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- ChemComp-BEP: 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE -

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Basic information

EntryDatabase: PDB chemical components / ID: BEP
NameName: 1-isobutoxy-2-pyrrolidino-3[N-benzylanilino] propane / Synonyms: BEPRIDIL

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Chemical information

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

1dtl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEP / Model coordinates PDB-ID: 1DTL
History
Create componentJan 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
CACTVS 3.341CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3

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SMILES CANONICAL

CACTVS 3.341CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COC[C@H](C[N@@](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-/m0/s1

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InChIKey

InChI 1.03UIEATEWHFDRYRU-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
OpenEye OEToolkits 1.5.0N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline

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PDB entries

Showing all 3 items

PDB-1dtl:
CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL AT 2.15 A RESOLUTION

PDB-1lxf:
Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin-I(147-163) and Bepridil

PDB-7bli:
Notum-Bepridil complex

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