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- ChemComp-9GT: 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GT
NameName: 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid

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Chemical information

Composition
Formula: C14H12INO4 / Number of atoms: 32 / Formula weight: 385.154 / Formal charge: 0
Others

5o1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O1E
History
Create componentMay 18, 2017
Initial releaseMay 9, 2018
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 3.385OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O
OpenEye OEToolkits 2.0.6C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O
OpenEye OEToolkits 2.0.6C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19)

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InChIKey

InChI 1.03AITKRWKTZZLHEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5o1e:
p53 cancer mutant Y220C im complex with compound MB577

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