ESZ

(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol

Created:	2014-05-20
Last modified:	2014-10-08

Find Related PDB Entry
1 entries where ESZ is found as a standalone ligand

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	44
Chiral Atom Count	6
Bond Count	47
Aromatic Bond Count	6

2D diagram of ESZ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
Systematic Name (OpenEye OEToolkits)	(8R,9S,13S,14S,16R,17R)-16-bromanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Formula	C₁₈ H₂₃ Br O₂
Molecular Weight	351.278
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
SMILES	CACTVS	3.385	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
SMILES	OpenEye OEToolkits	1.9.2	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O
InChI	InChI	1.03	InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKey	InChI	1.03	ICCJJRSEGGYXMX-ZXXIGWHRSA-N

Related Resource References

Resource Name	Reference
PubChem	66401
ChEMBL	CHEMBL1627335
ChEBI	CHEBI:34171

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.