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

A1H9A

Summary
Name:3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide
Synonyms:3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide
Formula:C22 H35 F2 N3 O5 S2
Formal charge:0
Formula weight:523.657 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H35F2N3O5S2/c23-17-19(26-16-10-5-2-1-3-6-11-16)22(33(29,30)15-9-14-28)20(27-12-7-4-8-13-27)18(24)21(17)34(25,31)32/h16,26,28H,1-15H2,(H2,25,31,32)
InChIKeyInChI1.06PFINWKJGMUVGPP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO
SMILES_CANONICALOpenEye OEToolkits2.0.7C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits2.0.7C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O)(=O)N)F

248335

PDB entries from 2026-01-28

PDB statisticsPDBj update infoContact PDBjnumon