Chemical Components in the PDB

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T03 : Summary

Code

T03

One-letter code

X

Molecule name

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazole

Formula

C9 H8 F N3 S

Formal charge

0

Molecular weight

209.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Fc1ccc(CSc2[nH]cnn2)cc1
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CSc2[nH]cnn2)F
Canonical SMILES CACTVS 3.352 Fc1ccc(CSc2[nH]cnn2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CSc2[nH]cnn2)F

IUPAC InChI

InChI=1S/C9H8FN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)

IUPAC InChI key

XLRSDRUBTQOPEY-UHFFFAOYSA-N
T03

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned