![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
064 : Summary
Code ![](/pdbe/static/images/help.png)
|
064
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C28 H22 Cl3 N O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
542.838 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl |
SMILES
|
CACTVS |
3.341 |
CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)c1onc(c1COc2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BYTNEISLBIENSA-MDZDMXLPSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
58 (36 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2008-06-05
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|