Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ANB : Summary

Code

ANB

One-letter code

X

Molecule name

ANDROSTA-1,4-DIENE-3,17-DIONE

Systematic names

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

Formula

C19 H24 O2

Formal charge

0

Molecular weight

284.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[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)CCC4=CC(=O)C=C[C@]34C

IUPAC InChI

InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

IUPAC InChI key

LUJVUUWNAPIQQI-QAGGRKNESA-N
ANB

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned