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- ChemComp-XB7: 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: XB7
NameName: 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine

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Chemical information

Composition
Formula: C28H31FN4O / Number of atoms: 65 / Formula weight: 458.57 / Formal charge: 0
Others

7kxt

Type: non-polymer / PDB classification: HETAIN / Three letter code: XB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXT
History
Create componentDec 8, 2020
Initial releaseFeb 24, 2021
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 12.01COc1ccc(cc1)CCN2CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F
CACTVS 3.385COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

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InChIKey

InChI 1.03GXDALQBWZGODGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
OpenEye OEToolkits 2.0.71-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine

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PDB entries

Showing all 4 items

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Crystal structure of human EED

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CryoEM structure of the histamine H1 receptor-BRIL/Anti BRIL Fab complex with astemizole

PDB-8zyo:
Cryo-EM Structure of astemizole-bound hERG Channel

PDB-9iml:
Sertraline enhances the deubiquitinase activity of USP7 by binding to its switching loop region

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