data_MTL
# 
_chem_comp.id                                    MTL 
_chem_comp.name                                  D-MANNITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-10 
_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                        182.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTL 
_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        1M2W 
_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 
MTL O1  O1  O 0 1 N N N 69.525 74.921 44.219 -0.080 0.000  4.306  O1  MTL 1  
MTL C1  C1  C 0 1 N N N 69.274 74.877 42.800 0.660  0.000  3.084  C1  MTL 2  
MTL C2  C2  C 0 1 N N R 68.848 76.281 42.374 -0.308 0.000  1.900  C2  MTL 3  
MTL O2  O2  O 0 1 N N N 69.886 77.260 42.659 -1.131 1.166  1.958  O2  MTL 4  
MTL C3  C3  C 0 1 N N R 68.454 76.299 40.893 0.484  0.000  0.591  C3  MTL 5  
MTL O3  O3  O 0 1 N N N 67.202 75.563 40.766 1.307  -1.166 0.533  O3  MTL 6  
MTL C4  C4  C 0 1 N N R 68.251 77.757 40.409 -0.484 0.000  -0.591 C4  MTL 7  
MTL O4  O4  O 0 1 N N N 67.010 78.272 40.903 -1.307 -1.166 -0.533 O4  MTL 8  
MTL C5  C5  C 0 1 N N R 68.222 77.795 38.880 0.308  0.000  -1.900 C5  MTL 9  
MTL O5  O5  O 0 1 N N N 69.496 77.423 38.357 1.131  1.166  -1.958 O5  MTL 10 
MTL C6  C6  C 0 1 N N N 67.834 79.228 38.352 -0.660 0.000  -3.084 C6  MTL 11 
MTL O6  O6  O 0 1 N N N 68.069 79.254 36.946 0.080  0.000  -4.306 O6  MTL 12 
MTL HO1 HO1 H 0 1 N N N 69.789 74.048 44.483 0.566  0.000  5.025  HO1 MTL 13 
MTL H11 1H1 H 0 1 N N N 70.139 74.486 42.215 1.288  0.890  3.039  H11 MTL 14 
MTL H12 2H1 H 0 1 N N N 68.538 74.090 42.510 1.288  -0.890 3.039  H12 MTL 15 
MTL H2  H2  H 0 1 N N N 67.952 76.566 42.973 -0.936 -0.890 1.944  H2  MTL 16 
MTL HO2 HO2 H 0 1 N N N 69.621 78.133 42.394 -0.538 1.929  1.916  HO2 MTL 17 
MTL H3  H3  H 0 1 N N N 69.255 75.834 40.272 1.112  0.890  0.547  H3  MTL 18 
MTL HO3 HO3 H 0 1 N N N 66.957 75.574 39.848 0.714  -1.929 0.575  HO3 MTL 19 
MTL H4  H4  H 0 1 N N N 69.094 78.378 40.791 -1.112 0.890  -0.547 H4  MTL 20 
MTL HO4 HO4 H 0 1 N N N 66.885 79.165 40.606 -0.714 -1.929 -0.575 HO4 MTL 21 
MTL H5  H5  H 0 1 N N N 67.448 77.070 38.534 0.936  -0.890 -1.944 H5  MTL 22 
MTL HO5 HO5 H 0 1 N N N 69.478 77.446 37.407 0.538  1.929  -1.916 HO5 MTL 23 
MTL H61 1H6 H 0 1 N N N 66.792 79.520 38.621 -1.288 -0.890 -3.039 H61 MTL 24 
MTL H62 2H6 H 0 1 N N N 68.363 80.046 38.894 -1.288 0.890  -3.039 H62 MTL 25 
MTL HO6 HO6 H 0 1 N N N 67.835 80.118 36.627 -0.566 0.000  -5.025 HO6 MTL 26 
# 
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 
MTL O1 C1  SING N N 1  
MTL O1 HO1 SING N N 2  
MTL C1 C2  SING N N 3  
MTL C1 H11 SING N N 4  
MTL C1 H12 SING N N 5  
MTL C2 O2  SING N N 6  
MTL C2 C3  SING N N 7  
MTL C2 H2  SING N N 8  
MTL O2 HO2 SING N N 9  
MTL C3 O3  SING N N 10 
MTL C3 C4  SING N N 11 
MTL C3 H3  SING N N 12 
MTL O3 HO3 SING N N 13 
MTL C4 O4  SING N N 14 
MTL C4 C5  SING N N 15 
MTL C4 H4  SING N N 16 
MTL O4 HO4 SING N N 17 
MTL C5 O5  SING N N 18 
MTL C5 C6  SING N N 19 
MTL C5 H5  SING N N 20 
MTL O5 HO5 SING N N 21 
MTL C6 O6  SING N N 22 
MTL C6 H61 SING N N 23 
MTL C6 H62 SING N N 24 
MTL O6 HO6 SING N N 25 
# 
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 
MTL SMILES           ACDLabs              10.04 OC(C(O)CO)C(O)C(O)CO                                                        
MTL InChI            InChI                1.02b InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 
MTL InChIKey         InChI                1.02b FBPFZTCFMRRESA-KVTDHHQDBH                                                   
MTL SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO                                      
MTL SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)[CH](O)CO                                            
MTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O                                    
MTL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(CO)O)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 
MTL "SYSTEMATIC NAME" ACDLabs              10.04 D-mannitol                             
MTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol 
# 
