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- ChemComp-8BC: 2-acetamido-6-fluorobenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BC
NameName: 2-acetamido-6-fluorobenzoic acid

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Chemical information

Composition
Formula: C9H8FNO3 / Number of atoms: 22 / Formula weight: 197.163 / Formal charge: 0
Others

5sbp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8BC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SBP
History
Create componentSep 14, 2021
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(C)Nc1cccc(F)c1C(=O)O
CACTVS 3.385CC(=O)Nc1cccc(F)c1C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cccc(F)c1C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1C(=O)O)F

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InChI

InChI 1.03InChI=1S/C9H8FNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

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InChIKey

InChI 1.03IWTHKNXLQDASPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-acetamido-6-fluorobenzoic acid
OpenEye OEToolkits 2.0.72-acetamido-6-fluoranyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5sbp:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1229798311

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