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- ChemComp-LEK: 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: LEK
NameName: 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

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Chemical information

Composition
Formula: C19H19N3S / Number of atoms: 42 / Formula weight: 321.439 / Formal charge: 0
Others

6si0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SI0
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 3.385CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC

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SMILES CANONICAL

CACTVS 3.385CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC

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InChI

InChI 1.03InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3

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InChIKey

InChI 1.03BYZRRANZUUJGLQ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6si0:
p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9323

PDB-6si4:
p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9323

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