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Summary Geometry Related PDB entries

47W

Summary

Name:	1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
Formula:	C24 H27 N3 O2
Formal charge:	2
Formula weight:	389.49 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
OpenEye OEToolkits	1.7.6	7-[3-[3-methoxy-4-(piperazine-1,4-diium-1-ylmethyl)phenoxy]prop-1-ynyl]isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C
InChI	InChI	1.03	InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2
InChIKey	InChI	1.03	SSBLXEABMBMHKV-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4
SMILES	CACTVS	3.385	COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3

222415

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