Chemical Components in the PDB

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DEX : Summary

Code

DEX

One-letter code

X

Molecule name

DEXAMETHASONE

Synonyms

9A-FLUORO-16BETA-METHYLPREDNISOLONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (11alpha,14beta,16alpha,17alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
OpenEye OEToolkits 1.5.0 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Formula

C22 H29 F O5

Formal charge

0

Molecular weight

392.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
SMILES CACTVS 3.341 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C

IUPAC InChI

InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

IUPAC InChI key

UREBDLICKHMUKA-CXSFZGCWSA-N
DEX

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned