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Summary Geometry Related PDB entries

4F6

Summary

Name:	4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
Formula:	C23 H18 F N5 O
Formal charge:	0
Formula weight:	399.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
OpenEye OEToolkits	1.9.2	4-[6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F
InChI	InChI	1.03	InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1
InChIKey	InChI	1.03	OGLFUDJJJDTBFS-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
SMILES	CACTVS	3.385	Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N

223532

数据于2024-08-07公开中

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