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- ChemComp-B9K: 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morphol... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9K
NameName: 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

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Chemical information

Composition
Formula: C20H23N5OS / Number of atoms: 50 / Formula weight: 381.495 / Formal charge: 0
Others

6ekd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EKD
History
Create componentSep 26, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
OpenEye OEToolkits 2.0.6Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
OpenEye OEToolkits 2.0.6Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)

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InChIKey

InChI 1.03IATSSYNKRCFJAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-6ekd:
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor

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