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- ChemComp-IJB: 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IJB
NameName: 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid

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Chemical information

Composition
Formula: C16H12N2O3 / Number of atoms: 33 / Formula weight: 280.278 / Formal charge: 0
Others

7z6u

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z6U
History
Create componentMar 22, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
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 3.385Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C2c3ccc(cc3NC2=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ccc\2c(NC(=O)C\2=C/c3ccc(cc3)C(O)=O)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/2\c3ccc(cc3NC2=O)N)C(=O)O

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InChI

InChI 1.06InChI=1S/C16H12N2O3/c17-11-5-6-12-13(15(19)18-14(12)8-11)7-9-1-3-10(4-2-9)16(20)21/h1-8H,17H2,(H,18,19)(H,20,21)/b13-7+

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InChIKey

InChI 1.06ZHACTBVJLNRYNH-NTUHNPAUSA-N

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PDB entries

Showing all 1 items

PDB-7z6u:
Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide

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