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- ChemComp-R6R: 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6R
NameName: 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide

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Chemical information

Composition
Formula: C27H24N6O5 / Number of atoms: 62 / Formula weight: 512.517 / Formal charge: 2
Others

8br7

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BR7
History
Create componentNov 23, 2022
Initial releaseJan 31, 2024
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

CACTVS 3.385O=C(Cn1cc2cc(NC(=O)c3cccc(c3)[N](=O)=O)ccc2n1)N4CCN(CC4)C(=O)c5ccccc5
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1cc2cc(NC(=O)c3cccc(c3)[N](=O)=O)ccc2n1)N4CCN(CC4)C(=O)c5ccccc5
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)N(=O)=O

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InChI

InChI 1.06InChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)

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InChIKey

InChI 1.06TUROMDAKFFLACO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8br7:
Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839

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