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- ChemComp-4N1: 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4N1
NameName: 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium

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Chemical information

Composition
Formula: C16H19N4O2S / Number of atoms: 42 / Formula weight: 331.413 / Formal charge: 1
Others

2nb3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4N1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2NB3
History
Create componentApr 1, 2016
Initial releaseNov 15, 2017
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

ACDLabs 12.01c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS
CACTVS 3.385COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS
OpenEye OEToolkits 1.7.6Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS
OpenEye OEToolkits 1.7.6Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC

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InChI

InChI 1.03InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1

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InChIKey

InChI 1.03IOWWPLTUCPQFIL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
OpenEye OEToolkits 1.7.6[4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-pyridin-1-ium-2-yl]methanethiol

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PDB entries

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PDB-5vkg:
Solution-state NMR structural ensemble of human Tsg101 UEV in complex with tenatoprazole

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