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Summary Geometry Related PDB entries

88A

Summary

Name:	8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Synonyms:	[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
Formula:	C23 H23 N5 O3 S
Formal charge:	0
Formula weight:	449.525 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
OpenEye OEToolkits	1.9.2	8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C
InChI	InChI	1.03	InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
InChIKey	InChI	1.03	UUVZHZJBZYONMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5
SMILES	OpenEye OEToolkits	1.9.2	CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5

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