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- ChemComp-IX1: 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX1
NameName: 5-(3-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid

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Chemical information

Composition
Formula: C22H19NO8 / Number of atoms: 50 / Formula weight: 425.388 / Formal charge: 0
Others

1xbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IX1 / Model coordinates PDB-ID: 1XBO
History
Create componentSep 20, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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(O)c1noc(c1CO)c3cccc(/C=C/COc2cccc(O)c2C(=O)OC)c3
CACTVS 3.341COC(=O)c1c(O)cccc1OCC=Cc2cccc(c2)c3onc(C(O)=O)c3CO
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCC=Cc2cccc(c2)c3c(c(no3)C(=O)O)CO)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1c(O)cccc1OC/C=C/c2cccc(c2)c3onc(C(O)=O)c3CO
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OC\C=C\c2cccc(c2)c3c(c(no3)C(=O)O)CO)O

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InChI

InChI 1.03InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

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InChIKey

InChI 1.03DQSRCEFDWMQCCV-GQCTYLIASA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(3-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid
OpenEye OEToolkits 1.5.05-[3-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1xbo:
PTP1B complexed with Isoxazole Carboxylic Acid

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