English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

JIS

Summary

Name:	3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
Formula:	C20 H20 N6
Formal charge:	0
Formula weight:	344.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
OpenEye OEToolkits	2.0.7	3-(naphthalen-1-ylmethyl)-7-piperidin-1-yl-[1,2,3]triazolo[4,5-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
InChI	InChI	1.03	InChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2
InChIKey	InChI	1.03	VSBRXBZIBAPPKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
SMILES	CACTVS	3.385	C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon