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- ChemComp-EDB: 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-... -

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Basic information

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

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Chemical information

Composition
Formula: C22H17Cl2N5O2S / Number of atoms: 49 / Formula weight: 486.374 / Formal charge: 0
Others

3nnu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EDB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NNU
History
Create componentJun 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=C3)c4cc(ccc4)CC(=O)N
CACTVS 3.370NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2C(=NC(=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl)Cl)/C=C(N2)c4cccs4)CC(=O)N

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InChI

InChI 1.03InChI=1S/C22H17Cl2N5O2S/c23-15-6-2-7-16(21(15)24)26-22(31)27-20-12-17(18-8-3-9-32-18)28-29(20)14-5-1-4-13(10-14)11-19(25)30/h1-10,12,28H,11H2,(H2,25,30)(H,26,31)/b27-20+

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InChIKey

InChI 1.03YEVPKQHEAVIPSH-NHFJDJAPSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3nnu:
Crystal structure of P38 alpha in complex with DP1376

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