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- ChemComp-M82: 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: M82
NameName: 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide

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Chemical information

Composition
Formula: C20H21IN4O / Number of atoms: 47 / Formula weight: 460.311 / Formal charge: 0
Others

6t1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: M82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T1O
History
Create componentOct 4, 2019
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / BindingDB / 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 3.385Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I

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SMILES CANONICAL

CACTVS 3.385Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I

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InChI

InChI 1.03InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)

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InChIKey

InChI 1.03BNHCQPUZQJMKRK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t1o:
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 6

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