Chemical Components in the PDB

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TES : Summary

Code

TES

One-letter code

X

Molecule name

TESTOSTERONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
OpenEye OEToolkits 1.5.0 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C19 H28 O2

Formal charge

0

Molecular weight

288.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

IUPAC InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

IUPAC InChI key

MUMGGOZAMZWBJJ-DYKIIFRCSA-N
TES

wwPDB Information

Atom count

49 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned