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- ChemComp-IVJ: N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVJ
NameName: N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C19H15ClN6O2 / Number of atoms: 43 / Formula weight: 394.814 / Formal charge: 0
Others

5sg4

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG4
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 12.01O=C(N)c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1cccc(Cl)c1
CACTVS 3.385Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N)C(=O)Nc2ccc3c(c2)nc([nH]3)c4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N)C(=O)Nc2ccc3c(c2)nc([nH]3)c4cccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C19H15ClN6O2/c1-26-16(13(9-22-26)17(21)27)19(28)23-12-5-6-14-15(8-12)25-18(24-14)10-3-2-4-11(20)7-10/h2-9H,1H3,(H2,21,27)(H,23,28)(H,24,25)

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InChIKey

InChI 1.03KJAPBOGTURWSJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}3-[2-(3-chlorophenyl)-1~{H}-benzimidazol-5-yl]-2-methyl-pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sg4:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C(=O)c1c(cnn1C)C(=O)N)c3ccc2[nH]c(nc2c3)c4cccc(c4)Cl, micromolar IC50=0.009485

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