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Summary Geometry Related PDB entries

A1AH8

Summary

Name:	(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole
Formula:	C18 H18 N6
Formal charge:	0
Formula weight:	318.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole
OpenEye OEToolkits	2.0.7	1-(imidazolidin-1-ylmethyl)-5-(1~{H}-indol-3-yl)benzotriazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21
InChI	InChI	1.06	InChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-18-17(9-13)21-22-24(18)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2
InChIKey	InChI	1.06	YHFZKNPKEVXLSM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES	CACTVS	3.385	C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CCNC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CCNC5

247536

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