Chemical Components in the PDB

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50A : Summary

Code

50A

One-letter code

X

Molecule name

2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose

Synonyms

Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form
2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribose
2-deoxy-2-fluoro-5-O-phosphono-D-ribose
2-deoxy-2-fluoro-5-O-phosphono-ribose

Systematic names

ProgramVersionName
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

Formula

C5 H10 F O7 P

Formal charge

0

Molecular weight

232.101 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1C(O)C(OC1O)COP(=O)(O)O
SMILES CACTVS 3.370 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(O1)O)F)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@H]([C@H](O1)O)F)O)OP(=O)(O)O

IUPAC InChI

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

IUPAC InChI key

NOTDWSJIOCLYHZ-AIHAYLRMSA-N
50A

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-24

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned