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- ChemComp-A7X: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: A7X
NameName: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
Synonyms: (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid

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Chemical information

Composition
Formula: C17H14N2O3 / Number of atoms: 36 / Formula weight: 294.305 / Formal charge: 0
Others

7qb2

Type: non-polymer / PDB classification: HETAIN / Three letter code: A7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QB2
History
Create componentNov 25, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
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 3.385CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2C(=Cc3ccc(cc3)C(=O)O)C1=O)N

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)cc13
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2/C(=C\c3ccc(cc3)C(=O)O)/C1=O)N

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InChI

InChI 1.06InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+

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InChIKey

InChI 1.06HPSKLFWGMXKJLX-RIYZIHGNSA-N

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PDB entries

Showing all 1 items

PDB-7qb2:
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide

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