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- ChemComp-PWT: 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PWT
NameName: 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid

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Chemical information

Composition
Formula: C13H16N2O4 / Number of atoms: 35 / Formula weight: 264.277 / Formal charge: 0
Others

6yx1

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YX1
History
Create componentApr 30, 2020
Initial releaseJan 20, 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 3.385OC(=O)c1ccccc1CNNC(=O)CCCC=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1CNNC(=O)CCCC=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H16N2O4/c16-8-4-3-7-12(17)15-14-9-10-5-1-2-6-11(10)13(18)19/h1-2,5-6,8,14H,3-4,7,9H2,(H,15,17)(H,18,19)

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InChIKey

InChI 1.03WAEOIFKXEDZIQC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yx1:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid

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