Chemical Components in the PDB

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82X : Summary

Code

82X

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
OpenEye OEToolkits 1.5.0 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

Formal charge

0

Molecular weight

538.442 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

WPHVYHBQJIXGIJ-UHFFFAOYSA-N
82X

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned