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- ChemComp-WQQ: 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(M... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQQ
NameName: 1-(3-chlorophenyl)-5-(3,5-dimethylisoxazol-4-yl)-6-methyl-N-[4-(methylsulfonyl)benzyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C26H24ClN3O5S / Number of atoms: 60 / Formula weight: 526.004 / Formal charge: 0
Others

5abw

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ABW
History
Create componentAug 10, 2015
Initial releaseAug 19, 2015
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

CACTVS 3.385Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C

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InChI

InChI 1.03InChI=1S/C26H24ClN3O5S/c1-15-24(17(3)35-29-15)22-13-23(26(32)30(16(22)2)20-7-5-6-19(27)12-20)25(31)28-14-18-8-10-21(11-9-18)36(4,33)34/h5-13H,14H2,1-4H3,(H,28,31)

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InChIKey

InChI 1.03QYWSDDYRNPGJNA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-(3-chlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxidanylidene-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5abw:
Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases

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