EF2

S-Thalidomide

Created:	2013-12-05
Last modified:	2014-09-05

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24 entries where EF2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	6

2D diagram of EF2

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Chemical Component Summary
Name	S-Thalidomide
Systematic Name (OpenEye OEToolkits)	2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione
Formula	C₁₃ H₁₀ N₂ O₄
Molecular Weight	258.229
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
SMILES	CACTVS	3.385	O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
Canonical SMILES	CACTVS	3.385	O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O
InChI	InChI	1.03	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
InChIKey	InChI	1.03	UEJJHQNACJXSKW-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	92142
ChEMBL	CHEMBL426123
ChEBI	CHEBI:61918
CCDC/CSD	THALID10, THALID12, THALID11, THALID03
COD	1518142, 1513336, 1513335

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.