82X

3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid

Created:	2009-05-06
Last modified:	2011-06-04

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1 entries where 82X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	29

2D diagram of 82X

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Chemical Component Summary
Name	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
Formula	C₂₈ H₂₁ Cl₂ N O₄ S
Molecular Weight	538.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C
SMILES	CACTVS	3.341	CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O
Canonical SMILES	CACTVS	3.341	CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKey	InChI	1.03	WPHVYHBQJIXGIJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL558143
PubChem	25166350
ChEMBL	CHEMBL558143

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.