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- ChemComp-9GK: 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GK
NameName: 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid

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Chemical information

Composition
Formula: C19H16INO4 / Number of atoms: 41 / Formula weight: 449.239 / Formal charge: 0
Others

5o1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O1G
History
Create componentMay 18, 2017
Initial releaseMay 9, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 3.385OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)

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InChIKey

InChI 1.03SLRGCKWWQXFSSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5o1g:
p53 cancer mutant Y220C in complex with compound MB487

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