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- ChemComp-K9O: 4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9O
NameName: 4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C21H20ClN5O / Number of atoms: 48 / Formula weight: 393.869 / Formal charge: 0
Others

5sjw

Type: non-polymer / PDB classification: HETAIN / Three letter code: K9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJW
History
Create componentFeb 3, 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 12.01Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1
CACTVS 3.385CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)

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InChIKey

InChI 1.03WUTXTLLQXHZSAP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-chloranyl-2-(2-methylpropyl)-~{N}-(2-phenyl-3~{H}-benzimidazol-5-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sjw:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc1ccc2c(c1)nc([nH]2)c3ccccc3)(=O)c4c(Cl)cnn4CC(C)C, micromolar IC50=0.448073

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