Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AOI : Summary

Code

AOI

One-letter code

X

Molecule name

Androsterone

Synonyms

(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
OpenEye OEToolkits 1.7.6 (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

Formula

C19 H30 O2

Formal charge

0

Molecular weight

290.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
SMILES CACTVS 3.385 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
SMILES OpenEye OEToolkits 1.7.6 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O

IUPAC InChI

InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

IUPAC InChI key

QGXBDMJGAMFCBF-HLUDHZFRSA-N
AOI

wwPDB Information

Atom count

51 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-25

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned