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

SE1

Summary
Name:2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
Formula:C23 H25 N O4 S2
Formal charge:0
Formula weight:443.579 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
OpenEye OEToolkits2.0.72-[2-(1-adamantylsulfamoyl)phenyl]sulfanylbenzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3
InChIInChI1.06InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-
InChIKeyInChI1.06IEUWYSKTODWTNP-FWWHLXPUSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4
SMILESCACTVS3.385OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4

248636

PDB entries from 2026-02-04

PDB statisticsPDBj update infoContact PDBjnumon