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- ChemComp-16X: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 16X
NameName: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C14H12N6O2S / Number of atoms: 35 / Formula weight: 328.349 / Formal charge: 0
Others

2x4f

Type: non-polymer / PDB classification: HETAIN / Three letter code: 16X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X4F
History
Create componentJan 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4
CACTVS 3.352Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2
OpenEye OEToolkits 1.6.1Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4

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SMILES CANONICAL

CACTVS 3.352Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2
OpenEye OEToolkits 1.6.1Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4

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InChI

InChI 1.03InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20-21-22-20/h2-7H,1H3,(H2,15,17)(H,16,18,19)

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InChIKey

InChI 1.03ZESXKVDYAMYFKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.6.14-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[3-(1,2,3-dioxaziridin-3-yl)phenyl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-2x4f:
The Crystal Structure of the human myosin light chain kinase LOC340156.

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