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Summary Geometry Related PDB entries

A1AD1

Summary

Name:	(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
Formula:	C20 H21 N5
Formal charge:	0
Formula weight:	331.414 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
OpenEye OEToolkits	2.0.7	5-(1~{H}-indol-3-yl)-1-(piperidin-4-ylmethyl)benzotriazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
InChI	InChI	1.06	InChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-20-19(11-15)23-24-25(20)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2
InChIKey	InChI	1.06	NBQLAWNYPHEUQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES	CACTVS	3.385	C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5

226262

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