Chemical Components in the PDB

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S0B : Summary

Code

S0B

One-letter code

X

Molecule name

(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
OpenEye OEToolkits 1.7.6 (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

Formula

C12 H16 N2 S

Formal charge

0

Molecular weight

220.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=C(SC(C)C1)NCCc2ccccc2
SMILES CACTVS 3.385 C[CH]1CN=C(NCCc2ccccc2)S1
SMILES OpenEye OEToolkits 1.7.6 CC1CN=C(S1)NCCc2ccccc2
Canonical SMILES CACTVS 3.385 C[C@@H]1CN=C(NCCc2ccccc2)S1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CN=C(S1)NCCc2ccccc2

IUPAC InChI

InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1

IUPAC InChI key

CGXLCYZPSOHWJJ-SNVBAGLBSA-N
S0B

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-06

Last modified at

2014-04-11

Status

Released

Obsoleted

Not Assigned