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M2F : Summary

Code

M2F

One-letter code

X

Molecule name

2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside
OpenEye OEToolkits 1.6.1 (2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

Formula

C12 H13 F N2 O9

Formal charge

0

Molecular weight

348.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2
SMILES CACTVS 3.352 OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@@H](F)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F

IUPAC InChI

InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1

IUPAC InChI key

UFSBFVZQJZMIOU-IYKVGLELSA-N
M2F

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-02

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned