Chemical Components in the PDB

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K3U : Summary

Code

K3U

One-letter code

X

Molecule name

S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
OpenEye OEToolkits 2.0.6 ~{S}-phenacyl (2~{R})-4,4,4-tris(fluoranyl)-2-(phenylmethyl)butanethioate

Formula

C19 H17 F3 O2 S

Formal charge

0

Molecular weight

366.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2

IUPAC InChI

InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1

IUPAC InChI key

CADIQQIULRUWPM-MRXNPFEDSA-N
K3U

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-01

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned