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- ChemComp-CU4: 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: CU4
NameName: 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C24H17FN4O3S / Number of atoms: 50 / Formula weight: 460.48 / Formal charge: 0
Others

6b5h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B5H
History
Create componentOct 2, 2017
Initial releaseJan 10, 2018
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 12.01CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F

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InChI

InChI 1.03InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)

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InChIKey

InChI 1.03ZUWUBCCXJATTTE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.61-(4-cyanophenyl)-~{N}-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide

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PDB entries

Showing all 2 items

PDB-6b5h:
ALDH1A2 liganded with NAD and 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)

PDB-6b5i:
ALDH1A2 liganded with 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)

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