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- ChemComp-PWW: 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PWW
NameName: 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid

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Chemical information

Composition
Formula: C13H14N2O4 / Number of atoms: 33 / Formula weight: 262.261 / Formal charge: 0
Others

6yx2

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YX2
History
Create componentApr 30, 2020
Modify value orderJun 19, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)c1ccc(cc1)C=NNC(=O)CCCC=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NNC(=O)CCCC=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)/C=N/NC(=O)CCCC=O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/NC(=O)CCCC=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H14N2O4/c16-8-2-1-3-12(17)15-14-9-10-4-6-11(7-5-10)13(18)19/h4-9H,1-3H2,(H,15,17)(H,18,19)/b14-9+

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InChIKey

InChI 1.03UZWVZLUSNSIXTA-NTEUORMPSA-N

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PDB entries

Showing all 1 items

PDB-6yx2:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid

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