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- ChemComp-LXK: 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXK
NameName: 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

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Chemical information

Composition
Formula: C11H14N2S / Number of atoms: 28 / Formula weight: 206.307 / Formal charge: 0
Others

8afc

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AFC
History
Create componentJul 18, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 9, 2022
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

CACTVS 3.385CC1(C)CCCc2sc(N)c(C#N)c12
OpenEye OEToolkits 2.0.7CC1(CCCc2c1c(c(s2)N)C#N)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCCc2sc(N)c(C#N)c12
OpenEye OEToolkits 2.0.7CC1(CCCc2c1c(c(s2)N)C#N)C

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InChI

InChI 1.06InChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3

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InChIKey

InChI 1.06RANGIXHAOGTFIH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8afc:
CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12

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