ChemComp-50A: 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose

Basic information

• Entry: Database: PDB chemical components / ID: 50A
• Name: Name: 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose; Synonyms: Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form

Chemical information

Composition

Formula: C₅H₁₀FO₇P / Number of atoms: 24 / Formula weight: 232.101 / Formal charge: 0

Others

3rop

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 50A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ROP

History

Create component	May 24, 2011
Modify descriptor	Jun 4, 2011
Other modification	Jan 8, 2013
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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

Details

SMILES

• ACDLabs 12.01: FC1C(O)C(OC1O)COP(=O)(O)O
• CACTVS 3.370: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F
• OpenEye OEToolkits 1.7.6: C(C1C(C(C(O1)O)F)O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.370: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F
• OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@H]([C@H](O1)O)F)O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1

InChIKey

• InChI 1.03: NOTDWSJIOCLYHZ-AIHAYLRMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
• OpenEye OEToolkits 1.7.6: [(2R,3R,4R,5S)-4-fluoranyl-3,5-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: D-1-deoxy-Ribf2fluoro5PO3

PDB entries

Showing all 1 items

PDB-3rop:
Crystal structure of human CD38 in complex with compound CZ-50b