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- ChemComp-C8N: [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8N
NameName: [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

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Chemical information

Composition
Formula: C21H21N2O3S / Number of atoms: 48 / Formula weight: 381.468 / Formal charge: 1
Others

6ev0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EV0
History
Create componentNov 20, 2017
Modify chargeNov 29, 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 3.385C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6C[NH+](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6C[NH+](C)C1=C2N([C@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1

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InChIKey

InChI 1.03BCEJXMPUFHXHBT-QGZVFWFLSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-6ev0:
The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (AC129)

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