data_MRY
# 
_chem_comp.id                                    MRY 
_chem_comp.name                                  MESO-ERYTHRITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-26 
_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                        122.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MRY 
_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        1T7L 
_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 
MRY OAB  OAB  O 0 1 N N N 138.568 62.243 10.575 0.134  -0.189 3.055  OAB  MRY 1  
MRY CAA  CAA  C 0 1 N N N 137.456 62.727 9.818  0.593  0.322  1.803  CAA  MRY 2  
MRY CAC  CAC  C 0 1 N N R 136.665 61.536 9.272  -0.245 -0.274 0.670  CAC  MRY 3  
MRY OAD  OAD  O 0 1 N N N 136.262 60.705 10.364 -1.617 0.080  0.856  OAD  MRY 4  
MRY CAE  CAE  C 0 1 N N S 135.426 61.973 8.487  0.245  0.274  -0.670 CAE  MRY 5  
MRY OAF  OAF  O 0 1 N N N 134.588 62.773 9.325  1.617  -0.080 -0.856 OAF  MRY 6  
MRY CAG  CAG  C 0 1 N N N 135.787 62.767 7.229  -0.593 -0.322 -1.803 CAG  MRY 7  
MRY OAH  OAH  O 0 1 N N N 134.590 63.129 6.535  -0.134 0.189  -3.055 OAH  MRY 8  
MRY HAB  HAB  H 0 1 N N N 139.059 62.982 10.914 0.688  0.210  3.740  HAB  MRY 9  
MRY HAA1 1HAA H 0 0 N N N 137.766 63.434 9.014  1.639  0.052  1.661  HAA1 MRY 10 
MRY HAA2 2HAA H 0 0 N N N 136.817 63.427 10.405 0.494  1.407  1.795  HAA2 MRY 11 
MRY HAC  HAC  H 0 1 N N N 137.329 60.979 8.571  -0.146 -1.359 0.678  HAC  MRY 12 
MRY HAD  HAD  H 0 1 N N N 135.771 59.966 10.025 -1.660 1.046  0.843  HAD  MRY 13 
MRY HAE  HAE  H 0 1 N N N 134.891 61.050 8.164  0.146  1.359  -0.678 HAE  MRY 14 
MRY HAF  HAF  H 0 1 N N N 133.819 63.044 8.838  1.660  -1.046 -0.843 HAF  MRY 15 
MRY HAG1 1HAG H 0 0 N N N 136.504 62.218 6.575  -1.639 -0.052 -1.661 HAG1 MRY 16 
MRY HAG2 2HAG H 0 0 N N N 136.426 63.652 7.458  -0.494 -1.407 -1.795 HAG2 MRY 17 
MRY HAH  HAH  H 0 1 N N N 134.814 63.622 5.754  -0.688 -0.210 -3.740 HAH  MRY 18 
# 
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 
MRY OAB CAA  SING N N 1  
MRY OAB HAB  SING N N 2  
MRY CAA CAC  SING N N 3  
MRY CAA HAA1 SING N N 4  
MRY CAA HAA2 SING N N 5  
MRY CAC OAD  SING N N 6  
MRY CAC CAE  SING N N 7  
MRY CAC HAC  SING N N 8  
MRY OAD HAD  SING N N 9  
MRY CAE OAF  SING N N 10 
MRY CAE CAG  SING N N 11 
MRY CAE HAE  SING N N 12 
MRY OAF HAF  SING N N 13 
MRY CAG OAH  SING N N 14 
MRY CAG HAG1 SING N N 15 
MRY CAG HAG2 SING N N 16 
MRY OAH HAH  SING N N 17 
# 
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 
MRY SMILES           ACDLabs              10.04 OCC(O)C(O)CO                                        
MRY InChI            InChI                1.02b InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 
MRY InChIKey         InChI                1.02b UNXHWFMMPAWVPI-ZXZARUISBN                           
MRY SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)CO                              
MRY SMILES           CACTVS               3.341 OC[CH](O)[CH](O)CO                                  
MRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H](CO)O)O)O                              
MRY SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(CO)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 
MRY "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3S)-butane-1,2,3,4-tetrol 
MRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S)-butane-1,2,3,4-tetrol 
# 
