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- ChemComp-6UE: 1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UE
NameName: 1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea

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Chemical information

Composition
Formula: C25H20N4O / Number of atoms: 50 / Formula weight: 392.453 / Formal charge: 0
Others

5kmi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMI
History
Create componentJun 27, 2016
Initial releaseDec 28, 2016
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 3.385Cc1ncc(NC(=O)N[CH]2c3ccccc3c4ccccc24)c(n1)c5ccccc5
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)NC3c4ccccc4-c5c3cccc5

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(NC(=O)N[C@H]2c3ccccc3c4ccccc24)c(n1)c5ccccc5
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)NC3c4ccccc4-c5c3cccc5

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InChI

InChI 1.03InChI=1S/C25H20N4O/c1-16-26-15-22(23(27-16)17-9-3-2-4-10-17)28-25(30)29-24-20-13-7-5-11-18(20)19-12-6-8-14-21(19)24/h2-15,24H,1H3,(H2,28,29,30)

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InChIKey

InChI 1.03PKOROKYRNIDSPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea

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PDB entries

Showing all 1 items

PDB-5kmi:
TrkA JM-kinase with 1-(9{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea

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