OX5

4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

Created:	2007-02-27
Last modified:	2011-06-04

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1 entries where OX5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	0

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Chemical Component Summary
Name	4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
Systematic Name (OpenEye OEToolkits)	[(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate
Formula	C₁₃ H₁₇ N O₃
Molecular Weight	235.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O\N=C\c1ccc(O)cc1)CC(C)(C)C
SMILES	CACTVS	3.341	CC(C)(C)CC(=O)ON=Cc1ccc(O)cc1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)CC(=O)ON=Cc1ccc(cc1)O
Canonical SMILES	CACTVS	3.341	CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)CC(=O)O/N=C/c1ccc(cc1)O
InChI	InChI	1.03	InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
InChIKey	InChI	1.03	IRHAIEVALGHVLW-NTEUORMPSA-N

Drug Info: DrugBank

DrugBank ID	DB08335
Name	4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
Groups	experimental
Synonyms	4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Macrophage migration inhibitory factor	MPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAF...	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