PDB Chemical Component PDN

Ideal Model

Chemical Description

Name 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE
Synonyms PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRIONE; 1-CORTISONE; DEHYDROCORTISONE
Formula C21 H26 O5
Formal charge 0
Molecular weight 358.428 g/mol
Component type NON-POLYMER

Chemical features

Atom count 52
Chiral atom count 6
Chiral atoms C8 C9 C10 C13 C14 C17
Bond count 55
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (8alpha,14beta,17alpha,20Z)-17,20,21-trihydroxypregna-1,4,20-triene-3,11-dione
Systematic name (OpenEye OEToolkits) (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethenyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)\C(O)=C\O
SMILES (CACTVS) C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(O)=CO
Stereo SMILES (OpenEye) C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)O)O)CCC4=CC(=O)C=C[C@]34C
InChI descriptor InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,22,25-26H,3-4,6,8,10H2,1-2H3/b17-11-/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey descriptor WZTZVUUYKIOIRV-LMZHSBCYBG

Status Information

Last modified 2008-10-14
Created 2001-06-04
Release status REL
Model PDB code 1H61
Processing site EBI