LSG

5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide

Created:	2010-04-08
Last modified:	2011-06-04

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1 entries where LSG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	11

2D diagram of LSG

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Chemical Component Summary
Name	5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide
Systematic Name (OpenEye OEToolkits)	5-ethanoyl-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-pyrrole-3-carboxamide
Formula	C₁₆ H₁₇ F I N₃ O₄
Molecular Weight	461.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)Nc2c(cc(C(=O)C)n2C)C(=O)NOCCO
SMILES	CACTVS	3.370	Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)c1cc(c(n1C)Nc2ccc(cc2F)I)C(=O)NOCCO
Canonical SMILES	CACTVS	3.370	Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=O)c1cc(c(n1C)Nc2ccc(cc2F)I)C(=O)NOCCO
InChI	InChI	1.03	InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
InChIKey	InChI	1.03	WRHOGNMBUWCIAC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1169814
PubChem	24784164
ChEMBL	CHEMBL1169814

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.