data_6KS
#

_chem_comp.id                                   6KS
_chem_comp.name                                 "heptyl 2-fluoro-alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H25 F O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-Fluoro-Heptylmannoside; heptyl 2-fluoro-alpha-D-mannoside; heptyl 2-fluoro-D-mannoside; heptyl 2-fluoro-mannoside"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-27
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       280.333
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6KS
_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       5L4U
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  6KS  2-Fluoro-Heptylmannoside             PDB  ?  
2  6KS  "heptyl 2-fluoro-alpha-D-mannoside"  PDB  ?  
3  6KS  "heptyl 2-fluoro-D-mannoside"        PDB  ?  
4  6KS  "heptyl 2-fluoro-mannoside"          PDB  ?  
#   #
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
6KS  C4   C4   C  0  1  N  N  S  -21.335  -6.778  -11.616  -3.289   0.507  -0.710  C4   6KS   1  
6KS  C5   C5   C  0  1  N  N  R  -21.604  -5.563  -12.515  -2.079   1.179  -0.055  C5   6KS   2  
6KS  C6   C6   C  0  1  N  N  N  -22.788  -4.737  -12.030  -2.382   2.661   0.175  C6   6KS   3  
6KS  C3   C3   C  0  1  N  N  S  -20.106  -7.518  -12.148  -3.002  -0.988  -0.883  C3   6KS   4  
6KS  CAR  CAR  C  0  1  N  N  N  -22.479  -4.457  -22.310   8.251   0.318  -0.219  CAR  6KS   5  
6KS  CAQ  CAQ  C  0  1  N  N  N  -22.072  -5.394  -21.186   6.949  -0.187  -0.844  CAQ  6KS   6  
6KS  CAP  CAP  C  0  1  N  N  N  -21.594  -4.592  -19.973   5.794   0.035   0.134  CAP  6KS   7  
6KS  CAO  CAO  C  0  1  N  N  N  -21.061  -5.558  -18.931   4.492  -0.470  -0.491  CAO  6KS   8  
6KS  CAN  CAN  C  0  1  N  N  N  -21.157  -4.957  -17.538   3.337  -0.248   0.487  CAN  6KS   9  
6KS  CAM  CAM  C  0  1  N  N  N  -20.152  -5.660  -16.640   2.035  -0.753  -0.138  CAM  6KS  10  
6KS  CAL  CAL  C  0  1  N  N  N  -19.896  -4.853  -15.356   0.879  -0.531   0.840  CAL  6KS  11  
6KS  O1   O1   O  0  1  N  N  N  -19.434  -5.812  -14.393  -0.336  -1.003   0.257  O1   6KS  12  
6KS  C1   C1   C  0  1  N  N  S  -19.266  -5.363  -13.063  -1.484  -0.841   1.093  C1   6KS  13  
6KS  O5   O5   O  0  1  N  N  N  -20.447  -4.699  -12.550  -1.806   0.547   1.197  O5   6KS  14  
6KS  C2   C2   C  0  1  N  N  S  -18.911  -6.570  -12.213  -2.670  -1.594   0.484  C2   6KS  15  
6KS  F2   F2   F  0  1  N  N  N  -18.559  -6.084  -11.058  -3.779  -1.480   1.328  F2   6KS  16  
6KS  O3   O3   O  0  1  N  N  N  -19.813  -8.668  -11.344  -4.153  -1.637  -1.426  O3   6KS  17  
6KS  O4   O4   O  0  1  N  N  N  -22.457  -7.652  -11.640  -3.530   1.098  -1.988  O4   6KS  18  
6KS  O6   O6   O  0  1  N  N  N  -22.445  -4.090  -10.801  -1.214   3.312   0.678  O6   6KS  19  
6KS  H4   H1   H  0  1  N  N  N  -21.133  -6.431  -10.592  -4.166   0.638  -0.077  H4   6KS  20  
6KS  H5   H2   H  0  1  N  N  N  -21.824  -5.925  -13.530  -1.212   1.082  -0.709  H5   6KS  21  
6KS  H61  H3   H  0  1  N  N  N  -23.041  -3.979  -12.786  -2.678   3.122  -0.767  H61  6KS  22  
6KS  H62  H4   H  0  1  N  N  N  -23.654  -5.396  -11.868  -3.192   2.758   0.898  H62  6KS  23  
6KS  H3   H5   H  0  1  N  N  N  -20.330  -7.846  -13.174  -2.156  -1.121  -1.558  H3   6KS  24  
6KS  H6   H6   H  0  1  N  N  N  -22.820  -5.046  -23.174   9.074   0.160  -0.916  H6   6KS  25  
6KS  H7   H7   H  0  1  N  N  N  -23.295  -3.805  -21.966   8.160   1.382  -0.000  H7   6KS  26  
6KS  H8   H8   H  0  1  N  N  N  -21.617  -3.841  -22.604   8.446  -0.228   0.704  H8   6KS  27  
6KS  H9   H9   H  0  1  N  N  N  -22.936  -6.010  -20.896   6.754   0.358  -1.767  H9   6KS  28  
6KS  H10  H10  H  0  1  N  N  N  -21.257  -6.046  -21.534   7.040  -1.251  -1.063  H10  6KS  29  
6KS  H11  H11  H  0  1  N  N  N  -20.796  -3.899  -20.278   5.989  -0.511   1.057  H11  6KS  30  
6KS  H12  H12  H  0  1  N  N  N  -22.435  -4.020  -19.552   5.703   1.099   0.353  H12  6KS  31  
6KS  H13  H13  H  0  1  N  N  N  -21.651  -6.486  -18.965   4.297   0.075  -1.414  H13  6KS  32  
6KS  H14  H14  H  0  1  N  N  N  -20.008  -5.784  -19.154   4.583  -1.534  -0.710  H14  6KS  33  
6KS  H15  H15  H  0  1  N  N  N  -20.928  -3.882  -17.581   3.532  -0.794   1.410  H15  6KS  34  
6KS  H16  H16  H  0  1  N  N  N  -22.173  -5.100  -17.141   3.246   0.816   0.706  H16  6KS  35  
6KS  H17  H17  H  0  1  N  N  N  -20.544  -6.651  -16.369   1.839  -0.208  -1.061  H17  6KS  36  
6KS  H18  H18  H  0  1  N  N  N  -19.204  -5.778  -17.185   2.126  -1.817  -0.357  H18  6KS  37  
6KS  H19  H19  H  0  1  N  N  N  -19.130  -4.083  -15.531   1.075  -1.076   1.763  H19  6KS  38  
6KS  H20  H20  H  0  1  N  N  N  -20.824  -4.375  -15.009   0.789   0.533   1.059  H20  6KS  39  
6KS  H1   H21  H  0  1  N  N  N  -18.420  -4.661  -13.022  -1.270  -1.240   2.085  H1   6KS  40  
6KS  H2   H22  H  0  1  N  N  N  -18.078  -7.100  -12.697  -2.410  -2.646   0.363  H2   6KS  41  
6KS  HO3  H23  H  0  1  N  Y  N  -20.571  -9.240  -11.320  -4.042  -2.588  -1.562  HO3  6KS  42  
6KS  HO4  H24  H  0  1  N  Y  N  -22.287  -8.402  -11.083  -4.283   0.719  -2.462  HO4  6KS  43  
6KS  HO6  H25  H  0  1  N  Y  N  -23.183  -3.574  -10.497  -1.332   4.257   0.848  HO6  6KS  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
6KS  CAR  CAQ  SING  N  N   1  
6KS  CAQ  CAP  SING  N  N   2  
6KS  CAP  CAO  SING  N  N   3  
6KS  CAO  CAN  SING  N  N   4  
6KS  CAN  CAM  SING  N  N   5  
6KS  CAM  CAL  SING  N  N   6  
6KS  CAL  O1   SING  N  N   7  
6KS  O1   C1   SING  N  N   8  
6KS  C1   O5   SING  N  N   9  
6KS  C1   C2   SING  N  N  10  
6KS  O5   C5   SING  N  N  11  
6KS  C5   C6   SING  N  N  12  
6KS  C5   C4   SING  N  N  13  
6KS  C2   C3   SING  N  N  14  
6KS  C2   F2   SING  N  N  15  
6KS  C3   C4   SING  N  N  16  
6KS  C3   O3   SING  N  N  17  
6KS  C6   O6   SING  N  N  18  
6KS  O4   C4   SING  N  N  19  
6KS  C4   H4   SING  N  N  20  
6KS  C5   H5   SING  N  N  21  
6KS  C6   H61  SING  N  N  22  
6KS  C6   H62  SING  N  N  23  
6KS  C3   H3   SING  N  N  24  
6KS  CAR  H6   SING  N  N  25  
6KS  CAR  H7   SING  N  N  26  
6KS  CAR  H8   SING  N  N  27  
6KS  CAQ  H9   SING  N  N  28  
6KS  CAQ  H10  SING  N  N  29  
6KS  CAP  H11  SING  N  N  30  
6KS  CAP  H12  SING  N  N  31  
6KS  CAO  H13  SING  N  N  32  
6KS  CAO  H14  SING  N  N  33  
6KS  CAN  H15  SING  N  N  34  
6KS  CAN  H16  SING  N  N  35  
6KS  CAM  H17  SING  N  N  36  
6KS  CAM  H18  SING  N  N  37  
6KS  CAL  H19  SING  N  N  38  
6KS  CAL  H20  SING  N  N  39  
6KS  C1   H1   SING  N  N  40  
6KS  C2   H2   SING  N  N  41  
6KS  O3   HO3  SING  N  N  42  
6KS  O4   HO4  SING  N  N  43  
6KS  O6   HO6  SING  N  N  44  
#   #
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
6KS  InChI             InChI                 1.03   "InChI=1S/C13H25FO5/c1-2-3-4-5-6-7-18-13-10(14)12(17)11(16)9(8-15)19-13/h9-13,15-17H,2-8H2,1H3/t9-,10+,11-,12-,13+/m1/s1"  
6KS  InChIKey          InChI                 1.03   UNCNEFLGGSGWLT-MLGHIDQZSA-N  
6KS  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F"  
6KS  SMILES            CACTVS                3.385  "CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F"  
6KS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F"  
6KS  SMILES            "OpenEye OEToolkits"  2.0.5  "CCCCCCCOC1C(C(C(C(O1)CO)O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          6KS
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "(2~{R},3~{S},4~{S},5~{S},6~{S})-5-fluoranyl-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol"
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
6KS  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
6KS  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
6KS  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
6KS  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6KS  "Create component"          2016-05-27  EBI   
6KS  "Other modification"        2016-06-02  RCSB  
6KS  "Initial release"           2017-06-21  RCSB  
6KS  "Other modification"        2020-07-03  RCSB  
6KS  "Modify name"               2020-07-17  RCSB  
6KS  "Modify synonyms"           2020-07-17  RCSB  
6KS  "Modify internal type"      2020-07-17  RCSB  
6KS  "Modify linking type"       2020-07-17  RCSB  
6KS  "Modify atom id"            2020-07-17  RCSB  
6KS  "Modify component atom id"  2020-07-17  RCSB  
6KS  "Modify leaving atom flag"  2020-07-17  RCSB  
##
