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- ChemComp-622: 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 622
NameName: 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

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Chemical information

Composition
Formula: C21H19F2N5O / Number of atoms: 48 / Formula weight: 395.405 / Formal charge: 0
Others

6n33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 622 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N33
History
Create componentNov 15, 2018
Initial releaseSep 18, 2019
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

ACDLabs 12.01c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
CACTVS 3.385COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
OpenEye OEToolkits 2.0.6Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F

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SMILES CANONICAL

CACTVS 3.385COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
OpenEye OEToolkits 2.0.6Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F

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InChI

InChI 1.03InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)

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InChIKey

InChI 1.03NSMOZFXKTHCPTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
OpenEye OEToolkits 2.0.66-fluoranyl-~{N}-[(5-fluoranyl-2-methoxy-pyridin-3-yl)methyl]-5-[(5-methyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-6n33:
Crystal structure of fms kinase domain with a small molecular inhibitor, PLX5622

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