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- ChemComp-9SV: 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SV
NameName: 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
Synonyms: BOUND FORM

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Chemical information

Composition
Formula: C21H20N2O2S / Number of atoms: 46 / Formula weight: 364.461 / Formal charge: 0
Others

5w1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W1Y
History
Create componentJun 7, 2017
Other modificationJun 14, 2017
Initial releaseJun 21, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
CACTVS 3.385CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4

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InChI

InChI 1.03InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

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InChIKey

InChI 1.03MJTBKNZEOWNOFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
OpenEye OEToolkits 2.0.62-(4-methylpiperazin-1-yl)-3-phenylsulfanyl-naphthalene-1,4-dione

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PDB entries

Showing all 1 items

PDB-5w1y:
SETD8 in complex with a covalent inhibitor

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