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- ChemComp-5FN: (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-5,6,7,7A-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FN
NameName: (3as,5S,6S,7R,7ar)-5-fluoro-5-(hydroxymethyl)-2-methyl-5,6,7,7A-tetrahydro-3ah-pyrano[3,2-D][1,3]oxazole-6,7-diol

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Chemical information

Composition
Formula: C8H12FNO5 / Number of atoms: 27 / Formula weight: 221.183 / Formal charge: 0
Others

2wzi

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5FN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WZI
History
Create componentNov 30, 2009
Modify descriptorJun 4, 2011
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 10.04FC1(OC2OC(=NC2C(O)C1O)C)CO
CACTVS 3.352CC1=N[CH]2[CH](O)[CH](O)[C](F)(CO)O[CH]2O1
OpenEye OEToolkits 1.6.1CC1=NC2C(C(C(OC2O1)(CO)F)O)O

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SMILES CANONICAL

CACTVS 3.352CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](F)(CO)O[C@@H]2O1
OpenEye OEToolkits 1.6.1CC1=N[C@@H]2[C@H]([C@@H]([C@](O[C@@H]2O1)(CO)F)O)O

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InChI

InChI 1.03InChI=1S/C8H12FNO5/c1-3-10-4-5(12)6(13)8(9,2-11)15-7(4)14-3/h4-7,11-13H,2H2,1H3/t4-,5-,6+,7+,8-/m1/s1

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InChIKey

InChI 1.03GCSIDVFZDNBNLE-QQGCVABSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS,5S,6S,7R,7aR)-5-fluoro-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol
OpenEye OEToolkits 1.6.1(3aS,5S,6S,7R,7aR)-5-fluoro-5-(hydroxymethyl)-2-methyl-3a,6,7,7a-tetrahydropyrano[5,6-d][1,3]oxazole-6,7-diol

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PDB entries

Showing all 1 items

PDB-2wzi:
BtGH84 D243N in complex with 5F-oxazoline

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