Chemical Components in the PDB

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A21 : Summary

Code

A21

One-letter code

X

Molecule name

(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0 (5S)-2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

Formula

C13 H12 F4 N2 O S

Formal charge

0

Molecular weight

320.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
SMILES CACTVS 3.341 C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F
Canonical SMILES CACTVS 3.341 C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F

IUPAC InChI

InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

IUPAC InChI key

KNHNFKZUNFPPQE-MADCSZMMSA-N
A21

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned