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OPX

Summary
Name:(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid
Formula:C12 H23 N O5 S
Formal charge:0
Formula weight:293.38 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid
OpenEye OEToolkits1.7.6(3S,4R)-1-[(cyclohexylamino)methyl]-3,4-bis(oxidanyl)cyclopentane-1-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)C1(CC(O)C(O)C1)CNC2CCCCC2
InChIInChI1.03InChI=1S/C12H23NO5S/c14-10-6-12(7-11(10)15,19(16,17)18)8-13-9-4-2-1-3-5-9/h9-11,13-15H,1-8H2,(H,16,17,18)/t10-,11+,12-
InChIKeyInChI1.03RMLVAYWMDDDXFB-ZSBIGDGJSA-N
SMILES_CANONICALCACTVS3.370O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O
SMILESCACTVS3.370O[CH]1C[C](CNC2CCCCC2)(C[CH]1O)[S](O)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C1CCC(CC1)NCC2(C[C@H]([C@H](C2)O)O)S(=O)(=O)O
SMILESOpenEye OEToolkits1.7.6C1CCC(CC1)NCC2(CC(C(C2)O)O)S(=O)(=O)O

219140

PDB entries from 2024-05-01

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