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- ChemComp-PWQ: 4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PWQ
NameName: 4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid

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Chemical information

Composition
Formula: C12H12N2O4 / Number of atoms: 30 / Formula weight: 248.235 / Formal charge: 0
Others

6yx0

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YX0
History
Create componentApr 30, 2020
Other modificationJun 22, 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)CCC=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NNC(=O)CCC=O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C12H12N2O4/c15-7-1-2-11(16)14-13-8-9-3-5-10(6-4-9)12(17)18/h3-8H,1-2H2,(H,14,16)(H,17,18)/b13-8+

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InChIKey

InChI 1.03YBTAMVPSZKNTLP-MDWZMJQESA-N

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PDB entries

Showing all 1 items

PDB-6yx0:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid

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