Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1EH0

Summary
Name:(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone
Formula:C22 H19 Cl N2 O2
Formal charge:0
Formula weight:378.851 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H19ClN2O2/c23-17-6-5-16-14-27-22(20(16)11-17)7-9-25(10-8-22)21(26)19-13-24-12-15-3-1-2-4-18(15)19/h1-6,11-13H,7-10,14H2
InChIKeyInChI1.06RJTPGFSJXJKVJI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1
SMILESCACTVS3.385Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc5CO4)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc5CO4)Cl

250359

PDB entries from 2026-03-11

PDB statisticsPDBj update infoContact PDBjnumon