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- ChemComp-68U: N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzot... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68U
NameName: N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H16N4O3S / Number of atoms: 42 / Formula weight: 368.41 / Formal charge: 0
Others

5i5z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I5Z
History
Create componentFeb 18, 2016
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
CACTVS 3.385CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cncc(c2n1)c3ccc4c(c3)CS(=O)(=O)N4C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cncc(c2n1)c3ccc4c(c3)CS(=O)(=O)N4C

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InChI

InChI 1.03InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)

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InChIKey

InChI 1.03DFYVDBLGPYTIAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
OpenEye OEToolkits 2.0.4~{N}-methyl-8-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]-1,6-naphthyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5i5z:
CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide

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