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Summary Geometry Related PDB entries

1P4

Summary

Name:	3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
Formula:	C18 H30 N10 O3
Formal charge:	0
Formula weight:	434.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc3nnn(c3)CCCO
InChI	InChI	1.03	InChI=1S/C18H30N10O3/c29-7-1-4-26-13-16(19-22-26)10-25(11-17-14-27(23-20-17)5-2-8-30)12-18-15-28(24-21-18)6-3-9-31/h13-15,29-31H,1-12H2
InChIKey	InChI	1.03	VAKXPQHQQNOUEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
SMILES	CACTVS	3.370	OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO
SMILES	OpenEye OEToolkits	1.7.6	c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO

219140

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