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- ChemComp-QZ3: N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: QZ3
NameName: N-[4-(3-cyano-7-ethyl-5-methyl-2-oxo-1H-1,6-naphthyridin-4-yl)phenyl]methanesulfonamide

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Chemical information

Composition
Formula: C19H18N4O3S / Number of atoms: 45 / Formula weight: 382.436 / Formal charge: 0
Others

4uns

Type: non-polymer / PDB classification: HETAIN / Three letter code: QZ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UNS
History
Create componentMay 30, 2014
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=S(=O)(Nc3ccc(C=2c1c(nc(cc1NC(=O)C=2C#N)CC)C)cc3)C
CACTVS 3.385CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N
OpenEye OEToolkits 1.7.6CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N
OpenEye OEToolkits 1.7.6CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24)

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InChIKey

InChI 1.03RGARWRHBMWUMJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(3-cyano-7-ethyl-5-methyl-2-oxo-1,2-dihydro-1,6-naphthyridin-4-yl)phenyl]methanesulfonamide
OpenEye OEToolkits 1.7.6N-[4-(3-cyano-7-ethyl-5-methyl-2-oxidanylidene-1H-1,6-naphthyridin-4-yl)phenyl]methanesulfonamide

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PDB entries

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PDB-4uns:
Mtb TMK in complex with compound 40

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