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- ChemComp-EGN: 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: EGN
NameName: 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one

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Chemical information

Composition
Formula: C23H32N3O2S / Number of atoms: 61 / Formula weight: 414.584 / Formal charge: 1
Others

6g0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G0E
History
Create componentMar 19, 2018
Initial releaseJan 8, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14
OpenEye OEToolkits 2.0.6CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC3)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14
OpenEye OEToolkits 2.0.6CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC3)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3/p+1

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InChIKey

InChI 1.03ZOILQSINXFCIAF-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-6g0e:
BRD4 (BD1) in complex with APSC-derived ligands

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