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Summary

Name:	methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
Synonyms:	ortho-cresol,2-methylphenol
Formula:	C21 H23 N5 O5 S
Formal charge:	0
Formula weight:	457.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
SMILES	CACTVS	3.385	COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC

223790

PDB entries from 2024-08-14

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