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- ChemComp-EKT: 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKT
NameName: 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one

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Chemical information

Composition
Formula: C20H25F2N5O2 / Number of atoms: 54 / Formula weight: 405.442 / Formal charge: 0
Others

6g3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G3C
History
Create componentMar 26, 2018
Initial releaseMar 27, 2019
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 3.385CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
OpenEye OEToolkits 2.0.6CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
OpenEye OEToolkits 2.0.6CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C

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InChI

InChI 1.03InChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25)

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InChIKey

InChI 1.03OBURZOUEBBWMPC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6g3c:
Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2

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