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

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Basic information

EntryDatabase: PDB chemical components / ID: HDI
NameName: 3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester

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Chemical information

Composition
Formula: C12H13NO4 / Number of atoms: 30 / Formula weight: 235.236 / Formal charge: 0
Others

1ljt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HDI / Model coordinates PDB-ID: 1LJT
History
Create componentApr 25, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OC)CC2ON=C(c1ccc(O)cc1)C2
CACTVS 3.341COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0COC(=O)CC1CC(=NO1)c2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AIXMJTYHQHQJLU-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(5R)-3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate
OpenEye OEToolkits 1.5.0methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-1ljt:
Crystal Structure of Macrophage Migration Inhibitory Factor complexed with (S,R)-3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester (ISO-1)

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