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- ChemComp-I2R: (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: I2R
NameName: (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid / Synonyms: UK-5099

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Chemical information

Composition
Formula: C18H12N2O2 / Number of atoms: 34 / Formula weight: 288.3 / Formal charge: 0
Others

7xuj

Type: non-polymer / PDB classification: HETAIN / Three letter code: I2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XUJ
History
Create componentJun 2, 2022
Initial releaseMay 24, 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 3.385OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O)O

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InChI

InChI 1.03InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+

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InChIKey

InChI 1.03BIZNHCWFGNKBBZ-JLHYYAGUSA-N

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PDB entries

Showing all 5 items

PDB-7xuj:
Human SLC26A3 in complex with UK5099

PDB-8yw8:
Cryo-EM structure of human mitochondrial pyruvate carrier in complex with the inhibitor UK5099

PDB-9mnx:
Cryo-EM structure of human MPC in complex with UK5099 in LMNG

PDB-9mnz:
Cryo-EM structure of human MPC in complex with UK5099 in nanodiscs

PDB-9o9s:
Structure of human MPC matrix-open

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