WH6

2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Created:	2007-12-17
Last modified:	2011-06-04

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1 entries where WH6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	17

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Chemical Component Summary
Name	2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[(2R)-4-hydroxy-1-naphthalen-1-yl-4-oxo-butan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid
Formula	C₂₃ H₁₇ N O₆
Molecular Weight	403.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
SMILES	CACTVS	3.341	OC(=O)C[CH](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2CC(CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)C[C@@H](Cc1cccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C[C@H](CC(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChIKey	InChI	1.03	GPOKTQCDBPECSS-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank ID	DB08731
Name	2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Groups	experimental
Synonyms	2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-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