DHS

3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge-1
Atom Count22
Chiral Atom Count3
Bond Count22
Aromatic Bond Count0
2D diagram of DHS
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Chemical Component Summary

Name3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
Systematic Name (OpenEye OEToolkits)(4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate
FormulaC7 H10 N O4
Molecular Weight172.159
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-]C(=O)C1=CC(N)C(O)C(O)C1
SMILESCACTVS3.341N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C=C1C(=O)[O-])N)O)O
Canonical SMILESCACTVS3.341 N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O
InChIInChI1.03 InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1
InChIKeyInChI1.03 WPZSUTUAATWRPU-KVQBGUIXSA-M

Drug Info: DrugBank

DrugBank IDDB03746 
Name3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate
Groups experimental
Synonyms3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate

Drug Targets

NameTarget SequencePharmacological ActionActions
3-dehydroquinate dehydrataseMKTVTVKNLIIGEGMPKIIVSLMGRDINSVKAEALAYREATFDILEWRVD...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 17753950