DK2

2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

Created:	2007-05-10
Last modified:	2011-06-04

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1 entries where DK2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

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Chemical Component Summary
Name	2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	2-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid
Formula	C₁₈ H₁₃ N O₇
Molecular Weight	355.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKey	InChI	1.03	QISJEFYTLZTWIQ-CQSZACIVSA-N

Drug Info: DrugBank

DrugBank ID	DB07663
Name	2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
Groups	experimental
Synonyms	2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIY...	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