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

A1EA7

Summary

Name:	1-[4-[(2~{R})-3-[4-[(2~{S})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone
Formula:	C26 H34 N2 O6
Formal charge:	0
Formula weight:	470.558 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-[(2~{R})-3-[4-[(2~{S})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H34N2O6/c1-19(29)21-3-7-25(8-4-21)33-17-23(31)15-27-11-13-28(14-12-27)16-24(32)18-34-26-9-5-22(6-10-26)20(2)30/h3-10,23-24,31-32H,11-18H2,1-2H3/t23-,24+
InChIKey	InChI	1.06	OAJPQFYTCQEFGQ-PSWAGMNNSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(OC[C@H](O)CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)cc1
SMILES	CACTVS	3.385	CC(=O)c1ccc(OC[CH](O)CN2CCN(CC2)C[CH](O)COc3ccc(cc3)C(C)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc(cc1)OC[C@@H](CN2CCN(CC2)C[C@@H](COc3ccc(cc3)C(=O)C)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc(cc1)OCC(CN2CCN(CC2)CC(COc3ccc(cc3)C(=O)C)O)O

250059

PDB entries from 2026-03-04

PDB statistics

PDBj update info

Contact PDBj

numon