Chemical Components in the PDB

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PDN : Summary

Code

PDN

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 10.04 (8alpha,14beta,17alpha,20Z)-17,20,21-trihydroxypregna-1,4,20-triene-3,11-dione
OpenEye OEToolkits 1.5.0 (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

Formula

C21 H26 O5

Formal charge

0

Molecular weight

358.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2CC4(C(C3CCC1=CC(=O)C=CC1(C)C23)CCC4(O)C(\O)=C\O)C
SMILES CACTVS 3.341 C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(O)=CO
SMILES OpenEye OEToolkits 1.5.0 CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C
Canonical SMILES CACTVS 3.341 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
Canonical SMILES OpenEye OEToolkits 1.5.0 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

IUPAC InChI

InChI=1S/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

IUPAC InChI key

WZTZVUUYKIOIRV-LMZHSBCYSA-N
PDN

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned