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- ChemComp-S2T: (2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: S2T
NameName: (2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid

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Chemical information

Composition
Formula: C10H9ClO4 / Number of atoms: 24 / Formula weight: 228.629 / Formal charge: 0
Others

4ob6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OB6
History
Create componentJan 23, 2014
Initial releaseJul 23, 2014
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 12.01Clc1ccccc1C(OC(=O)C)C(=O)O
CACTVS 3.385CC(=O)O[CH](C(O)=O)c1ccccc1Cl
OpenEye OEToolkits 1.7.6CC(=O)OC(c1ccccc1Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)O[C@H](C(O)=O)c1ccccc1Cl
OpenEye OEToolkits 1.7.6CC(=O)O[C@@H](c1ccccc1Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1

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InChIKey

InChI 1.03KCSVPDYDUYOIJU-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-acetyloxy-2-(2-chlorophenyl)ethanoic acid

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PDB entries

Showing all 2 items

PDB-4ob6:
Complex structure of esterase rPPE S159A/W187H and substrate (S)-Ac-CPA

PDB-4ou4:
Crystal structure of esterase rPPE mutant S159A complexed with (S)-Ac-CPA

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