Chemical Components in the PDB

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AE2 : Summary

Code

AE2

One-letter code

X

Molecule name

AETIOCHOLANOLONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one
OpenEye OEToolkits 1.5.0 (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-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 10.04 O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
SMILES CACTVS 3.341 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Canonical SMILES CACTVS 3.341 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 1.5.0 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+/m1/s1

IUPAC InChI key

QGXBDMJGAMFCBF-BNSUEQOYSA-N
AE2

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned