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- ChemComp-IAL: N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IAL
NameName: N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C21H20N6O2 / Number of atoms: 49 / Formula weight: 388.423 / Formal charge: 0
Others

5sdw

Type: non-polymer / PDB classification: HETAIN / Three letter code: IAL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SDW
History
Create componentJan 25, 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 12.01O=C(c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1)N(C)C
CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H20N6O2/c1-26(2)21(29)15-12-22-27(3)18(15)20(28)23-14-9-10-16-17(11-14)25-19(24-16)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,28)(H,24,25)

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InChIKey

InChI 1.03FPXYSABPAGHOSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4,~{N}4,2-trimethyl-~{N}3-(2-phenyl-1~{H}-benzimidazol-5-yl)pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sdw:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc1ccc2c(c1)nc([nH]2)c3ccccc3)(=O)c4c(C(N(C)C)=O)cnn4C, micromolar IC50=0.0003757

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