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- ChemComp-C91: N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: C91
NameName: N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide

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Chemical information

Composition
Formula: C24H18N4O / Number of atoms: 47 / Formula weight: 378.426 / Formal charge: 0
Others

4my9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C91 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MY9
History
Create componentOct 3, 2013
Initial releaseJun 11, 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 12.01O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3ncccc3
CACTVS 3.385O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4ccc5ccccc5c4
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3c5ccccn5

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4ccc5ccccc5c4
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3c5ccccn5

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InChI

InChI 1.03InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)

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InChIKey

InChI 1.03XYCMWFINXXFAFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
OpenEye OEToolkits 1.7.6N-naphthalen-2-yl-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanamide

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PDB entries

Showing all 3 items

PDB-4my9:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor C91

PDB-4mz8:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with an Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound C91

PDB-4q32:
Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and C91

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