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Summary Geometry Related PDB entries

OD7

Summary

Name:	2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
Formula:	C26 H28 N6 O2
Formal charge:	0
Formula weight:	456.54 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	2-(6-methoxybenzotriazol-1-yl)-~{N}-(4-piperidin-4-ylphenyl)-~{N}-(pyridin-2-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(cc3)C3CCNCC3)c2c1
InChI	InChI	1.06	InChI=1S/C26H28N6O2/c1-34-23-9-10-24-25(16-23)32(30-29-24)18-26(33)31(17-21-4-2-3-13-28-21)22-7-5-19(6-8-22)20-11-14-27-15-12-20/h2-10,13,16,20,27H,11-12,14-15,17-18H2,1H3
InChIKey	InChI	1.06	NIAFAWJPFVWDCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5)c2c1
SMILES	CACTVS	3.385	COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)n(nn2)CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)n(nn2)CC(=O)N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5

222926

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