ANB

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

Created:	2001-06-04
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where ANB is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	ANDROSTA-1,4-DIENE-3,17-DIONE
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	284.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	LUJVUUWNAPIQQI-QAGGRKNESA-N

Drug Info: DrugBank

DrugBank ID	DB07373
Name	Boldione
Groups	experimental
Synonyms	Androstadienedione 1,4-Androstadiene-3,17-dione 1-Dehydroandrostenedione Androsta-1,4-diene-3,17-dione Boldione
Categories	Androstanes Androstenes Fused-Ring Compounds Steroids
CAS number	897-06-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Pentaerythritol tetranitrate reductase	MSAEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682