data_M2F
# 
_chem_comp.id                                    M2F 
_chem_comp.name                                  "2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C12 H13 F N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-02 
_chem_comp.pdbx_modified_date                    2009-03-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        348.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M2F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2WBK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
M2F O1B  O1B  O -1 1 N N N -30.650 -10.271 3.554  -3.158 3.219  0.764  O1B  M2F 1  
M2F N1B  N1B  N 1  1 N N N -31.216 -10.882 4.670  -2.135 2.623  0.477  N1B  M2F 2  
M2F O2B  O2B  O 0  1 N N N -32.584 -10.681 4.775  -1.064 3.204  0.505  O2B  M2F 3  
M2F C6B  C6B  C 0  1 Y N N -30.510 -11.638 5.598  -2.192 1.193  0.101  C6B  M2F 4  
M2F C1A  C1A  C 0  1 Y N N -31.028 -11.774 6.886  -3.405 0.533  0.075  C1A  M2F 5  
M2F C2B  C2B  C 0  1 Y N N -30.400 -12.524 7.884  -3.459 -0.803 -0.277 C2B  M2F 6  
M2F N1C  N1C  N 1  1 N N N -31.044 -12.564 9.070  -4.760 -1.508 -0.304 N1C  M2F 7  
M2F O3C  O3C  O -1 1 N N N -32.085 -11.614 9.278  -5.782 -0.911 -0.017 O3C  M2F 8  
M2F O2C  O2C  O 0  1 N N N -30.736 -13.512 10.093 -4.809 -2.685 -0.614 O2C  M2F 9  
M2F C3B  C3B  C 0  1 Y N N -29.180 -13.179 7.618  -2.299 -1.482 -0.604 C3B  M2F 10 
M2F C4B  C4B  C 0  1 Y N N -28.639 -13.040 6.339  -1.084 -0.826 -0.579 C4B  M2F 11 
M2F C5B  C5B  C 0  1 Y N N -29.287 -12.291 5.320  -1.028 0.516  -0.232 C5B  M2F 12 
M2F O1   O1   O 0  1 N N N -28.783 -12.151 4.043  0.167  1.164  -0.212 O1   M2F 13 
M2F C1   C1   C 0  1 N N S -27.411 -12.514 3.773  1.324  0.404  -0.566 C1   M2F 14 
M2F O5   O5   O 0  1 N N N -26.549 -11.634 4.476  1.535  -0.623 0.405  O5   M2F 15 
M2F C2   C2   C 0  1 N N S -27.196 -12.348 2.292  2.546  1.325  -0.607 C2   M2F 16 
M2F F2   F2   F 0  1 N N N -27.904 -13.307 1.634  2.706  1.946  0.636  F2   M2F 17 
M2F C3   C3   C 0  1 N N S -27.599 -10.903 1.854  3.792  0.493  -0.928 C3   M2F 18 
M2F O3   O3   O 0  1 N N N -28.988 -10.877 1.611  4.948  1.331  -0.896 O3   M2F 19 
M2F C4   C4   C 0  1 N N S -27.270 -9.897  2.935  3.934  -0.617 0.119  C4   M2F 20 
M2F O4   O4   O 0  1 N N N -26.939 -8.624  2.427  5.052  -1.444 -0.212 O4   M2F 21 
M2F C5   C5   C 0  1 N N R -26.109 -10.387 3.838  2.658  -1.462 0.132  C5   M2F 22 
M2F C6   C6   C 0  1 N N N -25.768 -9.323  4.968  2.768  -2.536 1.216  C6   M2F 23 
M2F O6   O6   O 0  1 N N N -26.943 -9.131  5.776  1.629  -3.396 1.153  O6   M2F 24 
M2F H1A  H1A  H 0  1 N N N -31.957 -11.277 7.123  -4.312 1.060  0.330  H1A  M2F 25 
M2F H3B  H3B  H 0  1 N N N -28.683 -13.766 8.376  -2.344 -2.526 -0.878 H3B  M2F 26 
M2F H4B  H4B  H 0  1 N N N -27.696 -13.518 6.116  -0.178 -1.357 -0.834 H4B  M2F 27 
M2F H1   H1   H 0  1 N N N -27.202 -13.546 4.090  1.176  -0.048 -1.547 H1   M2F 28 
M2F H2   H2   H 0  1 N N N -26.133 -12.475 2.038  2.405  2.083  -1.378 H2   M2F 29 
M2F H5   H5   H 0  1 N N N -25.206 -10.535 3.228  2.528  -1.939 -0.840 H5   M2F 30 
M2F H3   H3   H 0  1 N N N -27.037 -10.637 0.947  3.689  0.050  -1.919 H3   M2F 31 
M2F HA   HA   H 0  1 N N N -29.455 -10.871 2.438  4.922  2.061  -1.530 HA   M2F 32 
M2F H4   H4   H 0  1 N N N -28.192 -9.803  3.527  4.088  -0.172 1.102  H4   M2F 33 
M2F HB   HB   H 0  1 N N N -26.865 -8.006  3.144  5.895  -0.972 -0.243 HB   M2F 34 
M2F H61C H61C H 0  0 N N N -24.941 -9.692  5.592  3.674  -3.121 1.058  H61C M2F 35 
M2F H62C H62C H 0  0 N N N -25.463 -8.370  4.511  2.810  -2.060 2.196  H62C M2F 36 
M2F H6   H6   H 0  1 N N N -26.695 -9.089  6.692  1.632  -4.102 1.813  H6   M2F 37 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
M2F O1B N1B  SING N N 1  
M2F N1B O2B  DOUB N N 2  
M2F N1B C6B  SING N N 3  
M2F C6B C1A  SING Y N 4  
M2F C6B C5B  DOUB Y N 5  
M2F C1A C2B  DOUB Y N 6  
M2F C2B N1C  SING N N 7  
M2F C2B C3B  SING N N 8  
M2F N1C O3C  SING Y N 9  
M2F N1C O2C  DOUB N N 10 
M2F C3B C4B  DOUB N N 11 
M2F C4B C5B  SING Y N 12 
M2F C5B O1   SING N N 13 
M2F O1  C1   SING Y N 14 
M2F C1  O5   SING N N 15 
M2F C1  C2   SING N N 16 
M2F O5  C5   SING N N 17 
M2F C2  F2   SING N N 18 
M2F C2  C3   SING N N 19 
M2F C3  O3   SING N N 20 
M2F C3  C4   SING N N 21 
M2F C4  O4   SING N N 22 
M2F C4  C5   SING N N 23 
M2F C5  C6   SING N N 24 
M2F C6  O6   SING N N 25 
M2F C1A H1A  SING N N 26 
M2F C3B H3B  SING N N 27 
M2F C4B H4B  SING N N 28 
M2F C1  H1   SING N N 29 
M2F C2  H2   SING N N 30 
M2F C5  H5   SING N N 31 
M2F C3  H3   SING N N 32 
M2F O3  HA   SING N N 33 
M2F C4  H4   SING N N 34 
M2F O4  HB   SING N N 35 
M2F C6  H61C SING N N 36 
M2F C6  H62C SING N N 37 
M2F O6  H6   SING N N 38 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
M2F SMILES           ACDLabs              10.04 [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2                                                                              
M2F InChI            InChI                1.02b InChI=1/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 
M2F InChIKey         InChI                1.02b UFSBFVZQJZMIOU-IYKVGLELBS                                                                                                             
M2F SMILES_CANONICAL 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                                                        
M2F SMILES           CACTVS               3.352 OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O                                                                 
M2F SMILES_CANONICAL "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                                                       
M2F SMILES           "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
M2F "SYSTEMATIC NAME" ACDLabs              10.04 "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside"                      
M2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 (2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol 
# 
