Chemical Components in the PDB

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3EA : Summary

Code

3EA

One-letter code

X

Molecule name

2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]ethanoic acid

Formula

C24 H23 F3 N2 O5

Formal charge

0

Molecular weight

476.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cn4ccc3cc(OCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)ccc34
SMILES CACTVS 3.341 CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c1onc4C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCOc3ccc4c(c3)ccn4CC(=O)O
Canonical SMILES CACTVS 3.341 CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c1onc4C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCOc3ccc4c(c3)ccn4CC(=O)O

IUPAC InChI

InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

IUPAC InChI key

TWVYNPULGKGJOS-UHFFFAOYSA-N
3EA

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned