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Summary Geometry Related PDB entries

5GX

Summary

Name:	7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine
Formula:	C21 H18 Cl N7
Formal charge:	0
Formula weight:	403.868 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-7-[1-(phenylmethyl)pyrazol-4-yl]-3H-imidazo[4,5-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18ClN7/c1-13-16(12-28(2)27-13)20-25-19-18(17(22)9-23-21(19)26-20)15-8-24-29(11-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,23,25,26)
InChIKey	InChI	1.03	IDYBEIZHMAGVLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2
SMILES	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5

222415

数据于2024-07-10公开中

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