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- ChemComp-AY3: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AY3
NameName: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid

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Chemical information

Composition
Formula: C16H11NO3 / Number of atoms: 31 / Formula weight: 265.263 / Formal charge: 0
Others

7qfm

Type: non-polymer / PDB classification: HETAIN / Three letter code: AY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QFM
History
Create componentDec 6, 2021
Modify descriptorAug 22, 2022
Initial releaseDec 21, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2

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InChI

InChI 1.06InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+

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InChIKey

InChI 1.06YILTUWKDVMACDH-UKTHLTGXSA-N

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PDB entries

Showing all 1 items

PDB-7qfm:
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide

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