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- ChemComp-JK3: 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan... -

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Basic information

EntryDatabase: PDB chemical components / ID: JK3
NameName: 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

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Chemical information

Composition
Formula: C18H17BrClN3O2 / Number of atoms: 42 / Formula weight: 422.703 / Formal charge: 0
Others

3fv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FV8
History
Create componentJan 23, 2009
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 10.04O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
CACTVS 3.341Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
OpenEye OEToolkits 1.5.0C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
OpenEye OEToolkits 1.5.0C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br

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InChI

InChI 1.03InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

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InChIKey

InChI 1.03MEFJFXHHHNDHEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-bromo-N-[3-chloro-2-(4-prop-2-yn-1-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
OpenEye OEToolkits 1.5.05-bromo-N-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3fv8:
JNK3 bound to piperazine amide inhibitor, SR2774.

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