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- ChemComp-JVA: 2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-he... -

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Basic information

EntryDatabase: PDB chemical components / ID: JVA
NameName: 2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol

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Chemical information

Composition
Formula: C7H14FO7P / Number of atoms: 30 / Formula weight: 260.154 / Formal charge: 0
Others

6mlw

Type: D-saccharide / PDB classification: ATOMS / Three letter code: JVA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MLW
History
Create componentOct 1, 2018
Initial releaseJul 31, 2019
Other modificationJul 3, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 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 12.01C1(OC(C(C(C1F)O)O)CO)CP(O)(O)=O
CACTVS 3.385OC[CH]1O[CH](C[P](O)(O)=O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)CP(=O)(O)O)F)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](C[P](O)(O)=O)[C@@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CP(=O)(O)O)F)O)O)O

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InChI

InChI 1.03InChI=1S/C7H14FO7P/c8-5-4(2-16(12,13)14)15-3(1-9)6(10)7(5)11/h3-7,9-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-,7-/m1/s1

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InChIKey

InChI 1.03CDQMFQZEPGCBTC-NYMZXIIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol
OpenEye OEToolkits 2.0.6[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-6mlw:
Crystal structure of X. citri phosphoglucomutase in complex with 2-fluoro mannosyl-1-methyl-phosphonic acid

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