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- ChemComp-K3F: 4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3F
NameName: 4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H14ClN5O / Number of atoms: 39 / Formula weight: 351.79 / Formal charge: 0
Others

5sji

Type: non-polymer / PDB classification: HETAIN / Three letter code: K3F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJI
History
Create componentFeb 2, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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)c1ccccc1)c1c(Cl)cnn1C
CACTVS 3.385Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23)

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InChIKey

InChI 1.03JRYUEVSLSDUBAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sji:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c14c(nc([nH]1)c2ccccc2)cc(NC(c3c(cnn3C)Cl)=O)cc4, micromolar IC50=0.169

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