Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

NH6

Summary
Name:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
Formula:C25 H27 Cl N2 O4 S2
Formal charge:0
Formula weight:519.076 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
InChIKeyInChI1.03CWMNFAGFCBOHSI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
SMILESCACTVS3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon