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- ChemComp-MW8: 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: MW8
NameName: 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

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Chemical information

Composition
Formula: C27H25BrN4O2 / Number of atoms: 59 / Formula weight: 517.417 / Formal charge: 0
Others

6t8x

Type: non-polymer / PDB classification: HETAIN / Three letter code: MW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8X
History
Create componentOct 25, 2019
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / 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 3.385Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br

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InChI

InChI 1.03InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2

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InChIKey

InChI 1.03PCNCJMARSZPFSS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t8x:
Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide

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