Chemical Components in the PDB

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3MT : Summary

Code

3MT

One-letter code

X

Molecule name

3-METHYLTHIAZOLIUM ION

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0 3-methyl-1,3-thiazol-3-ium

Formula

C4 H6 N S

Formal charge

1

Molecular weight

100.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 s1cc[n+](c1)C
SMILES CACTVS 3.341 C[n+]1cscc1
SMILES OpenEye OEToolkits 1.5.0 C[n+]1ccsc1
Canonical SMILES CACTVS 3.341 C[n+]1cscc1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[n+]1ccsc1

IUPAC InChI

InChI=1S/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1

IUPAC InChI key

PIDRHKDECUFWTG-UHFFFAOYSA-N
3MT

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned