BYS

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

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

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1 entries where BYS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	12

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Chemical Component Summary
Name	2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
Systematic Name (OpenEye OEToolkits)	(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-(phenylmethyl)butanedioic acid
Formula	C₁₉ H₁₈ O₆
Molecular Weight	342.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OCOc3c2
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1ccccc1)[CH](Cc2ccc3OCOc3c2)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKey	InChI	1.03	ASEJDWRSZYAIOT-GJZGRUSLSA-N

Drug Info: DrugBank

DrugBank ID	DB02450
Name	2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid
Groups	experimental
Synonyms	2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVP...	unknown
Beta-lactamase IMP-1	MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVP...	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