data_TMR
# 
_chem_comp.id                                    TMR 
_chem_comp.name                                  2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O3 S" 
_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                        178.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMR 
_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        ? 
_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 
TMR C1  C1  C 0 1 N N R -5.558 2.302  4.500 0.226  -0.146 -2.145 C1  TMR 1  
TMR C2  C2  C 0 1 N N N -4.126 1.811  4.781 1.322  0.584  -1.366 C2  TMR 2  
TMR C3  C3  C 0 1 N N S -4.118 0.295  4.808 1.244  0.177  0.109  C3  TMR 3  
TMR C4  C4  C 0 1 N N S -5.236 -0.185 5.753 -0.184 0.418  0.609  C4  TMR 4  
TMR C5  C5  C 0 1 N N R -6.596 0.347  5.267 -1.166 -0.299 -0.319 C5  TMR 5  
TMR C6  C6  C 0 1 N N N -7.774 -0.146 6.118 -2.594 -0.090 0.190  C6  TMR 6  
TMR C7  C7  C 0 1 N N N -5.213 -2.384 7.534 0.895  0.768  3.146  C7  TMR 7  
TMR O1  O1  O 0 1 N Y N -5.517 3.663  4.810 0.312  0.205  -3.527 O1  TMR 8  
TMR O3  O3  O 0 1 N N N -4.297 -0.078 3.447 1.573  -1.206 0.244  O3  TMR 9  
TMR O5  O5  O 0 1 N N N -6.516 1.743  5.388 -1.054 0.225  -1.640 O5  TMR 10 
TMR S4  S4  S 0 1 N N N -5.190 -1.996 5.781 -0.355 -0.231 2.294  S4  TMR 11 
TMR H1  H1  H 0 1 N N N -5.880 2.095  3.480 0.360  -1.222 -2.036 H1  TMR 12 
TMR H21 1H2 H 0 1 N N N -3.765 2.173  5.743 2.298  0.312  -1.768 H21 TMR 13 
TMR H22 2H2 H 0 1 N N N -3.414 2.193  4.049 1.177  1.661  -1.455 H22 TMR 14 
TMR H3  H3  H 0 1 N N N -3.149 -0.014 5.202 1.943  0.778  0.691  H3  TMR 15 
TMR H4  H4  H 0 1 N N N -4.999 0.331  6.684 -0.396 1.487  0.607  H4  TMR 16 
TMR H5  H5  H 0 1 N N N -6.760 0.142  4.209 -0.939 -1.365 -0.332 H5  TMR 17 
TMR H61 1H6 H 0 1 N N N -8.725 0.231  5.742 -3.294 -0.601 -0.469 H61 TMR 18 
TMR H62 2H6 H 0 1 N N N -7.703 0.182  7.155 -2.683 -0.495 1.198  H62 TMR 19 
TMR H63 3H6 H 0 1 N N N -7.846 -1.233 6.133 -2.821 0.975  0.206  H63 TMR 20 
TMR H71 1H7 H 0 1 N N N -5.685 -3.357 7.674 0.922  0.494  4.201  H71 TMR 21 
TMR H72 2H7 H 0 1 N N N -4.200 -2.456 7.928 1.872  0.586  2.698  H72 TMR 22 
TMR H73 3H7 H 0 1 N N N -5.794 -1.671 8.120 0.642  1.824  3.051  H73 TMR 23 
TMR HO1 HO1 H 0 1 N N N -6.400 3.965  4.636 -0.389 -0.277 -3.983 HO1 TMR 24 
TMR HO3 HO3 H 0 1 N N N -4.142 -1.007 3.340 2.473  -1.313 -0.093 HO3 TMR 25 
# 
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 
TMR C1 C2  SING N N 1  
TMR C1 O1  SING N N 2  
TMR C1 O5  SING N N 3  
TMR C1 H1  SING N N 4  
TMR C2 C3  SING N N 5  
TMR C2 H21 SING N N 6  
TMR C2 H22 SING N N 7  
TMR C3 C4  SING N N 8  
TMR C3 O3  SING N N 9  
TMR C3 H3  SING N N 10 
TMR C4 C5  SING N N 11 
TMR C4 S4  SING N N 12 
TMR C4 H4  SING N N 13 
TMR C5 C6  SING N N 14 
TMR C5 O5  SING N N 15 
TMR C5 H5  SING N N 16 
TMR C6 H61 SING N N 17 
TMR C6 H62 SING N N 18 
TMR C6 H63 SING N N 19 
TMR C7 S4  SING N N 20 
TMR C7 H71 SING N N 21 
TMR C7 H72 SING N N 22 
TMR C7 H73 SING N N 23 
TMR O1 HO1 SING N N 24 
TMR O3 HO3 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 
TMR SMILES           ACDLabs              10.04 S(C1C(OC(O)CC1O)C)C                                                            
TMR InChI            InChI                1.02b InChI=1/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1 
TMR InChIKey         InChI                1.02b PUECVJLJBFVUMI-XZBKPIIZBN                                                      
TMR SMILES_CANONICAL CACTVS               3.341 CS[C@@H]1[C@@H](C)O[C@@H](O)C[C@@H]1O                                          
TMR SMILES           CACTVS               3.341 CS[CH]1[CH](C)O[CH](O)C[CH]1O                                                  
TMR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)SC                                          
TMR SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)O)SC                                                            
# 
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 
TMR "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose 
TMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5S,6R)-6-methyl-5-methylsulfanyl-oxane-2,4-diol 
# 
