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Summary Geometry Related PDB entries

KA6

Summary

Name:	1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
Formula:	C20 H24 N8 O3
Formal charge:	0
Formula weight:	424.456 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	2-methyl-4-morpholin-4-ylcarbonyl-~{N}-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCCC1)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C20H24N8O3/c1-25-17(15(13-21-25)19(30)26-8-10-31-11-9-26)18(29)22-14-4-7-28-16(12-14)23-20(24-28)27-5-2-3-6-27/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,29)
InChIKey	InChI	1.03	CYTHALBFRRATMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5

223532

数据于2024-08-07公开中

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