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Summary Geometry Related PDB entries

JTR

Summary

Name:	~{N}2-(2-methoxyphenyl)-~{N}4-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
Formula:	C19 H21 N5 O3 S
Formal charge:	0
Formula weight:	399.467 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21N5O3S/c1-13(2)28(25,26)17-11-7-5-9-15(17)23-19-21-12-20-18(24-19)22-14-8-4-6-10-16(14)27-3/h4-13H,1-3H3,(H2,20,21,22,23,24)
InChIKey	InChI	1.06	RASVMLMJDOZGLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2
SMILES	CACTVS	3.385	COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccccc3OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccccc3OC

226262

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