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- ChemComp-J30: 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol -

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Basic information

EntryDatabase: PDB chemical components / ID: J30
NameName: 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol

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Chemical information

Composition
Formula: C19H24N2OS / Number of atoms: 47 / Formula weight: 328.472 / Formal charge: 0
Others

3otu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OTU
History
Create componentSep 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS
CACTVS 3.370SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS

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SMILES CANONICAL

CACTVS 3.370SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS

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InChI

InChI 1.03InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2

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InChIKey

InChI 1.03KGVPRVVVECAVEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one
OpenEye OEToolkits 1.7.01-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanyl-butan-1-one

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PDB entries

Showing all 1 items

PDB-3otu:
PDK1 mutant bound to allosteric disulfide fragment activator JS30

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