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

A1A8N

Summary

Name:	(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
Formula:	C26 H27 N3 O4
Formal charge:	0
Formula weight:	445.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
OpenEye OEToolkits	2.0.7	(3~{S})-3-[6-oxidanylidene-1'-(phenylmethyl)spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)CCC1N1Cc2c3OCC4(CCN(CC4)Cc4ccccc4)c3ccc2C1=O
InChI	InChI	1.06	InChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1
InChIKey	InChI	1.06	HZXUBAMXBADXJI-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1
SMILES	CACTVS	3.385	O=C1CC[CH](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)C6CCC(=O)NC6=O

250359

PDB entries from 2026-03-11

PDB statistics

PDBj update info

Contact PDBj

numon