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- ChemComp-STS: 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: STS
NameName: 2-[(1S)-1-benzyl-2-sulfanylethyl]-1H-imidazo[4,5-C]pyridin-5-ium

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Chemical information

Composition
Formula: C15H16N3S / Number of atoms: 35 / Formula weight: 270.373 / Formal charge: 1
Others

1y8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: STS / Model coordinates PDB-ID: 1Y8J
History
Create componentJan 12, 2005
Modify descriptorJun 4, 2011
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 10.04SCC(c2nc1c[nH+]ccc1n2)Cc3ccccc3
CACTVS 3.341SC[CH](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CS)c2[nH]c3cc[nH+]cc3n2

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SMILES CANONICAL

CACTVS 3.341SC[C@@H](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CS)c2[nH]c3cc[nH+]cc3n2

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InChI

InChI 1.03InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

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InChIKey

InChI 1.03DCUCDCAIOMIBEA-GFCCVEGCSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-[(1S)-1-benzyl-2-sulfanylethyl]-1H-imidazo[4,5-c]pyridin-5-ium
OpenEye OEToolkits 1.5.0(2S)-2-(1H-imidazo[4,5-c]pyridin-5-ium-2-yl)-3-phenyl-propane-1-thiol

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PDB entries

Showing all 1 items

PDB-1y8j:
Crystal Structure of human NEP complexed with an imidazo[4,5-c]pyridine inhibitor

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