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- ChemComp-CJ4: 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: CJ4
NameName: 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide

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Chemical information

Composition
Formula: C21H27FN8O / Number of atoms: 58 / Formula weight: 426.49 / Formal charge: 0
Others

6b1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1L
History
Create componentSep 22, 2017
Initial releaseSep 26, 2018
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

ACDLabs 12.01CNCCCN(C)c1nc(c(cn1)F)N4CC(C(=O)NCc2cnc3ccccn23)C4
CACTVS 3.385CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34
OpenEye OEToolkits 2.0.6CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F

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SMILES CANONICAL

CACTVS 3.385CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34
OpenEye OEToolkits 2.0.6CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F

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InChI

InChI 1.03InChI=1S/C21H27FN8O/c1-23-7-5-8-28(2)21-26-12-17(22)19(27-21)29-13-15(14-29)20(31)25-11-16-10-24-18-6-3-4-9-30(16)18/h3-4,6,9-10,12,15,23H,5,7-8,11,13-14H2,1-2H3,(H,25,31)

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InChIKey

InChI 1.03BEIRHRPFAQSBMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
OpenEye OEToolkits 2.0.61-[5-fluoranyl-2-[methyl-[3-(methylamino)propyl]amino]pyrimidin-4-yl]-~{N}-(imidazo[1,2-a]pyridin-3-ylmethyl)azetidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6b1l:
Crystal structure of glycylpeptide N-tetradecanoyltransferase from Plasmodium vivax in complex with inhibitor IMP-0001173

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