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Summary Geometry Related PDB entries

XFJ

Summary

Name:	6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
Formula:	C21 H25 N5
Formal charge:	0
Formula weight:	347.457 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
OpenEye OEToolkits	1.7.0	6-[2-[5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N)C
InChI	InChI	1.03	InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
InChIKey	InChI	1.03	KZHFSPGMRFCRCE-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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