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- ChemComp-IXI: 5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: IXI
NameName: 5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C23H21N5O2 / Number of atoms: 51 / Formula weight: 399.445 / Formal charge: 0
Others

5sgj

Type: non-polymer / PDB classification: HETAIN / Three letter code: IXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGJ
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01Cc1ccc(C)nc1C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1
CACTVS 3.385CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(nc1C(=O)Nc2cc3c(cc2C(=O)NC)[nH]c(n3)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(nc1C(=O)Nc2cc3c(cc2C(=O)NC)[nH]c(n3)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C23H21N5O2/c1-13-9-10-14(2)25-20(13)23(30)28-17-12-19-18(11-16(17)22(29)24-3)26-21(27-19)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,29)(H,26,27)(H,28,30)

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InChIKey

InChI 1.03XIXHZOISHHEUGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 2.0.76-[(3,6-dimethylpyridin-2-yl)carbonylamino]-~{N}-methyl-2-phenyl-3~{H}-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5sgj:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4c(nc(C(Nc1c(cc2c(c1)nc([nH]2)c3ccccc3)C(NC)=O)=O)c(c4)C)C, micromolar IC50=0.007516

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