Chemical Components in the PDB

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AON : Summary

Code

AON

One-letter code

X

Molecule name

5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta,5beta,17beta)-androstane-3,17-diol
OpenEye OEToolkits 1.5.0 (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Formula

C19 H32 O2

Formal charge

0

Molecular weight

292.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O

IUPAC InChI

InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1

IUPAC InChI key

CBMYJHIOYJEBSB-MFXFBURESA-N
AON

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned