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Summary Geometry Related PDB entries

IG9

Summary

Name:	4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide
Formula:	C21 H19 N7 O2
Formal charge:	0
Formula weight:	401.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(1-quinolin-2-ylimidazol-4-yl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1cn(cn1)c1ccc2ccccc2n1)N1CCC1
InChI	InChI	1.03	InChI=1S/C21H19N7O2/c1-26-19(15(11-23-26)21(30)27-9-4-10-27)20(29)25-17-12-28(13-22-17)18-8-7-14-5-2-3-6-16(14)24-18/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,29)
InChIKey	InChI	1.03	HLOIHBUUYVDORH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4

224931

数据于2024-09-11公开中

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