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- ChemComp-8VB: 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VB
NameName: 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid
Synonyms: JES107; polotyrin

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Chemical information

Composition
Formula: C22H16INO6S / Number of atoms: 47 / Formula weight: 549.335 / Formal charge: 0
Others

5nei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NEI
History
Create componentMar 10, 2017
Modify synonymsMar 11, 2017
Initial releaseFeb 21, 2018
Modify synonymsJun 5, 2020
Modify synonymsSep 5, 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(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H16INO6S/c23-14-5-2-4-13(11-14)19(25)17-7-8-18(31-17)20(26)24-15-6-1-3-12(9-15)10-16(21(27)28)22(29)30/h1-9,11,16H,10H2,(H,24,26)(H,27,28)(H,29,30)

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InChIKey

InChI 1.03YFWFBHQNVREQSD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5nei:
The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with JES107

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