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- ChemComp-LEB: 1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: LEB
NameName: 1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine

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Chemical information

Composition
Formula: C16H14BrF3N2 / Number of atoms: 36 / Formula weight: 371.195 / Formal charge: 0
Others

6si3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LEB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SI3
History
Create componentAug 9, 2019
Initial releaseFeb 19, 2020
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 3.385CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br

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SMILES CANONICAL

CACTVS 3.385CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
OpenEye OEToolkits 2.0.7CNCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br

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InChI

InChI 1.03InChI=1S/C16H14BrF3N2/c1-21-8-10-2-5-14-13(6-10)12-4-3-11(17)7-15(12)22(14)9-16(18,19)20/h2-7,21H,8-9H2,1H3

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InChIKey

InChI 1.03CSLYGNIMFCLAJX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6si3:
p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9301

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