IG3

~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide

Created:	2022-03-18
Last modified:	2022-08-31

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1 entries where IG3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	23

2D diagram of IG3

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Chemical Component Summary
Name	~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
Formula	C₂₆ H₂₃ N₇ O₄ S₃
Molecular Weight	593.7
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3=Nc4c(nccn4)C(=O)N3CCc5ccccc5
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3=Nc4c(nccn4)C(=O)N3CCc5ccccc5
InChI	InChI	1.06	InChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34)
InChIKey	InChI	1.06	ZQUVBPXCXCKORU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146269130

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.