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- ChemComp-KJF: [(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: KJF
NameName: [(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium

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Chemical information

Composition
Formula: C14H21N2O / Number of atoms: 38 / Formula weight: 233.329 / Formal charge: 1
Others

7zzt

Type: non-polymer / PDB classification: HETAIN / Three letter code: KJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZT
History
Create componentMay 26, 2022
Modify descriptorAug 22, 2022
Modify chargeSep 15, 2022
Initial releaseSep 21, 2022
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

CACTVS 3.385[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCC(C(=O)N2CCCC2)[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC[C@H](C(=O)N2CCCC2)[NH3+]

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InChI

InChI 1.06InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1

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InChIKey

InChI 1.06WCADMWMQCHZJOA-CYBMUJFWSA-O

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PDB entries

Showing all 1 items

PDB-7zzt:
Ligand binding to HDAC2

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