Chemical Components in the PDB

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EXM : Summary

Code

EXM

One-letter code

X

Molecule name

(8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione

Synonyms

Exemestane, aromasin

Systematic names

ProgramVersionName
ACDLabs 12.01 (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione
OpenEye OEToolkits 1.7.2 (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

Formula

C20 H24 O2

Formal charge

0

Molecular weight

296.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C1\C(=C)CC3C(C1(C=C2)C)CCC4(C(=O)CCC34)C
SMILES CACTVS 3.370 C[C]12CC[CH]3[CH](CC(=C)C4=CC(=O)C=C[C]34C)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.7.2 CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
Canonical SMILES CACTVS 3.370 C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C

IUPAC InChI

InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

IUPAC InChI key

BFYIZQONLCFLEV-DAELLWKTSA-N
EXM

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned