3EQ

[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid

Created:	2010-11-01
Last modified:	2011-06-04

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1 entries where 3EQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	24

2D diagram of 3EQ

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Chemical Component Summary
Name	[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[butyl-[2-methyl-3-(4-methylsulfanylphenyl)phenyl]sulfamoyl]naphthalen-1-yl]oxyethanoic acid
Formula	C₃₀ H₃₁ N O₅ S₂
Molecular Weight	549.701
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4cccc(c3ccc(SC)cc3)c4C)CCCC
SMILES	CACTVS	3.370	CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
SMILES	OpenEye OEToolkits	1.7.0	CCCCN(c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
Canonical SMILES	CACTVS	3.370	CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCC[N@@](c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
InChI	InChI	1.03	InChI=1S/C30H31NO5S2/c1-4-5-19-31(27-12-8-11-24(21(27)2)22-13-15-23(37-3)16-14-22)38(34,35)29-18-17-28(36-20-30(32)33)25-9-6-7-10-26(25)29/h6-18H,4-5,19-20H2,1-3H3,(H,32,33)
InChIKey	InChI	1.03	XUMLNRUSPQDSIN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53384645

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