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- ChemComp-MKG: 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diaza... -

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Basic information

EntryDatabase: PDB chemical components / ID: MKG
NameName: 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide

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Chemical information

Composition
Formula: C24H27F2N3O3 / Number of atoms: 59 / Formula weight: 443.486 / Formal charge: 0
Others

6ohr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MKG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OHR
History
Create componentApr 8, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F
CACTVS 3.385C[CH](CN1CCC2(CC1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7C[C@@H](CN1CCC2(CC1)[C@@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1

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InChIKey

InChI 1.03QLCFHHJOCOKGIV-KKSFZXQISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
OpenEye OEToolkits 2.0.74-fluoranyl-~{N}-[(2~{S})-1-[(5~{R})-5-(3-fluorophenyl)-2-oxidanylidene-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6ohr:
Structure of compound 5 bound human Phospholipase D1 catalytic domain

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