RCSB PDB - XFN Ligand Summary Page

XFN

6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)

Created: 2010-05-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count56
Aromatic Bond Count18
2D diagram of XFN

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Chemical Component Summary

Name6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
Systematic Name (OpenEye OEToolkits)6-[2-[3-azanyl-5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine
FormulaC22 H27 N5
Molecular Weight361.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C
SMILESCACTVS3.370Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILESOpenEye OEToolkits1.7.0Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C
Canonical SMILESCACTVS3.370 Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C
InChIInChI1.03 InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyInChI1.03 WZQDEYWNUPXXDO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 49852670
ChEMBL CHEMBL1615292