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- ChemComp-0H9: 2-[(4-methoxybenzyl)amino]ethanesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H9
NameName: 2-[(4-methoxybenzyl)amino]ethanesulfonic acid

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Chemical information

Composition
Formula: C10H15NO4S / Number of atoms: 31 / Formula weight: 245.295 / Formal charge: 0
Others

4fpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0H9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FPE
History
Create componentJun 29, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=S(=O)(O)CCNCc1ccc(OC)cc1
CACTVS 3.370COc1ccc(CNCC[S](O)(=O)=O)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CNCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(CNCC[S](O)(=O)=O)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CNCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14)

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InChIKey

InChI 1.03AYTRHBSMOPVTHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-methoxybenzyl)amino]ethanesulfonic acid
OpenEye OEToolkits 1.7.62-[(4-methoxyphenyl)methylamino]ethanesulfonic acid

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PDB entries

Showing all 1 items

PDB-4fpe:
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(4-Methoxybenzyl)ammonio]ethanesulfonate

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