SS7

4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate

Created:	2014-01-07
Last modified:	2014-12-31

Find Related PDB Entry
1 entries where SS7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of SS7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
Systematic Name (OpenEye OEToolkits)	[4-[(2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]propoxy]-3,5-dimethyl-phenyl] ethanoate
Formula	C₂₁ H₂₁ N O₅
Molecular Weight	367.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Oc3cc(c(OCC(N2C(=O)c1ccccc1C2=O)C)c(c3)C)C)C
SMILES	CACTVS	3.385	C[CH](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
Canonical SMILES	CACTVS	3.385	C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
InChI	InChI	1.03	InChI=1S/C21H21NO5/c1-12-9-16(27-15(4)23)10-13(2)19(12)26-11-14(3)22-20(24)17-7-5-6-8-18(17)21(22)25/h5-10,14H,11H2,1-4H3/t14-/m0/s1
InChIKey	InChI	1.03	UICXIWCGDWFHDK-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	12101333

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.