CI2

(5BETA)-PREGNANE-3,20-DIONE

Created:	2004-11-16
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where CI2 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	55
Chiral Atom Count	7
Bond Count	58
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5BETA)-PREGNANE-3,20-DIONE
Systematic Name (OpenEye OEToolkits)	(5R,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula	C₂₁ H₃₂ O₂
Molecular Weight	316.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C
SMILES	CACTVS	3.341	CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Canonical SMILES	CACTVS	3.341	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI	InChI	1.03	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey	InChI	1.03	XMRPGKVKISIQBV-XWOJZHJZSA-N

Drug Info: DrugBank

DrugBank ID	DB07557
Name	3,20-Pregnanedione
Groups	experimental
Synonyms	5beta-pregnane-3,20-dione 5β-pregnane-3,20-dione 3,20-Pregnanedione
CAS number	128-23-4

Drug Targets

Name	Target Sequence	Pharmacological Action
Nuclear receptor coactivator 1	MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELL...	unknown
Retinoic acid receptor RXR-alpha	MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSP...	unknown
Nuclear receptor subfamily 1 group I member 3	MASREDELRNCVVCGDQATGYHFNALTCEGCKGFFRRTVSKSIGPTCPFA...	unknown
3-oxo-5-beta-steroid 4-dehydrogenase	MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYR...	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