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GW6 : Summary

Code

GW6

One-letter code

X

Molecule name

(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate

Synonyms

Fluticasone furoate

Systematic names

ProgramVersionName
ACDLabs 10.04 (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate
OpenEye OEToolkits 1.5.0 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Formula

C27 H29 F3 O6 S

Formal charge

0

Molecular weight

538.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCF)C5(OC(=O)c1occc1)C4(C)CC(O)C3(F)C2(C=CC(=O)C=C2C(F)CC3C4CC5C)C
SMILES CACTVS 3.341 C[CH]1C[CH]2[CH]3C[CH](F)C4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=O)SCF
SMILES OpenEye OEToolkits 1.5.0 CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)SCF
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F

IUPAC InChI

InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1

IUPAC InChI key

XTULMSXFIHGYFS-VLSRWLAYSA-N
GW6

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned