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Summary Geometry Related PDB entries

7F5

Summary

Name:	3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Formula:	C19 H22 F N5
Formal charge:	0
Formula weight:	339.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
OpenEye OEToolkits	1.7.6	3-(3-fluorophenyl)-N-[2-[2-(5-methylimidazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C
InChI	InChI	1.03	InChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3
InChIKey	InChI	1.03	XNNXUOKGLOGLRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
SMILES	CACTVS	3.385	Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F

218853

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