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- ChemComp-FKS: 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: FKS
NameName: 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol

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Chemical information

Composition
Formula: C10H21F3N2O2 / Number of atoms: 38 / Formula weight: 258.281 / Formal charge: 0
Others

4zum

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZUM
History
Create componentMay 18, 2015
Initial releaseJul 29, 2015
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(N)CCNCCCCCC(C(F)(F)F)(O)O
CACTVS 3.385NCCCNCCCCCC(O)(O)C(F)(F)F
OpenEye OEToolkits 1.9.2C(CCC(C(F)(F)F)(O)O)CCNCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCNCCCCCC(O)(O)C(F)(F)F
OpenEye OEToolkits 1.9.2C(CCC(C(F)(F)F)(O)O)CCNCCCN

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InChI

InChI 1.03InChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2

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InChIKey

InChI 1.03IVRAKANOVJJYCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
OpenEye OEToolkits 1.9.27-(3-azanylpropylamino)-1,1,1-tris(fluoranyl)heptane-2,2-diol

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PDB entries

Showing all 5 items

PDB-4zum:
Crystal structure of acetylpolyamine amidohydrolase from Mycoplana ramosa in complex with a trifluoromethylketone inhibitor

PDB-5efh:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with trifluoroketone transition state analogue

PDB-5td7:
Crystal structure of histone deacetylase 10

PDB-6phz:
Crystal structure of Marinobacter subterrani acetylpolyamine amidohydrolase (msAPAH) complexed with 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one

PDB-6uil:
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one

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