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- ChemComp-GKT: 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimida... -

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Basic information

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

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Chemical information

Composition
Formula: C21H23IN4O / Number of atoms: 50 / Formula weight: 474.338 / Formal charge: 0
Others

6hpw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HPW
History
Create componentSep 24, 2018
Initial releaseNov 28, 2018
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

CACTVS 3.385Cc1ccc(cc1I)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1I)C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1I)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1I)C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4

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InChI

InChI 1.03InChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25)

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InChIKey

InChI 1.03VMKBJIIRNPWSSI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide

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PDB entries

Showing all 3 items

PDB-6hpw:
Crystal structure of ENL (MLLT1) in complex with compound 20

PDB-7b0t:
Crystal structure of MLLT1 YEATS domain T3 mutant in complex with benzimidazole-amide based compound 1

PDB-7b10:
Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1

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