Chemical Components in the PDB

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MMJ : Summary

Code

MMJ

One-letter code

X

Molecule name

N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
OpenEye OEToolkits 1.7.6 N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine

Formula

C12 H14 N2 S

Formal charge

0

Molecular weight

218.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(sc1c2ccccc2)CNC)C
SMILES CACTVS 3.370 CNCc1sc(nc1C)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)c2ccccc2)CNC
Canonical SMILES CACTVS 3.370 CNCc1sc(nc1C)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)c2ccccc2)CNC

IUPAC InChI

InChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3

IUPAC InChI key

GFAGRBRYZWAUSV-UHFFFAOYSA-N
MMJ

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-29

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned