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- ChemComp-JN5: (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN5
NameName: (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

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Chemical information

Composition
Formula: C20H16N6S / Number of atoms: 43 / Formula weight: 372.446 / Formal charge: 0
Others

3cy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CY3
History
Create componentMay 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4
CACTVS 3.341N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4

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SMILES CANONICAL

CACTVS 3.341N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4

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InChI

InChI 1.03InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1

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InChIKey

InChI 1.03RCYPVQCPYKNSTG-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
OpenEye OEToolkits 1.5.02-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-3cy3:
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and the JNK inhibitor V

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