data_M1F
#

_chem_comp.id                                   M1F
_chem_comp.name                                 "alpha-maltose 1-phosphate"
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H23 O14 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-01-21
_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                       422.276
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M1F
_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       4CN1
_chem_comp.pdbx_subcomponent_list               "G1P GLC"
_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_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
M1F  "C1'"   C7   C  0  1  N  N  R  25.309  -25.660  32.349   2.741  -0.118  -1.057  G1P  1  C1    polymer  1   1  
M1F  "C2'"   C8   C  0  1  N  N  R  26.092  -26.481  33.403   2.017   1.041  -1.748  G1P  1  C2    polymer  1   2  
M1F  "C3'"   C9   C  0  1  N  N  R  25.150  -26.641  34.623   0.817   1.463  -0.895  G1P  1  C3    polymer  1   3  
M1F  "C4'"   C10  C  0  1  N  N  S  24.832  -25.193  35.136  -0.096   0.251  -0.682  G1P  1  C4    polymer  1   4  
M1F  "C5'"   C11  C  0  1  N  N  R  24.655  -24.084  34.040   0.710  -0.877  -0.033  G1P  1  C5    polymer  1   5  
M1F  "C6'"   C12  C  0  1  N  N  N  24.946  -22.640  34.456  -0.179  -2.112   0.128  G1P  1  C6    polymer  1   6  
M1F  "O1'"   O7   O  0  1  N  N  N  23.880  -25.973  32.177   3.241   0.319   0.208  G1P  1  O1    polymer  1   7  
M1F  "O2'"   O8   O  0  1  N  N  N  26.732  -27.693  32.919   2.912   2.145  -1.892  G1P  1  O2    polymer  1   8  
M1F  "O3'"   O9   O  0  1  N  N  N  25.783  -27.513  35.597   0.092   2.495  -1.567  G1P  1  O3    polymer  1   9  
M1F  O1      O1   O  0  1  N  N  N  23.637  -25.161  35.941  -1.182   0.615   0.173  G1P  1  O4    polymer  1  10  
M1F  "O5'"   O10  O  0  1  N  N  N  25.475  -24.327  32.870   1.828  -1.200  -0.862  G1P  1  O5    polymer  1  11  
M1F  "O6'"   O11  O  0  1  N  N  N  26.148  -22.553  35.238   0.544  -3.132   0.819  G1P  1  O6    polymer  1  12  
M1F  P       P1   P  0  1  N  N  N  22.939  -25.157  31.112   4.568  -0.292   0.885  G1P  1  P     polymer  1  13  
M1F  OP3     O14  O  0  1  N  N  N  21.513  -25.680  31.095   4.438  -1.762   0.989  G1P  1  O1P   polymer  1  14  
M1F  OP2     O13  O  0  1  N  N  N  22.919  -23.702  31.541   4.758   0.336   2.355  G1P  1  O2P   polymer  1  15  
M1F  OP1     O12  O  0  1  N  N  N  23.686  -25.439  29.831   5.848   0.071  -0.022  G1P  1  O3P   polymer  1  16  
M1F  C1      C1   C  0  1  N  N  R  23.967  -25.325  37.341  -2.286   1.210  -0.512  GLC  2  C1    polymer  1  17  
M1F  C2      C2   C  0  1  N  N  R  22.735  -25.639  38.194  -3.242   1.835   0.507  GLC  2  C2    polymer  1  18  
M1F  C3      C3   C  0  1  N  N  S  21.934  -24.412  38.590  -3.797   0.735   1.418  GLC  2  C3    polymer  1  19  
M1F  C4      C4   C  0  1  N  N  S  22.882  -23.353  39.170  -4.482  -0.329   0.555  GLC  2  C4    polymer  1  20  
M1F  C5      C5   C  0  1  N  N  R  23.921  -23.033  38.114  -3.478  -0.871  -0.466  GLC  2  C5    polymer  1  21  
M1F  C6      C6   C  0  1  N  N  N  24.879  -21.991  38.581  -4.172  -1.891  -1.372  GLC  2  C6    polymer  1  22  
M1F  O2      O2   O  0  1  N  N  N  21.876  -26.533  37.471  -2.537   2.797   1.295  GLC  2  O2    polymer  1  23  
M1F  O3      O3   O  0  1  N  N  N  20.937  -24.858  39.510  -4.746   1.299   2.325  GLC  2  O3    polymer  1  24  
M1F  O4      O4   O  0  1  N  N  N  22.219  -22.161  39.503  -4.940  -1.396   1.387  GLC  2  O4    polymer  1  25  
M1F  O5      O5   O  0  1  N  N  N  24.708  -24.199  37.841  -2.978   0.208  -1.260  GLC  2  O5    polymer  1  26  
M1F  O6      O6   O  0  1  N  N  N  25.260  -22.385  39.880  -3.210  -2.482  -2.248  GLC  2  O6    polymer  1  27  
M1F  "H1'"   H12  H  0  1  N  N  N  25.824  -25.752  31.381   3.571  -0.451  -1.681  G1P  1  H1    polymer  1  28  
M1F  "H2'"   H13  H  0  1  N  N  N  26.901  -25.819  33.745   1.672   0.721  -2.731  G1P  1  H2    polymer  1  29  
M1F  "H3'"   H15  H  0  1  N  N  N  24.210  -27.095  34.277   1.166   1.832   0.070  G1P  1  H3    polymer  1  30  
M1F  "H4'"   H17  H  0  1  N  N  N  25.681  -24.885  35.765  -0.486  -0.084  -1.643  G1P  1  H4    polymer  1  31  
M1F  "H5'"   H18  H  0  1  N  N  N  23.601  -24.120  33.727   1.064  -0.554   0.946  G1P  1  H5    polymer  1  32  
M1F  "H6'"   H19  H  0  1  N  N  N  25.061  -22.023  33.552  -1.069  -1.847   0.699  G1P  1  H61   polymer  1  33  
M1F  "H6'A"  H20  H  0  1  N  N  N  24.103  -22.262  35.053  -0.474  -2.478  -0.856  G1P  1  H62   polymer  1  34  
M1F  "HO2'"  H14  H  0  1  N  N  N  27.183  -28.122  33.637   3.699   1.948  -2.418  G1P  1  HO2   polymer  1  35  
M1F  "HO3'"  H16  H  0  1  N  N  N  25.211  -27.616  36.349   0.612   3.292  -1.740  G1P  1  HO3   polymer  1  36  
M1F  "HO6'"  H21  H  0  1  N  N  N  26.303  -21.648  35.481   0.040  -3.946   0.957  G1P  1  HO6   polymer  1  37  
M1F  HOP2    H23  H  0  1  N  N  N  22.023  -23.432  31.706   5.540   0.012   2.823  G1P  1  HOP2  polymer  1  38  
M1F  HOP1    H22  H  0  1  N  N  N  23.118  -25.904  29.228   5.995   1.020  -0.134  G1P  1  HOP3  polymer  1  39  
M1F  H1      H1   H  0  1  N  N  N  24.623  -26.205  37.417  -1.921   1.982  -1.189  GLC  2  H1    polymer  1  40  
M1F  H2      H2   H  0  1  N  N  N  23.078  -26.134  39.114  -4.063   2.325  -0.016  GLC  2  H2    polymer  1  41  
M1F  H3      H4   H  0  1  N  N  N  21.456  -23.997  37.690  -2.980   0.280   1.979  GLC  2  H3    polymer  1  42  
M1F  H4      H6   H  0  1  N  N  N  23.386  -23.775  40.052  -5.330   0.116   0.033  GLC  2  H4    polymer  1  43  
M1F  H5      H8   H  0  1  N  N  N  23.416  -22.688  37.200  -2.651  -1.351   0.056  GLC  2  H5    polymer  1  44  
M1F  H6      H10  H  0  1  N  N  N  24.392  -21.005  38.606  -4.941  -1.391  -1.960  GLC  2  H61   polymer  1  45  
M1F  H6A     H9   H  0  1  N  N  N  25.756  -21.951  37.919  -4.631  -2.667  -0.759  GLC  2  H62   polymer  1  46  
M1F  HO2     H3   H  0  1  N  N  N  21.110  -26.731  37.997  -2.154   3.521   0.782  GLC  2  HO2   polymer  1  47  
M1F  HO3     H5   H  0  1  N  N  N  20.408  -24.119  39.787  -4.381   1.986   2.899  GLC  2  HO3   polymer  1  48  
M1F  HO4     H7   H  0  1  N  N  N  22.844  -21.539  39.856  -5.576  -1.124   2.062  GLC  2  HO4   polymer  1  49  
M1F  HO6     H11  H  0  1  N  N  N  25.876  -21.755  40.235  -3.580  -3.140  -2.852  GLC  2  HO6   polymer  1  50  
#   #
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
M1F  P      OP3     DOUB  N  N   1  
M1F  P      OP1     SING  N  N   2  
M1F  P      "O1'"   SING  N  N   3  
M1F  P      OP2     SING  N  N   4  
M1F  C1     O1      SING  N  N   5  
M1F  C1     C2      SING  N  N   6  
M1F  C1     O5      SING  N  N   7  
M1F  O1     "C4'"   SING  N  N   8  
M1F  C2     O2      SING  N  N   9  
M1F  C2     C3      SING  N  N  10  
M1F  C3     O3      SING  N  N  11  
M1F  C3     C4      SING  N  N  12  
M1F  C4     O4      SING  N  N  13  
M1F  C4     C5      SING  N  N  14  
M1F  C5     O5      SING  N  N  15  
M1F  C5     C6      SING  N  N  16  
M1F  C6     O6      SING  N  N  17  
M1F  "C1'"  "C2'"   SING  N  N  18  
M1F  "C1'"  "O1'"   SING  N  N  19  
M1F  "C1'"  "O5'"   SING  N  N  20  
M1F  "C2'"  "O2'"   SING  N  N  21  
M1F  "C2'"  "C3'"   SING  N  N  22  
M1F  "C3'"  "O3'"   SING  N  N  23  
M1F  "C3'"  "C4'"   SING  N  N  24  
M1F  "C4'"  "C5'"   SING  N  N  25  
M1F  "C5'"  "O5'"   SING  N  N  26  
M1F  "C5'"  "C6'"   SING  N  N  27  
M1F  "C6'"  "O6'"   SING  N  N  28  
M1F  C1     H1      SING  N  N  29  
M1F  C2     H2      SING  N  N  30  
M1F  O2     HO2     SING  N  N  31  
M1F  C3     H3      SING  N  N  32  
M1F  O3     HO3     SING  N  N  33  
M1F  C4     H4      SING  N  N  34  
M1F  O4     HO4     SING  N  N  35  
M1F  C5     H5      SING  N  N  36  
M1F  C6     H6A     SING  N  N  37  
M1F  C6     H6      SING  N  N  38  
M1F  O6     HO6     SING  N  N  39  
M1F  "C1'"  "H1'"   SING  N  N  40  
M1F  "C2'"  "H2'"   SING  N  N  41  
M1F  "O2'"  "HO2'"  SING  N  N  42  
M1F  "C3'"  "H3'"   SING  N  N  43  
M1F  "O3'"  "HO3'"  SING  N  N  44  
M1F  "C4'"  "H4'"   SING  N  N  45  
M1F  "C5'"  "H5'"   SING  N  N  46  
M1F  "C6'"  "H6'"   SING  N  N  47  
M1F  "C6'"  "H6'A"  SING  N  N  48  
M1F  "O6'"  "HO6'"  SING  N  N  49  
M1F  OP1    HOP1    SING  N  N  50  
M1F  OP2    HOP2    SING  N  N  51  
#   #
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
M1F  SMILES            ACDLabs               12.01  "O=P(O)(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)O"  
M1F  InChI             InChI                 1.03   "InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1"  
M1F  InChIKey          InChI                 1.03   VRKQBSISJQUWFI-QUYVBRFLSA-N  
M1F  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O"  
M1F  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O"  
M1F  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "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)OP(=O)(O)O)CO)O)O)O)O"  
M1F  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(O)O)CO)O)O)O)O"  
#   #
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
M1F  "SYSTEMATIC NAME"  ACDLabs               12.01  4-O-alpha-D-glucopyranosyl-1-O-phosphono-alpha-D-glucopyranose  
M1F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl] dihydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
M1F  "Create component"    2014-01-21  EBI   
M1F  "Initial release"     2014-05-21  RCSB  
M1F  "Other modification"  2020-07-03  RCSB  
M1F  "Obsolete component"  2020-07-17  RCSB  
##
