Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AND : Summary

Code

AND

One-letter code

X

Molecule name

3-BETA-HYDROXY-5-ANDROSTEN-17-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,8alpha)-3-hydroxyandrost-5-en-17-one
OpenEye OEToolkits 1.5.0 (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

Formula

C19 H28 O2

Formal charge

0

Molecular weight

288.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

IUPAC InChI key

FMGSKLZLMKYGDP-USOAJAOKSA-N
AND

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