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- ChemComp-BMI: 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: BMI
NameName: 3-[5-(1H-imidazol-1-yl)-7-methyl-1H-benzimidazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one

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Chemical information

Composition
Formula: C22H19N7O / Number of atoms: 49 / Formula weight: 397.433 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMI / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 25, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / ZINC / 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 10.04O=C2NC=CC(NCc1ncccc1)=C2c5nc3c(c(cc(c3)n4ccnc4)C)n5
CACTVS 3.341Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CNC3=O)n5ccnc5
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1[nH]c(n2)C3=C(C=CNC3=O)NCc4ccccn4)n5ccnc5

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SMILES CANONICAL

CACTVS 3.341Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CNC3=O)n5ccnc5
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1[nH]c(n2)C3=C(C=CNC3=O)NCc4ccccn4)n5ccnc5

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InChI

InChI 1.03InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)

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InChIKey

InChI 1.03GLTRPHMPCVLOJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[5-(1H-imidazol-1-yl)-7-methyl-1H-benzimidazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one
OpenEye OEToolkits 1.5.03-(5-imidazol-1-yl-7-methyl-1H-benzimidazol-2-yl)-4-(pyridin-2-ylmethylamino)-1H-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-2oj9:
Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor

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