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TH8 : Summary
Code
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TH8
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One-letter code
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X
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Molecule name
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THIAMPHENICOL
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Systematic names
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Formula
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C12 H15 Cl2 N O5 S
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Formal charge
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0
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Molecular weight
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356.222 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO |
SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O |
Canonical SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O |
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IUPAC InChI | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 |
IUPAC InChI key | OTVAEFIXJLOWRX-NXEZZACHSA-N |
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wwPDB Information |
Atom count
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36 (21 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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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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2008-08-28
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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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