Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GH5 : Summary

Code

GH5

One-letter code

X

Molecule name

4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

Formula

C17 H18 F3 N3 O2

Formal charge

0

Molecular weight

353.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F

IUPAC InChI

InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2

IUPAC InChI key

ROEPMLPFAFHQCH-UHFFFAOYSA-N
GH5

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-17

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned