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Summary Geometry Related PDB entries

1P0

Summary

Name:	2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
Formula:	C15 H24 N10 O3
Formal charge:	0
Formula weight:	392.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
OpenEye OEToolkits	1.7.6	2-[4-[[bis[[1-(2-hydroxyethyl)-1,2,3-triazol-4-yl]methyl]amino]methyl]-1,2,3-triazol-1-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn1nnc(c1)CN(Cc2nnn(c2)CCO)Cc3nnn(c3)CCO
InChI	InChI	1.03	InChI=1S/C15H24N10O3/c26-4-1-23-10-13(16-19-23)7-22(8-14-11-24(2-5-27)20-17-14)9-15-12-25(3-6-28)21-18-15/h10-12,26-28H,1-9H2
InChIKey	InChI	1.03	UBECCOXTPTYDBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1
SMILES	CACTVS	3.370	OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(nnn1CCO)CN(Cc2cn(nn2)CCO)Cc3cn(nn3)CCO
SMILES	OpenEye OEToolkits	1.7.6	c1c(nnn1CCO)CN(Cc2cn(nn2)CCO)Cc3cn(nn3)CCO

246704

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