7EV

5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid

Created:	2016-10-17
Last modified:	2017-01-18

Find Related PDB Entry
1 entries where 7EV 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	66
Chiral Atom Count	3
Bond Count	70
Aromatic Bond Count	18

2D diagram of 7EV

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
Systematic Name (OpenEye OEToolkits)	5-[4-[(1~{S},4~{S},5~{R})-5-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]pentanoic acid
Formula	C₂₉ H₂₇ Br O₈ S
Molecular Weight	615.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O
SMILES	CACTVS	3.385	OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C29H27BrO8S/c30-20-8-14-23(15-9-20)38-39(34,35)25-17-24-27(28(29(25)37-24)19-4-10-21(31)11-5-19)18-6-12-22(13-7-18)36-16-2-1-3-26(32)33/h4-15,24-25,29,31H,1-3,16-17H2,(H,32,33)/t24-,25+,29+/m0/s1
InChIKey	InChI	1.03	LSALAYUZMCPLPU-BOCWGRARSA-N

Related Resource References

Resource Name	Reference
PubChem	137348605

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.