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Summary Geometry Related PDB entries

JSL

Summary

Name:	~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
Formula:	C20 H23 N5 O4 S
Formal charge:	0
Formula weight:	429.493 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-16(18)24-20-22-12-21-19(25-20)23-15-10-9-14(28-3)11-17(15)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25)
InChIKey	InChI	1.06	SJDNTFXRKKDOLU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1
SMILES	CACTVS	3.385	COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)OC

222624

數據於2024-07-17公開中

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