HDI

3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

Created:	2002-04-25
Last modified:	2011-06-04

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1 entries where HDI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	6

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Chemical Component Summary
Name	3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
Systematic Name (OpenEye OEToolkits)	methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoate
Formula	C₁₂ H₁₃ N O₄
Molecular Weight	235.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)CC2ON=C(c1ccc(O)cc1)C2
SMILES	CACTVS	3.341	COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)CC1CC(=NO1)c2ccc(cc2)O
Canonical SMILES	CACTVS	3.341	COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O
InChI	InChI	1.03	InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKey	InChI	1.03	AIXMJTYHQHQJLU-SNVBAGLBSA-N

Drug Info: DrugBank

DrugBank ID	DB07888
Name	3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
Groups	experimental
Synonyms	3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

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