Chemical Components in the PDB

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K5I : Summary

Code

K5I

One-letter code

X

Molecule name

2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid

Formula

C19 H11 F3 N2 O2 S2

Formal charge

0

Molecular weight

420.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N
Canonical SMILES CACTVS 3.385 OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N

IUPAC InChI

InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)

IUPAC InChI key

ABUKUMWSIDVZJQ-UHFFFAOYSA-N
K5I

wwPDB Information

Atom count

39 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-19

Last modified at

2022-11-11

Status

Released

Obsoleted

Not Assigned