RCSB PDB - HFL Ligand Summary Page

HFL

5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL

Created: 2002-02-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count0
Bond Count27
Aromatic Bond Count6
2D diagram of HFL

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Chemical Component Summary

Name5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
Systematic Name (OpenEye OEToolkits)5-[(E)-3,3-dihydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol
FormulaC10 H12 O5
Molecular Weight212.199
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O(c1cc(cc(O)c1O)/C=C/C(O)O)C
SMILESCACTVS3.341COc1cc(C=CC(O)O)cc(O)c1O
SMILESOpenEye OEToolkits1.5.0COc1cc(cc(c1O)O)C=CC(O)O
Canonical SMILESCACTVS3.341 COc1cc(\C=C\C(O)O)cc(O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 COc1cc(cc(c1O)O)\C=C\C(O)O
InChIInChI1.03 InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
InChIKeyInChI1.03 QQVLKPZAOPJJCB-NSCUHMNNSA-N

Drug Info: DrugBank

DrugBank IDDB04449 
Name5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol
Groups experimental
Synonyms5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

Related Resource References

Resource NameReference
PubChem 5288545