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- ChemComp-KA2: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: KA2
NameName: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol

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Chemical information

Composition
Formula: C21H22N4O4S2 / Number of atoms: 53 / Formula weight: 458.554 / Formal charge: 0
Others

6rna

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KA2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RNA
History
Create componentMay 8, 2019
Initial releaseJul 17, 2019
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 3.385CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4

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InChI

InChI 1.03InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)

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InChIKey

InChI 1.03UHDOJINBFLDQJM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rna:
RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol

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