Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

W11 : Summary

Code

W11

One-letter code

X

Molecule name

3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
OpenEye OEToolkits 1.5.0 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Formula

C18 H18 F3 N3 O3

Formal charge

0

Molecular weight

381.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
SMILES CACTVS 3.341 Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
Canonical SMILES CACTVS 3.341 Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F

IUPAC InChI

InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

IUPAC InChI key

KQOXLKOJHVFTRN-UHFFFAOYSA-N
W11

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned