BDS

2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID

Created: 2001-07-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count2
Bond Count49
Aromatic Bond Count12
2D diagram of BDS
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Chemical Component Summary

Name2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
Systematic Name (OpenEye OEToolkits)(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid
FormulaC20 H18 O8
Molecular Weight386.352
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(Cc2ccc1OCOc1c2)C(C(=O)O)Cc3ccc4OCOc4c3
SMILESCACTVS3.341OC(=O)[CH](Cc1ccc2OCOc2c1)[CH](Cc3ccc4OCOc4c3)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CC(C(Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
Canonical SMILESCACTVS3.341 OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1C[C@@H]([C@H](Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
InChIInChI1.03 InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyInChI1.03 FFYBYVPVYLMLAR-KBPBESRZSA-N

Drug Info: DrugBank

DrugBank IDDB02154 
Name2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid
Groups experimental
Synonyms2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid

Drug Targets

NameTarget SequencePharmacological ActionActions
Beta-lactamaseMSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVP...unknown
Beta-lactamase IMP-1MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVP...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 5496628
ChEMBL CHEMBL1231277