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Summary Geometry Related PDB entries

XFH

Summary

Name:	6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C22 H26 N4
Formal charge:	0
Formula weight:	346.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	1.7.0	6-[2-[3-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(c3)C)C
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C
InChI	InChI	1.03	InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
InChIKey	InChI	1.03	JVYPSLPLMFVFFX-UHFFFAOYSA-N

219140

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