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- ChemComp-QBN: 2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: QBN
NameName: 2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine

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Chemical information

Composition
Formula: C25H27NO / Number of atoms: 54 / Formula weight: 357.488 / Formal charge: 0
Others

6z8c

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z8C
History
Create componentJun 2, 2020
Initial releaseFeb 3, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.7CCC(=C(c1ccccc1)c2ccc(cc2)OCCNC)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.7CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCNC)/c3ccccc3

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InChI

InChI 1.03InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-

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InChIKey

InChI 1.03NYDCDZSEEAUOHN-IZHYLOQSSA-N

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PDB entries

Showing all 1 items

PDB-6z8c:
Crystal Structure of the Voltage-Gated Sodium Channel NavMs (F208L) in complex with N-desmethyltamoxifen (3.2 A resolution)

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