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Summary Geometry Related PDB entries

S97

Summary

Name:	6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C24 H27 N5
Formal charge:	0
Formula weight:	385.505 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	1.7.6	6-[2-[3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(ccc2c1ncc2)CCc3cc(cc(c3)CN)CCc4nc(N)cc(c4)C
InChI	InChI	1.03	InChI=1S/C24H27N5/c1-16-10-22(28-23(26)11-16)6-3-18-12-17(13-19(14-18)15-25)2-5-21-7-4-20-8-9-27-24(20)29-21/h4,7-14H,2-3,5-6,15,25H2,1H3,(H2,26,28)(H,27,29)
InChIKey	InChI	1.03	WRRLIUHCTMZNNL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3

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