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Summary Geometry Related PDB entries

4EK

Summary

Name:	6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
Formula:	C21 H18 F N5
Formal charge:	0
Formula weight:	359.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
OpenEye OEToolkits	1.9.2	6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-pyridin-2-yl-imidazo[1,2-b]pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F
InChI	InChI	1.03	InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
InChIKey	InChI	1.03	RKERQEKFTWWCEY-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(c1)[C@H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
SMILES	CACTVS	3.385	Fc1cccc(c1)[CH]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccnc(c1)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5cccc(c5)F
SMILES	OpenEye OEToolkits	1.9.2	c1ccnc(c1)c2cnc3n2nc(cc3)N4CCCC4c5cccc(c5)F

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