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Summary Geometry Related PDB entries

R0J

Summary

Name:	3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
Formula:	C20 H18 Cl F3 N6 O
Formal charge:	0
Formula weight:	450.845 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
OpenEye OEToolkits	2.0.7	3-[[5-chloranyl-1-[4,4,4-tris(fluoranyl)butyl]imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5
InChI	InChI	1.03	InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2
InChIKey	InChI	1.03	LFTDMBPFJHQLEH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15
SMILES	CACTVS	3.385	FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl

224931

数据于2024-09-11公开中

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