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- ChemComp-JQC: 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQC
NameName: 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C20H18ClN5O / Number of atoms: 45 / Formula weight: 379.843 / Formal charge: 0
Others

5sil

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIL
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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(Nc1ccc2[NH]c(nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C
CACTVS 3.385Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2[nH]c3ccc(cc3n2)NC(=O)c4c(cnn4C)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2[nH]c3ccc(cc3n2)NC(=O)c4c(cnn4C)Cl)C

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InChI

InChI 1.03InChI=1S/C20H18ClN5O/c1-11-6-12(2)8-13(7-11)19-24-16-5-4-14(9-17(16)25-19)23-20(27)18-15(21)10-22-26(18)3/h4-10H,1-3H3,(H,23,27)(H,24,25)

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InChIKey

InChI 1.03RNLFENJAPRXOBL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-chloranyl-~{N}-[2-(3,5-dimethylphenyl)-1~{H}-benzimidazol-5-yl]-2-methyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sil:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc2ccc1[nH]c(nc1c2)c3cc(cc(c3)C)C)(=O)c4c(cnn4C)Cl, micromolar IC50=0.245656

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