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- ChemComp-TKI: 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: TKI
NameName: 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid
Synonyms: 2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)

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Chemical information

Composition
Formula: C10H16N4O2 / Number of atoms: 32 / Formula weight: 224.26 / Formal charge: 0
Others

8c3j

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C3J
History
Create componentJan 6, 2023
Initial releaseNov 29, 2023
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 3.385CCc1nc(CC)nc(n1)N(C)CC(O)=O
OpenEye OEToolkits 2.0.7CCc1nc(nc(n1)N(C)CC(=O)O)CC

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SMILES CANONICAL

CACTVS 3.385CCc1nc(CC)nc(n1)N(C)CC(O)=O
OpenEye OEToolkits 2.0.7CCc1nc(nc(n1)N(C)CC(=O)O)CC

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InChI

InChI 1.06InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)

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InChIKey

InChI 1.06DXBUHNIKXJEPIB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c3j:
Stapled peptide SP2 in complex with humanised RadA mutant HumRadA22

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