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- ChemComp-9XK: ~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XK
NameName: ~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide

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Chemical information

Composition
Formula: C22H18N4O2S3 / Number of atoms: 49 / Formula weight: 466.599 / Formal charge: 0
Others

5okt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9XK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OKT
History
Create componentJul 26, 2017
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4

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InChI

InChI 1.03InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)

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InChIKey

InChI 1.03WRKPZSMRWPJJDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide

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PDB entries

Showing all 2 items

PDB-5okt:
Crystal structure of human Casein Kinase I delta in complex with IWP-2

PDB-6t5i:
The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with inhibitor of WNT production (IWP)-2

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