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- ChemComp-3ER: (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ER
NameName: (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid

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Chemical information

Composition
Formula: C9H10ClNO4S / Number of atoms: 26 / Formula weight: 263.698 / Formal charge: 0
Others

4pie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PIE
History
Create componentAug 12, 2014
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)O
CACTVS 3.385C[S](=O)(=O)N[CH](C(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)N[C@H](C(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.7.6CS(=O)(=O)N[C@@H](c1cccc(c1)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H10ClNO4S/c1-16(14,15)11-8(9(12)13)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3,(H,12,13)/t8-/m0/s1

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InChIKey

InChI 1.03JZLYQGOUHRQDNM-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-(3-chlorophenyl)-2-(methylsulfonylamino)ethanoic acid

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