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Summary Geometry Related PDB entries

5JG

Summary

Name:	6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
Formula:	C20 H23 Cl F N5 O2
Formal charge:	0
Formula weight:	419.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
OpenEye OEToolkits	1.9.2	6-chloranyl-2-(2-fluoranyl-4,5-dimethoxy-phenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
InChI	InChI	1.03	InChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
InChIKey	InChI	1.03	IRGAIDAWHGYOKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CCNCC4)c3n2
SMILES	CACTVS	3.385	COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CCNCC4)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cc(c(cc1OC)F)c2[nH]c3c(n2)c(c(cn3)Cl)NCC4CCNCC4
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(c(cc1OC)F)c2[nH]c3c(n2)c(c(cn3)Cl)NCC4CCNCC4

223532

数据于2024-08-07公开中

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