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

A1BHG

Summary
Name:N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-2-fluorophenyl)ethanesulfonamide
Formula:C18 H21 Cl F N5 O3 S
Formal charge:0
Formula weight:441.907 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-2-fluorophenyl)ethanesulfonamide
OpenEye OEToolkits3.1.0.0~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]-2-fluoranyl-phenyl]ethanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cc1ccc(NS(=O)(=O)CC)c(F)c1)N1CCN(CC1)c1ccc(Cl)nn1
InChIInChI1.06InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-15-4-3-13(11-14(15)20)12-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,11,23H,2,7-10,12H2,1H3
InChIKeyInChI1.06HPXFKNAPMISREJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1F
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCS(=O)(=O)Nc1ccc(cc1F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
SMILESOpenEye OEToolkits3.1.0.0CCS(=O)(=O)Nc1ccc(cc1F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

250835

PDB entries from 2026-03-18

PDB statisticsPDBj update infoContact PDBjnumon