Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1EJ9

Summary
Name:4-chloranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
Formula:C17 H16 Cl N3 O2 S
Formal charge:0
Formula weight:361.846 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-chloranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C17H16ClN3O2S/c18-12-6-5-9-15-16(12)17(20-24(15,22)23)19-13-7-1-2-8-14(13)21-10-3-4-11-21/h1-2,5-9H,3-4,10-11H2,(H,19,20)
InChIKeyInChI1.06BESJIYKWTAEMND-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4
SMILESCACTVS3.385Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N4CCCC4
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N4CCCC4

251801

PDB entries from 2026-04-08

PDB statisticsPDBj update infoContact PDBjnumon