Chemical Components in the PDB

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3WW : Summary

Code

3WW

One-letter code

X

Molecule name

(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
OpenEye OEToolkits 1.9.2 (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine

Formula

C11 H12 N2 S

Formal charge

0

Molecular weight

204.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccsc1C(N)Cc2ccccc2
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)c2sccn2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CC(c2nccs2)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1)c2sccn2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C[C@@H](c2nccs2)N

IUPAC InChI

InChI=1S/C11H12N2S/c12-10(11-13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7,10H,8,12H2/t10-/m0/s1

IUPAC InChI key

ADXGZQRJIYRSGK-JTQLQIEISA-N
3WW

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-01

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned