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- ChemComp-BY8: (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: BY8
NameName: (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C23H21NO3S / Number of atoms: 49 / Formula weight: 391.483 / Formal charge: 0
Others

6eut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EUT
History
Create componentOct 31, 2017
Initial releaseMay 2, 2018
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 3.385Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15
OpenEye OEToolkits 2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CC2=CC(=O)N3[C@@H](CSC3=C2C4CC4)C(O)=O)c5ccccc15
OpenEye OEToolkits 2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1

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InChIKey

InChI 1.03XQPUCYFOBBJYCO-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6eut:
The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (KSK67)

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