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- ChemComp-KWV: ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KWV
NameName: ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide

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Chemical information

Composition
Formula: C11H11Cl2N3O / Number of atoms: 28 / Formula weight: 272.131 / Formal charge: 0
Others

6npu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NPU
History
Create componentJan 22, 2019
Modify value orderMar 1, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C11H11Cl2N3O/c1-7(17)14-11-4-5-16(15-11)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,14,15,17)

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InChIKey

InChI 1.03CQPBYZABXGBFMI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6npu:
C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide

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