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- ChemComp-9GH: 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GH
NameName: 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C16H16IN3O3S / Number of atoms: 40 / Formula weight: 457.286 / Formal charge: 0
Others

5o1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O1I
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 3.385CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
OpenEye OEToolkits 2.0.6CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
OpenEye OEToolkits 2.0.6CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03SEBJATZOIHUGAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5o1i:
p53 cancer mutant Y220C in complex with compound MB710

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