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- ChemComp-F8T: [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: F8T
NameName: [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

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Chemical information

Composition
Formula: C22H25N2O / Number of atoms: 50 / Formula weight: 333.447 / Formal charge: 1
Others

6gqw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GQW
History
Create componentJun 8, 2018
Initial releaseFeb 6, 2019
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 3.385COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
OpenEye OEToolkits 2.0.6C[NH+](C)Cc1ccc(cc1)Nc2ccc(cc2)c3cccc(c3)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
OpenEye OEToolkits 2.0.6C[NH+](C)Cc1ccc(cc1)Nc2ccc(cc2)c3cccc(c3)OC

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InChI

InChI 1.03InChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1

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InChIKey

InChI 1.03QEGGQWLIQSTRCS-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-6gqw:
KRAS-169 Q61H GPPNHP + CH-1

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