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- ChemComp-42O: (3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 42O
NameName: (3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C22H19NO3S / Number of atoms: 46 / Formula weight: 377.456 / Formal charge: 0
Others

5f1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F1R
History
Create componentJan 22, 2015
Other modificationJan 23, 2015
Other modificationDec 3, 2015
Initial releaseMar 16, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.4c1ccc2c(c1)cccc2CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.4c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H19NO3S/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1

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InChIKey

InChI 1.03BMDMKWJIRFLEEY-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-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-5f1r:
The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (C10)

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