Chemical Components in the PDB

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TH8 : Summary

Code

TH8

One-letter code

X

Molecule name

THIAMPHENICOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide
OpenEye OEToolkits 1.5.0 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]ethanamide

Formula

C12 H15 Cl2 N O5 S

Formal charge

0

Molecular weight

356.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO
SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O

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
TH8

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned