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Summary Geometry Related PDB entries

JRL

Summary

Name:	4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-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-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1)N1CCC1
InChI	InChI	1.03	InChI=1S/C21H19N7O2/c1-26-18(15(12-22-26)20(30)27-9-5-10-27)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,24,25,29)
InChIKey	InChI	1.03	WIFHDHBCCRURLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

222415

数据于2024-07-10公开中

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