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- ChemComp-EDD: 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: EDD
NameName: 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide

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Chemical information

Composition
Formula: C22H23Cl2N5O2 / Number of atoms: 54 / Formula weight: 460.356 / Formal charge: 0
Others

3nnw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EDD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NNW
History
Create componentJun 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Clc1cccc(c1Cl)NC(=O)/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C
CACTVS 3.370CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3
OpenEye OEToolkits 1.7.0CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3
OpenEye OEToolkits 1.7.0CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N

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InChI

InChI 1.03InChI=1S/C22H23Cl2N5O2/c1-22(2,3)17-12-19(27-21(31)26-16-9-5-8-15(23)20(16)24)29(28-17)14-7-4-6-13(10-14)11-18(25)30/h4-10,12,28H,11H2,1-3H3,(H2,25,30)(H,26,31)/b27-19+

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InChIKey

InChI 1.03LLLDJNNXZHGRQO-ZXVVBBHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-[(5E)-3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
OpenEye OEToolkits 1.7.02-[3-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylimino]-1H-pyrazol-2-yl]phenyl]ethanamide

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PDB entries

Showing all 2 items

PDB-3nnw:
Crystal structure of P38 alpha in complex with DP802

PDB-3nnx:
Crystal structure of phosphorylated P38 alpha in complex with DP802

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