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- ChemComp-XCH: Droxinostat -

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Basic information

EntryDatabase: PDB chemical components / ID: XCH
NameName: Droxinostat / Synonyms: 4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide

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Chemical information

Composition
Formula: C11H14ClNO3 / Number of atoms: 30 / Formula weight: 243.687 / Formal charge: 0
Others

5bwz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XCH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BWZ
History
Create componentJun 9, 2015
Initial releaseJun 8, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1ccc(c(c1)C)OCCCC(NO)=O
CACTVS 3.385Cc1cc(Cl)ccc1OCCCC(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1OCCCC(=O)NO)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Cl)ccc1OCCCC(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1OCCCC(=O)NO)Cl

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InChI

InChI 1.03InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)

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InChIKey

InChI 1.03JHSXDAWGLCZYSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide
OpenEye OEToolkits 1.9.24-(4-chloranyl-2-methyl-phenoxy)-N-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-5bwz:
Crystal structure of S39E HDAC8 in complex with Droxinostat

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