Chemical Components in the PDB

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O90 : Summary

Code

O90

One-letter code

X

Molecule name

{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
OpenEye OEToolkits 1.6.1 2-[3-chloro-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethanoic acid

Formula

C22 H21 Cl F3 N O4 S

Formal charge

0

Molecular weight

487.92 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)c(Cl)c3
SMILES CACTVS 3.352 CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O
Canonical SMILES CACTVS 3.352 CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O

IUPAC InChI

InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)

IUPAC InChI key

TZBRFAASYWFUGK-UHFFFAOYSA-N
O90

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned