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- ChemComp-BFN: 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-al... -

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Basic information

EntryDatabase: PDB chemical components / ID: BFN
NameName: 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
Synonyms: 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;

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Chemical information

Composition
Formula: C18H23FN2O9 / Number of atoms: 53 / Formula weight: 430.382 / Formal charge: 0
Others

3b69

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: BFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B69
History
Create componentNov 7, 2007
Modify aromatic flagJun 4, 2011
Other modificationDec 21, 2012
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 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 12.01O=C(c1ccccc1)NCC(O)C(O)C2OC(O)(C(=O)O)C(F)C(O)C2NC(=O)C
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(O[CH]1[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O

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InChI

InChI 1.03InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1

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InChIKey

InChI 1.03MROQLLHLBMWCPR-LQUZZVICSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.7.6(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-bis(oxidanyl)propyl]-3-fluoranyl-2,4-bis(oxidanyl)oxane-2-carbo

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PDB entries

Showing all 1 items

PDB-3b69:
T cruzi Trans-sialidase complex with benzoylated NANA derivative

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