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- ChemComp-MJY: 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJY
NameName: 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide

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Chemical information

Composition
Formula: C23H26BrFN4O2 / Number of atoms: 57 / Formula weight: 489.381 / Formal charge: 0
Others

6ohs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MJY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OHS
History
Create componentApr 8, 2019
Initial releaseFeb 19, 2020
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 12.01C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
CACTVS 3.385C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1

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InChIKey

InChI 1.03RFKXAYJUFUZBMA-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
OpenEye OEToolkits 2.0.74-bromanyl-~{N}-[(2~{S})-1-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6ohs:
Structure of compound 3 (ML299) bound human Phospholipase D2 catalytic domain

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