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- ChemComp-Q2H: ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q2H
NameName: ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide

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Chemical information

Composition
Formula: C19H17F3N6O2S / Number of atoms: 48 / Formula weight: 450.437 / Formal charge: 0
Others

6yxv

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YXV
History
Create componentMay 7, 2020
Initial releaseFeb 10, 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 3.385CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)C=Nc2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H17F3N6O2S/c1-28(31(2,29)30)17-13(7-6-10-23-17)11-24-16-15(19(20,21)22)12-25-18(27-16)26-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,25,26,27)/b24-11+

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InChIKey

InChI 1.03VFFKRZSCSCRTSV-BHGWPJFGSA-N

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PDB entries

Showing all 1 items

PDB-6yxv:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide

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