T3U

4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

Created:	2022-12-20
Last modified:	2024-01-10

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1 entries where T3U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	22

2D diagram of T3U

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Chemical Component Summary
Name	4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Systematic Name (OpenEye OEToolkits)	4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula	C₂₂ H₂₀ Cl N₅ O₄ S
Molecular Weight	485.943
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O)(=O)N(C)C
Canonical SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O)(=O)N(C)C
InChI	InChI	1.06	InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)
InChIKey	InChI	1.06	ZCEDSBRRQLSVCI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169501681

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.