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- ChemComp-DEX: DEXAMETHASONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DEX
NameName: dexamethasone / Synonyms: 9A-FLUORO-16BETA-METHYLPREDNISOLONE
Commentmedication, antibiotic*YM

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Chemical information

Composition
Formula: C22H29FO5 / Number of atoms: 57 / Formula weight: 392.461 / Formal charge: 0
Others

1m2z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DEX / Model coordinates PDB-ID: 1M2Z
History
Create componentJul 19, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
CACTVS 3.341C[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
OpenEye OEToolkits 1.5.0CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

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SMILES CANONICAL

CACTVS 3.341C[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
OpenEye OEToolkits 1.5.0C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UREBDLICKHMUKA-CXSFZGCWSA-N

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SYSTEMATIC NAME

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

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