IFG

(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE

Created: 2001-06-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count4
Bond Count30
Aromatic Bond Count0
2D diagram of IFG
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Chemical Component Summary

Name(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
Systematic Name (OpenEye OEToolkits)N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]ethanamide
FormulaC8 H16 N2 O4
Molecular Weight204.224
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC1NCC(CO)C(O)C1O)C
SMILESCACTVS3.341CC(=O)N[CH]1NC[CH](CO)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC1C(C(C(CN1)CO)O)O
Canonical SMILESCACTVS3.341 CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O
InChIInChI1.03 InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1
InChIKeyInChI1.03 IWVRQJNSUOIUFV-VGRMVHKJSA-N

Drug Info: DrugBank

DrugBank IDDB03861 
Name(2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine
Groups experimental
Synonyms(2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine
CAS number176246-06-3

Drug Targets

NameTarget SequencePharmacological ActionActions
Beta-hexosaminidase subunit betaMELCGLGLPRPPMLLALLLATLLAAMLALLTQVALVVQVAEAARAPSVSA...unknown
Calcium-activated potassium channel subunit beta-2MFIWTSGRTSSSYRHDEKRNIYQKIRDHDLLDKRKTVTALKAGEDRAILL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 446429