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- ChemComp-Q6X: N-(4-fluorobenzoyl)-N-methylglycine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6X
NameName: N-(4-fluorobenzoyl)-N-methylglycine

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Chemical information

Composition
Formula: C10H10FNO3 / Number of atoms: 25 / Formula weight: 211.19 / Formal charge: 0
Others

5so8

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SO8
History
Create componentJun 1, 2022
Initial releaseDec 20, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C(c1ccc(F)cc1)N(C)CC(=O)O
CACTVS 3.385CN(CC(O)=O)C(=O)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CN(CC(=O)O)C(=O)c1ccc(cc1)F

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SMILES CANONICAL

CACTVS 3.385CN(CC(O)=O)C(=O)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CN(CC(=O)O)C(=O)c1ccc(cc1)F

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InChI

InChI 1.03InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)

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InChIKey

InChI 1.03YSKWGOCVDOEFKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-fluorobenzoyl)-N-methylglycine
OpenEye OEToolkits 2.0.72-[(4-fluorophenyl)carbonyl-methyl-amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5so8:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z85895198

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