Chemical Components in the PDB

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3EQ : Summary

Code

3EQ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
OpenEye OEToolkits 1.7.0 2-[4-[butyl-[2-methyl-3-(4-methylsulfanylphenyl)phenyl]sulfamoyl]naphthalen-1-yl]oxyethanoic acid

Formula

C30 H31 N O5 S2

Formal charge

0

Molecular weight

549.701 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

XUMLNRUSPQDSIN-UHFFFAOYSA-N
3EQ

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-01

Last modified at

2011-10-07

Status

Released

Obsoleted

Not Assigned