Chemical Components in the PDB

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U98 : Summary

Code

U98

One-letter code

X

Molecule name

2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide
OpenEye OEToolkits 1.7.6 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-sulfonamide

Formula

C12 H10 F3 N3 O2 S

Formal charge

0

Molecular weight

317.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
SMILES CACTVS 3.370 N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F

IUPAC InChI

InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)

IUPAC InChI key

WOYXTNYWFYWXFO-UHFFFAOYSA-N
U98

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned