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- ChemComp-UFJ: N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UFJ
NameName: N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide

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Chemical information

Composition
Formula: C14H19IN2O3 / Number of atoms: 39 / Formula weight: 390.217 / Formal charge: 0
Others

6wyq

Type: non-polymer / PDB classification: HETAIN / Three letter code: UFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WYQ
History
Create componentMay 14, 2020
Initial releaseSep 2, 2020
External linksUniChem / ChemSpider / CompTox / PubChem / PubChem_TPharma / 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 12.01c1c(ccc(c1)NC(CCCCCCC(=O)NO)=O)I
CACTVS 3.385ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I

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SMILES CANONICAL

CACTVS 3.385ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I

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InChI

InChI 1.03InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)

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InChIKey

InChI 1.03BYVHZKAHBXINPL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide
OpenEye OEToolkits 2.0.7~{N}-(4-iodophenyl)-~{N}'-oxidanyl-octanediamide

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PDB entries

Showing all 1 items

PDB-6wyq:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with 4-iodo-SAHA

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