JRU

methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate

Created:	2023-08-09
Last modified:	2025-10-06

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1 entries where JRU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	18

2D diagram of JRU

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Chemical Component Summary
Name	methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
Formula	C₂₁ H₂₃ N₅ O₅ S
Molecular Weight	457.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC
InChI	InChI	1.06	InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26)
InChIKey	InChI	1.06	WOTRNTLJTKFKBA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171666075

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.