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EAA : Summary
Code
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EAA
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One-letter code
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X
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Molecule name
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ETHACRYNIC ACID
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Systematic names
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Formula
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C13 H12 Cl2 O4
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Formal charge
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0
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Molecular weight
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303.138 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl |
SMILES
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CACTVS |
3.341 |
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O |
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IUPAC InChI | InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) |
IUPAC InChI key | AVOLMBLBETYQHX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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31 (19 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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