Chemical Components in the PDB

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F3F : Summary

Code

F3F

One-letter code

X

Molecule name

S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
OpenEye OEToolkits 1.5.0 S-[[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]] 5-(2-phenylethynyl)furan-2-carbothioate

Formula

C16 H8 F3 N3 O2 S

Formal charge

0

Molecular weight

363.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
SMILES CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F

IUPAC InChI

InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

IUPAC InChI key

VNGWUVBXUIDQTK-UHFFFAOYSA-N
F3F

wwPDB Information

Atom count

33 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned