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- ChemComp-P84: 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: P84
NameName: 2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol

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Chemical information

Composition
Formula: C14H20I2N2O / Number of atoms: 39 / Formula weight: 486.13 / Formal charge: 0
Others

4agl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AGL
History
Create componentJan 30, 2012
Other modificationJan 30, 2012
Other modificationJan 31, 2012
Modify descriptorSep 5, 2014
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

ACDLabs 12.01Ic1cc(c(O)c(I)c1)CN(C)C2CCN(C)CC2
CACTVS 3.385CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O
OpenEye OEToolkits 1.9.2CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O
OpenEye OEToolkits 1.9.2CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I

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InChI

InChI 1.03InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3

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InChIKey

InChI 1.03IAJFTEUXEMKNJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
OpenEye OEToolkits 1.9.22,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-4agl:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784

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