data_M13
# 
_chem_comp.id                                    M13 
_chem_comp.name                                  "METHYL 3-O-ALPHA-D-MANNOPYRANOSYL-BETA-D-ALTROPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H24 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MANNOPYRANOSYL-ALPHA1-3 METHYLLMANNOPYRANOSIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     M13 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
M13 O10  O10  O 0 1 N N N 46.275 -59.275 8.923 -1.648 -1.629 -3.287 O10  M13 1  
M13 C12  C12  C 0 1 N N N 46.902 -58.109 8.392 -1.336 -0.708 -2.257 C12  M13 2  
M13 C11  C11  C 0 1 N N N 46.028 -57.544 7.271 -1.280 -1.461 -0.932 C11  M13 3  
M13 O11  O11  O 0 1 N N N 44.674 -58.008 7.387 -0.279 -2.477 -1.058 O11  M13 4  
M13 C7   C7   C 0 1 N N N 43.931 -57.494 6.284 -0.187 -3.308 0.100  C7   M13 5  
M13 O7   O7   O 0 1 N N N 42.946 -58.378 5.776 0.779  -4.338 -0.097 O7   M13 6  
M13 CM   CM   C 0 1 N N N 43.349 -58.783 4.481 0.458  -5.142 -1.223 CM   M13 7  
M13 C10  C10  C 0 1 N N N 46.050 -56.020 7.379 -0.934 -0.526 0.235  C10  M13 8  
M13 O9   O9   O 0 1 N N N 47.129 -55.514 6.597 -1.954 0.452  0.398  O9   M13 9  
M13 C9   C9   C 0 1 N N N 44.663 -55.320 7.187 -0.732 -1.305 1.543  C9   M13 10 
M13 C8   C8   C 0 1 N N N 43.440 -56.105 6.699 0.221  -2.482 1.326  C8   M13 11 
M13 O8   O8   O 0 1 N N N 42.520 -56.094 7.817 1.541  -1.979 1.113  O8   M13 12 
M13 O1   O1   O 0 1 N N N 44.643 -53.969 6.727 -1.979 -1.783 2.045  O1   M13 13 
M13 C1   C1   C 0 1 N N N 44.866 -53.346 5.470 -1.983 -1.832 3.468  C1   M13 14 
M13 O6   O6   O 0 1 N N N 43.675 -53.295 4.633 -2.375 -0.586 4.056  O6   M13 15 
M13 C2   C2   C 0 1 N N N 45.210 -51.958 6.015 -2.894 -2.962 3.943  C2   M13 16 
M13 O2   O2   O 0 1 N N N 45.610 -51.083 4.988 -2.672 -3.139 5.343  O2   M13 17 
M13 C3   C3   C 0 1 N N N 44.000 -51.329 6.756 -4.364 -2.628 3.686  C3   M13 18 
M13 O3   O3   O 0 1 N N N 44.353 -50.029 7.325 -5.176 -3.640 4.276  O3   M13 19 
M13 C4   C4   C 0 1 N N N 42.725 -51.365 5.890 -4.718 -1.256 4.264  C4   M13 20 
M13 O4   O4   O 0 1 N N N 41.580 -51.164 6.690 -6.029 -0.886 3.845  O4   M13 21 
M13 C5   C5   C 0 1 N N N 42.495 -52.743 5.266 -3.722 -0.202 3.766  C5   M13 22 
M13 C6   C6   C 0 1 N N N 41.325 -52.728 4.295 -3.961 1.151  4.430  C6   M13 23 
M13 O5   O5   O 0 1 N N N 41.754 -52.164 3.046 -3.004 2.070  3.936  O5   M13 24 
M13 HO10 HO10 H 0 0 N N N 46.136 -59.905 8.226 -1.340 -2.503 -2.990 HO10 M13 25 
M13 H121 1H12 H 0 0 N N N 47.018 -57.357 9.186 -0.370 -0.248 -2.466 H121 M13 26 
M13 H122 2H12 H 0 0 N N N 47.895 -58.368 7.996 -2.108 0.061  -2.216 H122 M13 27 
M13 H11  H11  H 0 1 N N N 46.420 -57.879 6.299 -2.259 -1.931 -0.778 H11  M13 28 
M13 H7   H7   H 0 1 N N N 44.571 -57.395 5.395 -1.153 -3.799 0.263  H7   M13 29 
M13 HM1  1HM  H 0 1 N N N 43.454 -57.898 3.836 0.305  -6.175 -0.901 HM1  M13 30 
M13 HM2  2HM  H 0 1 N N N 44.314 -59.306 4.545 1.271  -5.092 -1.951 HM2  M13 31 
M13 HM3  3HM  H 0 1 N N N 42.592 -59.459 4.056 -0.460 -4.765 -1.679 HM3  M13 32 
M13 H10  H10  H 0 1 N N N 46.252 -55.745 8.425 -0.002 0.003  0.003  H10  M13 33 
M13 HO9  HO9  H 0 1 N N N 46.844 -55.401 5.698 -1.823 1.110  -0.303 HO9  M13 34 
M13 H9   H9   H 0 1 N N N 44.507 -55.293 8.276 -0.333 -0.622 2.301  H9   M13 35 
M13 H8   H8   H 0 1 N N N 42.923 -55.690 5.822 0.258  -3.129 2.210  H8   M13 36 
M13 HO8  HO8  H 0 1 N N N 43.010 -56.092 8.631 2.062  -2.717 0.763  HO8  M13 37 
M13 H1   H1   H 0 1 N N N 45.601 -53.839 4.817 -0.955 -2.019 3.794  H1   M13 38 
M13 H2   H2   H 0 1 N N N 46.043 -52.097 6.719 -2.640 -3.908 3.453  H2   M13 39 
M13 HO2  HO2  H 0 1 N N N 45.700 -50.204 5.337 -3.387 -3.708 5.664  HO2  M13 40 
M13 H3   H3   H 0 1 N N N 43.740 -51.947 7.628 -4.576 -2.643 2.610  H3   M13 41 
M13 HO3  HO3  H 0 1 N N N 44.430 -50.106 8.269 -5.474 -3.292 5.131  HO3  M13 42 
M13 H4   H4   H 0 1 N N N 42.868 -50.586 5.126 -4.725 -1.303 5.359  H4   M13 43 
M13 HO4  HO4  H 0 1 N N N 41.836 -51.119 7.604 -6.479 -0.531 4.627  HO4  M13 44 
M13 H5   H5   H 0 1 N N N 42.249 -53.409 6.106 -3.830 -0.053 2.685  H5   M13 45 
M13 H61  1H6  H 0 1 N N N 40.969 -53.756 4.132 -3.849 1.060  5.510  H61  M13 46 
M13 H62  2H6  H 0 1 N N N 40.507 -52.122 4.712 -4.962 1.510  4.192  H62  M13 47 
M13 HO5  HO5  H 0 1 N N N 41.849 -51.223 3.139 -2.955 2.802  4.574  HO5  M13 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 
M13 O10 C12  SING N N 1  
M13 O10 HO10 SING N N 2  
M13 C12 C11  SING N N 3  
M13 C12 H121 SING N N 4  
M13 C12 H122 SING N N 5  
M13 C11 C10  SING N N 6  
M13 C11 O11  SING N N 7  
M13 C11 H11  SING N N 8  
M13 O11 C7   SING N N 9  
M13 C7  O7   SING N N 10 
M13 C7  C8   SING N N 11 
M13 C7  H7   SING N N 12 
M13 O7  CM   SING N N 13 
M13 CM  HM1  SING N N 14 
M13 CM  HM2  SING N N 15 
M13 CM  HM3  SING N N 16 
M13 C10 O9   SING N N 17 
M13 C10 C9   SING N N 18 
M13 C10 H10  SING N N 19 
M13 O9  HO9  SING N N 20 
M13 C9  C8   SING N N 21 
M13 C9  O1   SING N N 22 
M13 C9  H9   SING N N 23 
M13 C8  O8   SING N N 24 
M13 C8  H8   SING N N 25 
M13 O8  HO8  SING N N 26 
M13 O1  C1   SING N N 27 
M13 C1  O6   SING N N 28 
M13 C1  C2   SING N N 29 
M13 C1  H1   SING N N 30 
M13 O6  C5   SING N N 31 
M13 C2  O2   SING N N 32 
M13 C2  C3   SING N N 33 
M13 C2  H2   SING N N 34 
M13 O2  HO2  SING N N 35 
M13 C3  C4   SING N N 36 
M13 C3  O3   SING N N 37 
M13 C3  H3   SING N N 38 
M13 O3  HO3  SING N N 39 
M13 C4  C5   SING N N 40 
M13 C4  O4   SING N N 41 
M13 C4  H4   SING N N 42 
M13 O4  HO4  SING N N 43 
M13 C5  C6   SING N N 44 
M13 C5  H5   SING N N 45 
M13 C6  O5   SING N N 46 
M13 C6  H61  SING N N 47 
M13 C6  H62  SING N N 48 
M13 O5  HO5  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 
M13 SMILES           ACDLabs              10.04 O(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO                                                                                                        
M13 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 
M13 InChIKey         InChI                1.02b WOKXHOIRHHAHDA-ZAGPXQNEBJ                                                                                                                         
M13 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                                                            
M13 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                                                                            
M13 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                                                          
M13 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 
M13 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 3-O-alpha-D-mannopyranosyl-beta-D-altropyranoside"                                                                      
M13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
