data_2FL
#

_chem_comp.id                                   2FL
_chem_comp.name                                 2-FLUORO-2-DEOXY-LACTOSE
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H21 F O10"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPYRANOSE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-09-27
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       344.288
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2FL
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4V44
_chem_comp.pdbx_subcomponent_list               "BGC 2FG"
_chem_comp.pdbx_processing_site                 RCSB
#   #
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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
2FL  "C2'"   C8   C  0  1  N  N  R  20.952  145.046   1.511   2.804  -1.512  -0.087  BGC  1  C2    polymer  1   1  
2FL  "C3'"   C9   C  0  1  N  N  R  20.643  145.593   2.920   1.498  -0.908  -0.613  BGC  1  C3    polymer  1   2  
2FL  "C4'"   C10  C  0  1  N  N  S  20.801  144.495   3.981   1.248   0.430   0.090  BGC  1  C4    polymer  1   3  
2FL  "C5'"   C11  C  0  1  N  N  R  22.101  143.713   3.820   2.448   1.351  -0.141  BGC  1  C5    polymer  1   4  
2FL  "C6'"   C12  C  0  1  N  N  N  22.133  142.477   4.655   2.233   2.668   0.608  BGC  1  C6    polymer  1   5  
2FL  "C1'"   C7   C  0  1  N  N  R  22.287  144.308   1.517   3.945  -0.516  -0.311  BGC  1  C1    polymer  1   6  
2FL  "O1'"   O6   O  0  1  N  N  N  22.464  143.727   0.272   5.156  -1.049   0.228  BGC  1  O1    polymer  1   7  
2FL  "O2'"   O7   O  0  1  N  N  N  20.934  146.119   0.600   3.085  -2.725  -0.788  BGC  1  O2    polymer  1   8  
2FL  "O3'"   O8   O  0  1  N  N  N  19.347  146.139   2.923   0.416  -1.800  -0.342  BGC  1  O3    polymer  1   9  
2FL  O1      O1   O  0  1  N  N  N  20.802  145.149   5.288   0.070   1.037  -0.445  BGC  1  O4    polymer  1  10  
2FL  "O5'"   O9   O  0  1  N  N  N  22.248  143.251   2.472   3.634   0.717   0.343  BGC  1  O5    polymer  1  11  
2FL  "O6'"   O10  O  0  1  N  N  N  23.111  142.596   5.672   3.296   3.571   0.299  BGC  1  O6    polymer  1  12  
2FL  C1      C1   C  0  1  N  N  S  19.560  145.325   5.932  -1.132   0.676   0.238  2FG  2  C1    polymer  1  13  
2FL  C2      C2   C  0  1  N  N  R  19.875  145.580   7.378  -2.305   1.475  -0.335  2FG  2  C2    polymer  1  14  
2FL  F2      F1   F  0  1  N  N  N  20.550  144.451   7.843  -2.093   2.840  -0.115  2FG  2  F2    polymer  1  15  
2FL  C3      C3   C  0  1  N  N  S  18.672  145.961   8.232  -3.598   1.039   0.361  2FG  2  C3    polymer  1  16  
2FL  O3      O2   O  0  1  N  N  N  19.061  146.179   9.602  -4.708   1.727  -0.219  2FG  2  O3    polymer  1  17  
2FL  C4      C4   C  0  1  N  N  R  18.102  147.210   7.593  -3.779  -0.471   0.178  2FG  2  C4    polymer  1  18  
2FL  O4      O3   O  0  1  N  N  N  19.078  148.256   7.691  -3.924  -0.770  -1.212  2FG  2  O4    polymer  1  19  
2FL  C5      C5   C  0  1  N  N  R  17.769  146.894   6.114  -2.549  -1.195   0.731  2FG  2  C5    polymer  1  20  
2FL  O5      O4   O  0  1  N  N  N  18.933  146.449   5.371  -1.378  -0.721   0.063  2FG  2  O5    polymer  1  21  
2FL  C6      C6   C  0  1  N  N  N  17.168  148.075   5.415  -2.695  -2.700   0.498  2FG  2  C6    polymer  1  22  
2FL  O6      O5   O  0  1  N  N  N  15.830  148.267   5.824  -1.605  -3.386   1.117  2FG  2  O6    polymer  1  23  
2FL  "H2'"   H12  H  0  1  N  N  N  20.164  144.325   1.249   2.706  -1.720   0.978  BGC  1  H2    polymer  1  24  
2FL  "H3'"   H13  H  0  1  N  N  N  21.376  146.383   3.141   1.578  -0.747  -1.688  BGC  1  H3    polymer  1  25  
2FL  "H4'"   H14  H  0  1  N  N  N  19.951  143.801   3.908   1.117   0.261   1.159  BGC  1  H4    polymer  1  26  
2FL  "H5'"   H15  H  0  1  N  N  N  22.945  144.362   4.095   2.553   1.552  -1.207  BGC  1  H5    polymer  1  27  
2FL  "H6'1"  H16  H  0  1  N  N  N  21.146  142.325   5.117   1.283   3.107   0.303  BGC  1  H6C1  polymer  1  28  
2FL  "H6'2"  H17  H  0  1  N  N  N  22.376  141.614   4.017   2.218   2.477   1.681  BGC  1  H6C2  polymer  1  29  
2FL  "H1'"   H11  H  0  1  N  N  N  23.096  145.016   1.750   4.069  -0.339  -1.380  BGC  1  H1    polymer  1  30  
2FL  "HO1'"  H18  H  0  1  N  N  N  23.292  143.261   0.254   5.922  -0.469   0.122  BGC  1  HA    polymer  1  31  
2FL  "HO2'"  H19  H  0  1  N  N  N  20.086  146.547   0.631   3.903  -3.160  -0.509  BGC  1  HB    polymer  1  32  
2FL  "HO3'"  H20  H  0  1  N  N  N  19.148  146.479   3.788   0.512  -2.671  -0.751  BGC  1  HC    polymer  1  33  
2FL  "HO6'"  H21  H  0  1  N  N  N  23.122  141.804   6.196   3.224   4.429   0.740  BGC  1  H6    polymer  1  34  
2FL  H1      H1   H  0  1  N  N  N  18.931  144.427   5.838  -1.026   0.896   1.300  2FG  2  H1    polymer  1  35  
2FL  H2      H2   H  0  1  N  N  N  20.568  146.434   7.409  -2.385   1.287  -1.406  2FG  2  H2    polymer  1  36  
2FL  H3      H3   H  0  1  N  N  N  17.925  145.156   8.175  -3.538   1.274   1.423  2FG  2  H3    polymer  1  37  
2FL  HO3     H8   H  0  1  N  N  N  18.297  146.415  10.115  -4.656   2.690  -0.146  2FG  2  HO3   polymer  1  38  
2FL  H4      H4   H  0  1  N  N  N  17.176  147.497   8.114  -4.668  -0.799   0.716  2FG  2  H4    polymer  1  39  
2FL  HO4     H9   H  0  1  N  N  N  19.265  148.431   8.606  -4.682  -0.340  -1.630  2FG  2  HO4   polymer  1  40  
2FL  H5      H5   H  0  1  N  N  N  17.024  146.085   6.112  -2.462  -0.999   1.800  2FG  2  H5    polymer  1  41  
2FL  H61     H6   H  0  1  N  N  N  17.193  147.903   4.329  -3.634  -3.046   0.932  2FG  2  H6    polymer  1  42  
2FL  H62     H7   H  0  1  N  N  N  17.753  148.975   5.657  -2.692  -2.904  -0.572  2FG  2  H6A   polymer  1  43  
2FL  HO6     H10  H  0  1  N  N  N  15.465  149.019   5.372  -1.632  -4.347   1.009  2FG  2  HO6   polymer  1  44  
#   #
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
2FL  "O1'"  "C1'"   SING  N  N   1  
2FL  "O2'"  "C2'"   SING  N  N   2  
2FL  "C2'"  "C1'"   SING  N  N   3  
2FL  "C2'"  "C3'"   SING  N  N   4  
2FL  "C1'"  "O5'"   SING  N  N   5  
2FL  "O5'"  "C5'"   SING  N  N   6  
2FL  "C3'"  "O3'"   SING  N  N   7  
2FL  "C3'"  "C4'"   SING  N  N   8  
2FL  "C5'"  "C4'"   SING  N  N   9  
2FL  "C5'"  "C6'"   SING  N  N  10  
2FL  "C4'"  O1      SING  N  N  11  
2FL  "C6'"  "O6'"   SING  N  N  12  
2FL  O1     C1      SING  N  N  13  
2FL  O5     C1      SING  N  N  14  
2FL  O5     C5      SING  N  N  15  
2FL  C6     O6      SING  N  N  16  
2FL  C6     C5      SING  N  N  17  
2FL  C1     C2      SING  N  N  18  
2FL  C5     C4      SING  N  N  19  
2FL  C2     F2      SING  N  N  20  
2FL  C2     C3      SING  N  N  21  
2FL  C4     O4      SING  N  N  22  
2FL  C4     C3      SING  N  N  23  
2FL  C3     O3      SING  N  N  24  
2FL  C1     H1      SING  N  N  25  
2FL  C2     H2      SING  N  N  26  
2FL  C3     H3      SING  N  N  27  
2FL  C4     H4      SING  N  N  28  
2FL  C5     H5      SING  N  N  29  
2FL  C6     H61     SING  N  N  30  
2FL  C6     H62     SING  N  N  31  
2FL  O3     HO3     SING  N  N  32  
2FL  O4     HO4     SING  N  N  33  
2FL  O6     HO6     SING  N  N  34  
2FL  "C1'"  "H1'"   SING  N  N  35  
2FL  "C2'"  "H2'"   SING  N  N  36  
2FL  "C3'"  "H3'"   SING  N  N  37  
2FL  "C4'"  "H4'"   SING  N  N  38  
2FL  "C5'"  "H5'"   SING  N  N  39  
2FL  "C6'"  "H6'1"  SING  N  N  40  
2FL  "C6'"  "H6'2"  SING  N  N  41  
2FL  "O1'"  "HO1'"  SING  N  N  42  
2FL  "O2'"  "HO2'"  SING  N  N  43  
2FL  "O3'"  "HO3'"  SING  N  N  44  
2FL  "O6'"  "HO6'"  SING  N  N  45  
#   #
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
2FL  SMILES            ACDLabs               10.04  "FC2C(O)C(O)C(OC2OC1C(OC(O)C(O)C1O)CO)CO"  
2FL  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](F)[C@@H](O)[C@H]1O"  
2FL  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](F)[CH](O)[CH]1O"  
2FL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)F)O)O)O"  
2FL  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)F)O)O)O"  
2FL  InChI             InChI                 1.03   "InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1"  
2FL  InChIKey          InChI                 1.03   KWMZPXRIEZDXAQ-QRZGKKJRSA-N  
#   #
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
2FL  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-O-(2-deoxy-2-fluoro-beta-D-galactopyranosyl)-beta-D-glucopyranose"  
2FL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2FL  "Create component"    2001-09-27  RCSB  
2FL  "Modify descriptor"   2011-06-04  RCSB  
2FL  "Other modification"  2020-07-03  RCSB  
2FL  "Obsolete component"  2020-07-17  RCSB  
##
