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- ChemComp-429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPION... -

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Basic information

EntryDatabase: PDB chemical components / ID: 429
NameName: 2-{4-[2-acetylamino-3-(4-carboxymethoxy-3-hydroxy-phenyl)-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester
Synonyms: COMPOUND 20

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Chemical information

Composition
Formula: C25H30N2O10 / Number of atoms: 67 / Formula weight: 518.513 / Formal charge: 0
Others

1qxk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 429 / Model coordinates PDB-ID: 1QXK
History
Create componentSep 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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)c2c(O)cccc2OCCCCNC(=O)C(NC(=O)C)Cc1ccc(OCC(=O)O)c(O)c1
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)/t17-/m0/s1

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InChIKey

InChI 1.03QEANZBIJPCAREV-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(2S)-2-(acetylamino)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]-2-hydroxyphenoxy}acetic acid
OpenEye OEToolkits 1.5.02-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-hydroxy-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1qxk:
Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B

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