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- ChemComp-QQH: [(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene... -

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Basic information

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

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Chemical information

Composition
Formula: C19H23N2O3S / Number of atoms: 48 / Formula weight: 359.463 / Formal charge: 1
Others

6exm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EXM
History
Create componentNov 8, 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=C1Cc3cccc(C)c3C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CC2=CC(=O)N3C(CSC3=C2[NH+](C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CC2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/p+1/t15-/m0/s1

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InChIKey

InChI 1.03ROYOKFGWFIQXTM-HNNXBMFYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-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-6exm:
The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK202)

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