Chemical Components in the PDB

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444 : Summary

Code

444

One-letter code

X

Molecule name

N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide
OpenEye OEToolkits 1.5.0 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Formula

C17 H12 F9 N O3 S

Formal charge

0

Molecular weight

481.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
SMILES CACTVS 3.341 OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES CACTVS 3.341 OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

IUPAC InChI key

SGIWFELWJPNFDH-UHFFFAOYSA-N
444

wwPDB Information

Atom count

43 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned