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Summary Geometry Related PDB entries

IFI

Summary

Name:	4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
Formula:	C19 H22 N8 O3
Formal charge:	0
Formula weight:	410.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-morpholin-4-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(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C19H22N8O3/c1-24-16(14(12-20-24)18(29)25-4-2-5-25)17(28)21-13-3-6-27-15(11-13)22-19(23-27)26-7-9-30-10-8-26/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,21,28)
InChIKey	InChI	1.03	XCQNFTGVTQAWMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCOCC5

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