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Summary Geometry Related PDB entries

KI4

Summary

Name:	N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide
Formula:	C22 H18 N8 O
Formal charge:	0
Formula weight:	410.431 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-methyl-3-(pyrimidin-5-ylamino)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(c(Nc2cncnc2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1
InChI	InChI	1.03	InChI=1S/C22H18N8O/c1-29-12-18(21(28-29)25-17-10-23-14-24-11-17)22(31)26-16-6-4-5-15(9-16)19-13-30-8-3-2-7-20(30)27-19/h2-14H,1H3,(H,25,28)(H,26,31)
InChIKey	InChI	1.03	BRDFXUKUYCJISF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1
SMILES	CACTVS	3.385	Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4

222415

數據於2024-07-10公開中

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