Chemical Components in the PDB

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ANO : Summary

Code

ANO

One-letter code

X

Molecule name

5-BETA-ANDROSTANE-3,17-DIONE

Systematic names

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

Formula

C19 H28 O2

Formal charge

0

Molecular weight

288.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
SMILES CACTVS 3.341 C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
Canonical SMILES CACTVS 3.341 C[C@]12CCC(=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@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=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/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1

IUPAC InChI key

RAJWOBJTTGJROA-QJISAEMRSA-N
ANO

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