1EW

6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

Created:	2013-01-08
Last modified:	2013-04-24

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2 entries where 1EW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	18

2D diagram of 1EW

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Chemical Component Summary
Name	6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Systematic Name (OpenEye OEToolkits)	6-[2-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-4-(3-azanylpropyl)phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₅ H₃₃ N₅
Molecular Weight	403.563
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)CCc3nc(N)cc(c3)C)C
SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN
Canonical SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN
InChI	InChI	1.03	InChI=1S/C25H33N5/c1-17-12-22(29-24(27)14-17)9-6-19-5-7-20(4-3-11-26)21(16-19)8-10-23-13-18(2)15-25(28)30-23/h5,7,12-16H,3-4,6,8-11,26H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKey	InChI	1.03	KSYDDSWEHNSQGZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71304801
ChEMBL	CHEMBL2326359

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.