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

ZHM

Summary

Name:	2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
Formula:	C19 H19 Br2 N5 O
Formal charge:	0
Formula weight:	493.195 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
OpenEye OEToolkits	2.0.7	2-[2,5-bis(bromanyl)phenoxy]-6-(5-methyl-3-piperidin-4-yl-1,2,3-triazol-4-yl)pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCNCC2)c(Br)cc1
InChI	InChI	1.03	InChI=1S/C19H19Br2N5O/c1-12-19(26(25-24-12)14-7-9-22-10-8-14)16-3-2-4-18(23-16)27-17-11-13(20)5-6-15(17)21/h2-6,11,14,22H,7-10H2,1H3
InChIKey	InChI	1.03	ONGSSQIENWXPHP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3
SMILES	CACTVS	3.385	Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon