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- ChemComp-RAY: N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RAY
NameName: N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide

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Chemical information

Composition
Formula: C11H14FNO3 / Number of atoms: 30 / Formula weight: 227.232 / Formal charge: 0
Others

5rc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RC3
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C(COCCOC)(Nc1cccc(c1)F)=O
CACTVS 3.385COCCOCC(=O)Nc1cccc(F)c1
OpenEye OEToolkits 2.0.6COCCOCC(=O)Nc1cccc(c1)F

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SMILES CANONICAL

CACTVS 3.385COCCOCC(=O)Nc1cccc(F)c1
OpenEye OEToolkits 2.0.6COCCOCC(=O)Nc1cccc(c1)F

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InChI

InChI 1.03InChI=1S/C11H14FNO3/c1-15-5-6-16-8-11(14)13-10-4-2-3-9(12)7-10/h2-4,7H,5-6,8H2,1H3,(H,13,14)

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InChIKey

InChI 1.03DGGIZNHJWLTAAM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
OpenEye OEToolkits 2.0.6~{N}-(3-fluorophenyl)-2-(2-methoxyethoxy)ethanamide

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PDB entries

Showing all 4 items

PDB-5r23:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F03, DMSO-free

PDB-5rc3:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F03a

PDB-8cfn:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F03

PDB-8ohe:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F03

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