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- ChemComp-TFV: N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TFV
NameName: N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

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Chemical information

Composition
Formula: C18H16ClF3N6 / Number of atoms: 44 / Formula weight: 408.808 / Formal charge: 0
Others

4ikt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IKT
History
Create componentJan 10, 2013
Initial releaseDec 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
CACTVS 3.370Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NCCNc3ccc(cn3)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NCCNc3ccc(cn3)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(27-11)13-4-2-3-7-23-13)25-9-8-24-14-6-5-12(10-26-14)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,24,26)(H,25,27,28)

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InChIKey

InChI 1.03RKRMHCLBTVBYAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.6N'-(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4ikt:
Crystal structure of truncated (delta 1-89) human methionine aminopeptidase Type 1 in complex with N1-(5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl)-N2-(5-(trifluoromethyl)pyridin-2-yl)ethane-1,2-diamine

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