ChemComp-1LK: 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosph...

Basic information

• Entry: Database: PDB chemical components / ID: 1LK
• Name: Name: 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol

Chemical information

Composition

Formula: C₅H₁₁FO₉P₂ / Number of atoms: 28 / Formula weight: 296.081 / Formal charge: 0

Others

7naj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1LK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NAJ

History

Create component	Jun 23, 2021
Initial release	Mar 23, 2022

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: OC1C(COP(=O)(O)OP(=O)(O)O)OCC1F
• CACTVS 3.385: O[CH]1[CH](F)CO[CH]1CO[P](O)(=O)O[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)F

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1[C@H](F)CO[C@@H]1CO[P](O)(=O)O[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: C1[C@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)O)O)F

InChI

• InChI 1.03: InChI=1S/C5H11FO9P2/c6-3-1-13-4(5(3)7)2-14-17(11,12)15-16(8,9)10/h3-5,7H,1-2H2,(H,11,12)(H2,8,9,10)/t3-,4-,5+/m1/s1

InChIKey

• InChI 1.03: JLUFHMADAUUBBV-WDCZJNDASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol
• OpenEye OEToolkits 2.0.7: [(2~{R},3~{R},4~{R})-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-7naj:
Crystal structure of the TIR domain from human SARM1 in complex with ara-2'F-ADPR