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- ChemComp-TVT: 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: TVT
NameName: 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile
Synonyms: 2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

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Chemical information

Composition
Formula: C14H16F3N7 / Number of atoms: 40 / Formula weight: 339.319 / Formal charge: 0
Others

7bjd

Type: non-polymer / PDB classification: HETAIN / Three letter code: TVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BJD
History
Create componentJan 14, 2021
Modify synonymsMar 1, 2021
Initial releaseJul 7, 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

CACTVS 3.385CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)

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InChIKey

InChI 1.03ZPPUMAMZIMPJGP-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7bjd:
Crystal structure of CHK1-10pt-mutant complex with compound 3

PDB-8smc:
Cryo-EM structure of LRRK2 bound with type-I inhibitor DNL201

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