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- ChemComp-RUE: 3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUE
NameName: 3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
Synonyms: 3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid; MWT-S-270; CHEMBL4216076

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Chemical information

Composition
Formula: C18H18N2O6 / Number of atoms: 44 / Formula weight: 358.345 / Formal charge: 0
Others

7aq1

Type: non-polymer / PDB classification: HETAIN / Three letter code: RUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AQ1
History
Create componentOct 20, 2020
Modify synonymsDec 11, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-3-1-5-14(7-12)17(22)23)10-13-4-2-6-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)

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InChIKey

InChI 1.03KHSBLMDTVROJFV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aq1:
Crystal structure of human mature meprin beta in complex with the specific inhibitor MWT-S-270

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