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- ChemComp-CQN: Bepridil -

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Basic information

EntryDatabase: PDB chemical components / ID: CQN
NameName: Bepridil
Commentchannel blocker*YM

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Chemical information

Composition
Formula: C24H34N2O / Number of atoms: 61 / Formula weight: 366.54 / Formal charge: 0
Others

6f5u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F5U
History
Create componentDec 3, 2017
Initial releaseJan 3, 2018
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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

CACTVS 3.385CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 2.0.6CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 2.0.6CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3

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InChI

InChI 1.03InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1

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InChIKey

InChI 1.03UIEATEWHFDRYRU-XMMPIXPASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{R})-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-~{N}-(phenylmethyl)aniline

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PDB entries

Showing all 1 items

PDB-6f5u:
CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH BEPRIDIL

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