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HAH

Summary
Name:(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
Formula:C13 H17 N O4
Formal charge:0
Formula weight:251.278 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
OpenEye OEToolkits1.5.0(1S,2S,3R,6R)-6-[(2-hydroxyphenyl)methylamino]cyclohex-4-ene-1,2,3-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C(NCc1ccccc1O)C=CC(O)C2O
SMILES_CANONICALCACTVS3.341O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O
SMILESCACTVS3.341O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O
InChIInChI1.03InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1
InChIKeyInChI1.03IXUCFEUMPUFAGK-XEZLXBQYSA-N

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PDB entries from 2024-09-11

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