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Summary Geometry Related PDB entries

UF4

Summary

Name:	4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine
Formula:	C26 H25 N5 O3
Formal charge:	0
Formula weight:	455.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine
OpenEye OEToolkits	2.0.7	4-[3-[[(2~{S})-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methyl-but-3-yn-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C
InChI	InChI	1.03	InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1
InChIKey	InChI	1.03	DRBFONOVLOXKJM-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2
SMILES	CACTVS	3.385	COc1ccc(cn1)[CH]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OC[C@@H](O4)c5ccc(nc5)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5ccc(nc5)OC)N

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