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- ChemComp-S9W: ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S9W
NameName: ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide

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Chemical information

Composition
Formula: C25H30BrN3O3 / Number of atoms: 62 / Formula weight: 500.428 / Formal charge: 0
Others

7ayr

Type: non-polymer / PDB classification: HETAIN / Three letter code: S9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AYR
History
Create componentNov 13, 2020
Initial releaseJun 30, 2021
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 3.385Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31)

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InChIKey

InChI 1.03PPXXFRMHSKGYSK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ayr:
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B115

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