Chemical Components in the PDB

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AS4 : Summary

Code

AS4

One-letter code

X

Molecule name

ALDOSTERONE

Synonyms

(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL

Systematic names

ProgramVersionName
ACDLabs 10.04 (11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al
OpenEye OEToolkits 1.5.0 (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

Formula

C21 H28 O5

Formal charge

0

Molecular weight

360.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
SMILES CACTVS 3.341 C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
Canonical SMILES CACTVS 3.341 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O

IUPAC InChI

InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

IUPAC InChI key

PQSUYGKTWSAVDQ-ZVIOFETBSA-N
AS4

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned