data_MDM
# 
_chem_comp.id                                    MDM 
_chem_comp.name                                  METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C13 H24 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        356.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MDM 
_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        1NIV 
_chem_comp.pdbx_subcomponent_list                ? 
_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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MDM C1     C1     C 0 1 N N R 134.518 28.426 103.704 -0.927 0.654  -1.289 C1     MDM 1  
MDM C2     C2     C 0 1 N N S 133.379 28.769 104.662 -1.765 0.308  -2.523 C2     MDM 2  
MDM C3     C3     C 0 1 N N S 132.168 27.909 104.294 -0.994 -0.695 -3.386 C3     MDM 3  
MDM C4     C4     C 0 1 N N S 131.790 28.136 102.823 0.395  -0.122 -3.681 C4     MDM 4  
MDM C5     C5     C 0 1 N N R 133.002 27.908 101.921 1.070  0.255  -2.361 C5     MDM 5  
MDM C6     C6     C 0 1 N N N 132.753 28.275 100.471 2.472  0.798  -2.645 C6     MDM 6  
MDM O2     O2     O 0 1 N N N 133.050 30.148 104.548 -2.016 1.494  -3.280 O2     MDM 7  
MDM O3     O3     O 0 1 N N N 131.064 28.228 105.133 -1.694 -0.915 -4.612 O3     MDM 8  
MDM O4     O4     O 0 1 N N N 130.752 27.240 102.451 1.184  -1.102 -4.358 O4     MDM 9  
MDM O5     O5     O 0 1 N N N 134.114 28.704 102.372 0.301  1.254  -1.694 O5     MDM 10 
MDM O6     O6     O 0 1 N N N 133.878 27.954 99.662  3.151  1.032  -1.410 O6     MDM 11 
MDM "C1'"  "C1'"  C 0 1 N N S 136.452 24.498 101.654 1.368  -0.734 2.603  "C1'"  MDM 12 
MDM "C2'"  "C2'"  C 0 1 N N S 135.381 25.123 102.530 0.954  -1.088 1.173  "C2'"  MDM 13 
MDM "C3'"  "C3'"  C 0 1 N N S 135.804 26.533 102.936 -0.152 -0.130 0.721  "C3'"  MDM 14 
MDM "C4'"  "C4'"  C 0 1 N N R 137.181 26.509 103.587 -1.283 -0.167 1.755  "C4'"  MDM 15 
MDM "C5'"  "C5'"  C 0 1 N N R 138.180 25.774 102.697 -0.701 0.116  3.142  "C5'"  MDM 16 
MDM "C6'"  "C6'"  C 0 1 N N N 139.535 25.585 103.340 -1.829 0.114  4.176  "C6'"  MDM 17 
MDM "C7'"  "C7'"  C 0 1 N N N 137.698 24.871 99.615  2.197  0.887  3.998  "C7'"  MDM 18 
MDM "O1'"  "O1'"  O 0 1 N N N 136.630 25.262 100.505 1.824  0.619  2.645  "O1'"  MDM 19 
MDM "O2'"  "O2'"  O 0 1 N N N 135.207 24.328 103.689 0.470  -2.432 1.132  "O2'"  MDM 20 
MDM "O3'"  "O3'"  O 0 1 N N N 134.852 27.075 103.868 -0.654 -0.538 -0.552 "O3'"  MDM 21 
MDM "O4'"  "O4'"  O 0 1 N N N 137.625 27.842 103.792 -2.259 0.825  1.434  "O4'"  MDM 22 
MDM "O5'"  "O5'"  O 0 1 N N N 137.690 24.458 102.368 0.253  -0.887 3.480  "O5'"  MDM 23 
MDM "O6'"  "O6'"  O 0 1 N N N 140.371 24.784 102.521 -1.288 0.386  5.470  "O6'"  MDM 24 
MDM H1     H1     H 0 1 N N N 135.419 29.044 103.924 -1.481 1.350  -0.660 H1     MDM 25 
MDM H2     H2     H 0 1 N N N 133.686 28.565 105.714 -2.711 -0.131 -2.209 H2     MDM 26 
MDM H3     H3     H 0 1 N N N 132.433 26.835 104.440 -0.894 -1.638 -2.848 H3     MDM 27 
MDM H4     H4     H 0 1 N N N 131.439 29.187 102.703 0.298  0.764  -4.308 H4     MDM 28 
MDM H5     H5     H 0 1 N N N 133.216 26.815 101.982 1.145  -0.627 -1.727 H5     MDM 29 
MDM H61    1H6    H 0 1 N N N 131.819 27.804 100.082 3.030  0.072  -3.235 H61    MDM 30 
MDM H62    2H6    H 0 1 N N N 132.461 29.345 100.362 2.394  1.734  -3.199 H62    MDM 31 
MDM HO2    HO2    H 0 1 N N N 132.341 30.361 105.143 -2.501 2.097  -2.701 HO2    MDM 32 
MDM HO3    HO3    H 0 1 N N N 130.312 27.694 104.904 -2.560 -1.275 -4.379 HO3    MDM 33 
MDM HO4    HO4    H 0 1 N N N 130.518 27.380 101.541 0.724  -1.311 -5.183 HO4    MDM 34 
MDM HO6    HO6    H 0 1 N N N 133.722 28.183 98.753  4.028  1.372  -1.633 HO6    MDM 35 
MDM "H1'"  "H1'"  H 0 1 N N N 136.132 23.466 101.376 2.173  -1.397 2.922  "H1'"  MDM 36 
MDM "H2'"  "H2'"  H 0 1 N N N 134.421 25.178 101.964 1.814  -0.989 0.511  "H2'"  MDM 37 
MDM "H3'"  "H3'"  H 0 1 N N N 135.843 27.168 102.020 0.245  0.881  0.651  "H3'"  MDM 38 
MDM "H4'"  "H4'"  H 0 1 N N N 137.109 25.975 104.563 -1.750 -1.152 1.750  "H4'"  MDM 39 
MDM "H5'"  "H5'"  H 0 1 N N N 138.293 26.417 101.793 -0.215 1.092  3.138  "H5'"  MDM 40 
MDM "H6'1" "1H6'" H 0 0 N N N 140.013 26.560 103.590 -2.559 0.881  3.918  "H6'1" MDM 41 
MDM "H6'2" "2H6'" H 0 0 N N N 139.448 25.171 104.371 -2.314 -0.862 4.182  "H6'2" MDM 42 
MDM "H7'1" "1H7'" H 0 0 N N N 137.840 25.483 98.694  2.553  1.914  4.080  "H7'1" MDM 43 
MDM "H7'2" "2H7'" H 0 0 N N N 138.656 24.824 100.182 1.333  0.749  4.648  "H7'2" MDM 44 
MDM "H7'3" "3H7'" H 0 0 N N N 137.573 23.799 99.333  2.991  0.202  4.299  "H7'3" MDM 45 
MDM "HO2'" "'HO2" H 0 0 N N N 134.536 24.719 104.237 1.196  -2.999 1.423  "HO2'" MDM 46 
MDM "HO4'" "'HO4" H 0 0 N N N 138.483 27.827 104.198 -2.947 0.770  2.112  "HO4'" MDM 47 
MDM "HO6'" "'HO6" H 0 0 N N N 141.222 24.665 102.925 -2.030 0.375  6.091  "HO6'" MDM 48 
# 
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 
MDM C1    C2     SING N N 1  
MDM C1    O5     SING N N 2  
MDM C1    "O3'"  SING N N 3  
MDM C1    H1     SING N N 4  
MDM C2    C3     SING N N 5  
MDM C2    O2     SING N N 6  
MDM C2    H2     SING N N 7  
MDM C3    C4     SING N N 8  
MDM C3    O3     SING N N 9  
MDM C3    H3     SING N N 10 
MDM C4    C5     SING N N 11 
MDM C4    O4     SING N N 12 
MDM C4    H4     SING N N 13 
MDM C5    C6     SING N N 14 
MDM C5    O5     SING N N 15 
MDM C5    H5     SING N N 16 
MDM C6    O6     SING N N 17 
MDM C6    H61    SING N N 18 
MDM C6    H62    SING N N 19 
MDM O2    HO2    SING N N 20 
MDM O3    HO3    SING N N 21 
MDM O4    HO4    SING N N 22 
MDM O6    HO6    SING N N 23 
MDM "C1'" "C2'"  SING N N 24 
MDM "C1'" "O1'"  SING N N 25 
MDM "C1'" "O5'"  SING N N 26 
MDM "C1'" "H1'"  SING N N 27 
MDM "C2'" "C3'"  SING N N 28 
MDM "C2'" "O2'"  SING N N 29 
MDM "C2'" "H2'"  SING N N 30 
MDM "C3'" "C4'"  SING N N 31 
MDM "C3'" "O3'"  SING N N 32 
MDM "C3'" "H3'"  SING N N 33 
MDM "C4'" "C5'"  SING N N 34 
MDM "C4'" "O4'"  SING N N 35 
MDM "C4'" "H4'"  SING N N 36 
MDM "C5'" "C6'"  SING N N 37 
MDM "C5'" "O5'"  SING N N 38 
MDM "C5'" "H5'"  SING N N 39 
MDM "C6'" "O6'"  SING N N 40 
MDM "C6'" "H6'1" SING N N 41 
MDM "C6'" "H6'2" SING N N 42 
MDM "C7'" "O1'"  SING N N 43 
MDM "C7'" "H7'1" SING N N 44 
MDM "C7'" "H7'2" SING N N 45 
MDM "C7'" "H7'3" SING N N 46 
MDM "O2'" "HO2'" SING N N 47 
MDM "O4'" "HO4'" SING N N 48 
MDM "O6'" "HO6'" SING N N 49 
# 
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 
MDM SMILES           ACDLabs              10.04 O(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO                                                                                                        
MDM InChI            InChI                1.02b InChI=1/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1 
MDM InChIKey         InChI                1.02b WOKXHOIRHHAHDA-ZEEOCKJEBJ                                                                                                                         
MDM SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O                                                              
MDM SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O                                                                            
MDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O                                                          
MDM SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)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 
MDM "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranoside"                                                                     
MDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
