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- ChemComp-HBV: 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]d... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBV
NameName: 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
Synonyms: Bavarostat

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Chemical information

Composition
Formula: C20H27FN2O2 / Number of atoms: 52 / Formula weight: 346.439 / Formal charge: 0
Others

6dvo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DVO
History
Create componentJun 25, 2018
Initial releaseAug 29, 2018
Modify synonymsMar 1, 2021
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(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)cc(C(=O)NO)cc4
CACTVS 3.385CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 2.0.6CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 2.0.6CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3

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InChI

InChI 1.03InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/t13-,14+,15-,20-

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InChIKey

InChI 1.03IGZQZELTOHAHNW-PVGDPBLGSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
OpenEye OEToolkits 2.0.64-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluoranyl-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6dvo:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat

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