data_MAL
# 
_chem_comp.id                                    MAL 
_chem_comp.name                                  MALTOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H22 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                    2008-12-05 
_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                        342.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAL 
_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        1CDG 
_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 
MAL C1     C1     C 0 1 N N R 81.311 64.743 44.718 -1.073 0.660  -0.930 C1     MAL 1  
MAL C2     C2     C 0 1 N N R 80.663 63.558 45.404 -1.933 0.052  -2.040 C2     MAL 2  
MAL C3     C3     C 0 1 N N S 81.196 62.294 44.790 -1.054 -0.843 -2.919 C3     MAL 3  
MAL C4     C4     C 0 1 N N S 80.875 62.325 43.308 0.149  -0.025 -3.401 C4     MAL 4  
MAL C5     C5     C 0 1 N N R 81.563 63.523 42.667 0.853  0.587  -2.188 C5     MAL 5  
MAL C6     C6     C 0 1 N N N 81.272 63.693 41.201 2.077  1.377  -2.656 C6     MAL 6  
MAL O1     O1     O 0 1 N N N 82.692 64.672 44.960 -0.486 -0.387 -0.157 O1     MAL 7  
MAL O2     O2     O 0 1 N N N 80.947 63.536 46.797 -2.982 -0.726 -1.460 O2     MAL 8  
MAL O3     O3     O 0 1 N N N 80.579 61.152 45.377 -1.808 -1.300 -4.044 O3     MAL 9  
MAL O4     O4     O 0 1 N N N 81.341 61.150 42.662 1.058  -0.878 -4.100 O4     MAL 10 
MAL O5     O5     O 0 1 N N N 81.158 64.738 43.307 -0.041 1.461  -1.503 O5     MAL 11 
MAL O6     O6     O 0 1 N N N 82.152 64.632 40.565 2.736  1.948  -1.524 O6     MAL 12 
MAL "C1'"  "C1'"  C 0 1 N N S 85.401 67.461 46.516 0.443  -0.149 3.847  "C1'"  MAL 13 
MAL "C2'"  "C2'"  C 0 1 N N R 84.451 66.768 47.473 -0.711 0.753  3.408  "C2'"  MAL 14 
MAL "C3'"  "C3'"  C 0 1 N N R 83.778 65.530 46.915 -1.231 0.273  2.048  "C3'"  MAL 15 
MAL "C4'"  "C4'"  C 0 1 N N S 83.274 65.860 45.520 -0.052 0.198  1.071  "C4'"  MAL 16 
MAL "C5'"  "C5'"  C 0 1 N N R 84.405 66.327 44.607 1.053  -0.661 1.686  "C5'"  MAL 17 
MAL "C6'"  "C6'"  C 0 1 N N N 83.853 66.702 43.252 2.222  -0.767 0.704  "C6'"  MAL 18 
MAL "O1'"  "O1'"  O 0 1 N Y N 86.727 67.092 46.655 -0.015 -1.500 3.930  "O1'"  MAL 19 
MAL "O2'"  "O2'"  O 0 1 N N N 85.012 66.548 48.777 -1.763 0.690  4.372  "O2'"  MAL 20 
MAL "O3'"  "O3'"  O 0 1 N N N 82.747 65.047 47.780 -2.207 1.192  1.553  "O3'"  MAL 21 
MAL "O5'"  "O5'"  O 0 1 N N N 84.978 67.522 45.148 1.507  -0.068 2.901  "O5'"  MAL 22 
MAL "O6'"  "O6'"  O 0 1 N N N 84.455 65.875 42.245 3.231  -1.616 1.255  "O6'"  MAL 23 
MAL H1     H1     H 0 1 N N N 80.820 65.659 45.122 -1.697 1.280  -0.286 H1     MAL 24 
MAL H2     H2     H 0 1 N N N 79.559 63.641 45.271 -2.364 0.849  -2.646 H2     MAL 25 
MAL H3     H3     H 0 1 N N N 82.295 62.228 44.962 -0.707 -1.698 -2.339 H3     MAL 26 
MAL H4     H4     H 0 1 N N N 79.767 62.393 43.195 -0.191 0.767  -4.066 H4     MAL 27 
MAL H5     H5     H 0 1 N N N 82.651 63.317 42.792 1.170  -0.207 -1.513 H5     MAL 28 
MAL H61    1H6    H 0 1 N N N 81.287 62.710 40.674 1.760  2.172  -3.331 H61    MAL 29 
MAL H62    2H6    H 0 1 N N N 80.204 63.970 41.035 2.762  0.710  -3.178 H62    MAL 30 
MAL HO2    HO2    H 0 1 N N N 80.540 62.792 47.227 -3.505 -0.125 -0.911 HO2    MAL 31 
MAL HO3    HO3    H 0 1 N N N 80.915 60.353 44.988 -2.559 -1.797 -3.693 HO3    MAL 32 
MAL HO4    HO4    H 0 1 N N N 81.139 61.169 41.733 0.573  -1.248 -4.850 HO4    MAL 33 
MAL HO6    HO6    H 0 1 N N N 81.968 64.739 39.639 3.500  2.436  -1.862 HO6    MAL 34 
MAL "H1'"  "H1'"  H 0 1 N N N 85.343 68.519 46.862 0.802  0.171  4.825  "H1'"  MAL 35 
MAL "H2'"  "H2'"  H 0 1 N N N 83.626 67.506 47.604 -0.357 1.781  3.321  "H2'"  MAL 36 
MAL "H3'"  "H3'"  H 0 1 N N N 84.510 64.692 46.848 -1.680 -0.713 2.156  "H3'"  MAL 37 
MAL "H4'"  "H4'"  H 0 1 N N N 82.528 66.685 45.598 0.328  1.202  0.882  "H4'"  MAL 38 
MAL "H5'"  "H5'"  H 0 1 N N N 85.152 65.504 44.523 0.662  -1.657 1.893  "H5'"  MAL 39 
MAL "H6'1" "1H6'" H 0 0 N N N 82.739 66.657 43.223 1.869  -1.187 -0.236 "H6'1" MAL 40 
MAL "H6'2" "2H6'" H 0 0 N N N 83.974 67.788 43.033 2.639  0.223  0.527  "H6'2" MAL 41 
MAL "HO1'" "'HO1" H 0 0 N N N 87.322 67.526 46.055 0.740  -2.035 4.209  "HO1'" MAL 42 
MAL "HO2'" "'HO2" H 0 0 N N N 84.416 66.113 49.376 -1.394 0.999  5.210  "HO2'" MAL 43 
MAL "HO3'" "'HO3" H 0 0 N N N 82.325 64.271 47.430 -2.928 1.208  2.197  "HO3'" MAL 44 
MAL "HO6'" "'HO6" H 0 0 N N N 84.107 66.110 41.392 3.948  -1.656 0.607  "HO6'" MAL 45 
# 
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 
MAL C1    C2     SING N N 1  
MAL C1    O1     SING N N 2  
MAL C1    O5     SING N N 3  
MAL C1    H1     SING N N 4  
MAL C2    C3     SING N N 5  
MAL C2    O2     SING N N 6  
MAL C2    H2     SING N N 7  
MAL C3    C4     SING N N 8  
MAL C3    O3     SING N N 9  
MAL C3    H3     SING N N 10 
MAL C4    C5     SING N N 11 
MAL C4    O4     SING N N 12 
MAL C4    H4     SING N N 13 
MAL C5    C6     SING N N 14 
MAL C5    O5     SING N N 15 
MAL C5    H5     SING N N 16 
MAL C6    O6     SING N N 17 
MAL C6    H61    SING N N 18 
MAL C6    H62    SING N N 19 
MAL O1    "C4'"  SING N N 20 
MAL O2    HO2    SING N N 21 
MAL O3    HO3    SING N N 22 
MAL O4    HO4    SING N N 23 
MAL O6    HO6    SING N N 24 
MAL "C1'" "C2'"  SING N N 25 
MAL "C1'" "O1'"  SING N N 26 
MAL "C1'" "O5'"  SING N N 27 
MAL "C1'" "H1'"  SING N N 28 
MAL "C2'" "C3'"  SING N N 29 
MAL "C2'" "O2'"  SING N N 30 
MAL "C2'" "H2'"  SING N N 31 
MAL "C3'" "C4'"  SING N N 32 
MAL "C3'" "O3'"  SING N N 33 
MAL "C3'" "H3'"  SING N N 34 
MAL "C4'" "C5'"  SING N N 35 
MAL "C4'" "H4'"  SING N N 36 
MAL "C5'" "C6'"  SING N N 37 
MAL "C5'" "O5'"  SING N N 38 
MAL "C5'" "H5'"  SING N N 39 
MAL "C6'" "O6'"  SING N N 40 
MAL "C6'" "H6'1" SING N N 41 
MAL "C6'" "H6'2" SING N N 42 
MAL "O1'" "HO1'" SING N N 43 
MAL "O2'" "HO2'" SING N N 44 
MAL "O3'" "HO3'" SING N N 45 
MAL "O6'" "HO6'" SING N N 46 
# 
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 
MAL SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                
MAL InChI            InChI                1.02b InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 
MAL InChIKey         InChI                1.02b GUBGYTABKSRVRQ-ASMJPISFBF                                                                                                                
MAL 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](O)[C@@H](O)[C@@H]1O                                                     
MAL SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                    
MAL 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)O)O)O)O                                                 
MAL SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)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 
MAL "SYSTEMATIC NAME" ACDLabs              10.04 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose                                                                         
MAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 
# 
