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Summary Geometry Related PDB entries

1ET

Summary

Name:	6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Formula:	C23 H29 N5
Formal charge:	0
Formula weight:	375.51 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits	1.7.6	6-[2-[3-(aminomethyl)-5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
InChI	InChI	1.03	InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKey	InChI	1.03	JCCJTHWRJDOXTL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C

222415

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