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- ChemComp-OCG: 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: OCG
NameName: 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C21H18N6O3 / Number of atoms: 48 / Formula weight: 402.406 / Formal charge: 0
Others

3ocg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCG
History
Create componentAug 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(c3ccc(c(NC(=O)c1c(N)n(nc1)c2ccccc2)c3)C)Nc4nocc4
CACTVS 3.370Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4
OpenEye OEToolkits 1.7.0Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4
OpenEye OEToolkits 1.7.0Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4

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InChI

InChI 1.03InChI=1S/C21H18N6O3/c1-13-7-8-14(20(28)25-18-9-10-30-26-18)11-17(13)24-21(29)16-12-23-27(19(16)22)15-5-3-2-4-6-15/h2-12H,22H2,1H3,(H,24,29)(H,25,26,28)

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InChIKey

InChI 1.03DMYYPSLMFSEFCK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.05-azanyl-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenyl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3ocg:
P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor

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