[[[4-(dimethylamino)phenyl]carbonyl-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]amino]methyl]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6dvn:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with DDK-137

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