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Summary Geometry Related PDB entries

K51

Summary

Name:	4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
Formula:	C18 H19 N5 O
Formal charge:	0
Formula weight:	321.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile
OpenEye OEToolkits	1.5.0	4-[6-[[(2S)-1-hydroxy-3-methyl-butan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
SMILES	CACTVS	3.341	CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
InChI	InChI	1.03	InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKey	InChI	1.03	CQZVJEKKNHOFNB-OAHLLOKOSA-N

223532

PDB entries from 2024-08-07

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