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- ChemComp-4JG: 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JG
NameName: 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
Synonyms: 1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone

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Chemical information

Composition
Formula: C16H14N2OS / Number of atoms: 34 / Formula weight: 282.36 / Formal charge: 0
Others

4jgd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JGD
History
Create componentMar 11, 2013
Initial releaseMar 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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=C(c1sc(nc1C)Nc2ccc3c(c2)cccc3)C
CACTVS 3.370CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Nc2ccc3ccccc3c2)C(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Nc2ccc3ccccc3c2)C(=O)C

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InChI

InChI 1.03InChI=1S/C16H14N2OS/c1-10-15(11(2)19)20-16(17-10)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,17,18)

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InChIKey

InChI 1.03CELUMPGHYUOWHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
OpenEye OEToolkits 1.7.61-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone

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PDB entries

Showing all 1 items

PDB-4jgd:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A016

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