data_DYM
# 
_chem_comp.id                                    DYM 
_chem_comp.name                                  "6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,3-DIHYDROXYPROPYL ETHER MIMETIC" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-28 
_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                        291.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DYM 
_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        2F13 
_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 
DYM C1   C1   C 0 1 N N N 77.991 30.365 24.640 -1.240 -3.419 -0.089 C1   DYM 1  
DYM C2   C2   C 0 1 N N N 77.516 30.208 25.973 -1.255 -1.950 0.023  C2   DYM 2  
DYM C3   C3   C 0 1 N N N 76.680 31.309 26.690 -2.381 -1.396 0.431  C3   DYM 3  
DYM C4   C4   C 0 1 N N S 76.274 30.879 28.168 -2.528 0.094  0.607  C4   DYM 4  
DYM C5   C5   C 0 1 N N R 77.318 29.943 28.807 -1.314 0.774  -0.042 C5   DYM 5  
DYM C6   C6   C 0 1 N N R 77.429 28.672 27.911 -0.071 -0.039 0.343  C6   DYM 6  
DYM C7   C7   C 0 1 N N N 78.638 26.398 27.603 2.222  -0.088 0.420  C7   DYM 7  
DYM C8   C8   C 0 1 N N R 79.711 25.471 28.185 3.521  0.610  0.013  C8   DYM 8  
DYM C9   C9   C 0 1 N N N 81.047 25.908 28.038 4.711  -0.122 0.638  C9   DYM 9  
DYM C10  C10  C 0 1 N N N 77.454 29.804 31.356 -1.870 3.144  -0.137 C10  DYM 10 
DYM C11  C11  C 0 1 N N N 76.732 29.336 32.597 -1.738 4.556  0.375  C11  DYM 11 
DYM N5   N5   N 0 1 N N N 76.859 29.598 30.177 -1.186 2.146  0.456  N5   DYM 12 
DYM O1A  O1A  O 0 1 N N N 78.715 29.382 24.031 -0.124 -4.052 -0.500 O1A  DYM 13 
DYM O1B  O1B  O 0 1 N N N 77.749 31.429 23.968 -2.234 -4.059 0.191  O1B  DYM 14 
DYM O4   O4   O 0 1 N N N 76.137 32.092 28.952 -3.728 0.540  -0.028 O4   DYM 15 
DYM O6   O6   O 0 1 N N N 77.843 29.040 26.543 -0.120 -1.306 -0.302 O6   DYM 16 
DYM O7   O7   O 0 1 N N N 78.471 27.683 28.439 1.106  0.660  -0.067 O7   DYM 17 
DYM O8   O8   O 0 1 N N N 79.655 25.321 29.539 3.646  0.591  -1.411 O8   DYM 18 
DYM O9   O9   O 0 1 N N N 82.115 25.186 28.504 5.914  0.596  0.355  O9   DYM 19 
DYM O10  O10  O 0 1 N N N 78.687 30.419 31.510 -2.591 2.907  -1.083 O10  DYM 20 
DYM H3   H3   H 0 1 N N N 76.408 32.252 26.238 -3.226 -2.032 0.647  H3   DYM 21 
DYM H4   H4   H 0 1 N N N 75.329 30.317 28.138 -2.562 0.337  1.669  H4   DYM 22 
DYM H5   H5   H 0 1 N N N 78.307 30.419 28.880 -1.430 0.783  -1.126 H5   DYM 23 
DYM H6   H6   H 0 1 N N N 76.434 28.204 27.919 -0.051 -0.181 1.424  H6   DYM 24 
DYM H71  1H7  H 0 1 N N N 78.951 26.688 26.589 2.170  -0.153 1.507  H71  DYM 25 
DYM H72  2H7  H 0 1 N N N 77.679 25.860 27.589 2.200  -1.092 -0.005 H72  DYM 26 
DYM H8   H8   H 0 1 N N N 79.480 24.562 27.609 3.504  1.642  0.363  H8   DYM 27 
DYM H91  1H9  H 0 1 N N N 81.072 26.802 28.679 4.571  -0.185 1.718  H91  DYM 28 
DYM H92  2H9  H 0 1 N N N 81.206 25.995 26.953 4.780  -1.126 0.221  H92  DYM 29 
DYM H111 1H11 H 0 0 N N N 76.249 28.368 32.397 -2.360 5.219  -0.225 H111 DYM 30 
DYM H112 2H11 H 0 0 N N N 75.969 30.076 32.878 -2.062 4.596  1.415  H112 DYM 31 
DYM H113 3H11 H 0 0 N N N 77.453 29.222 33.420 -0.697 4.872  0.306  H113 DYM 32 
DYM HN5  HN5  H 0 1 N N N 75.970 29.143 30.224 -0.609 2.335  1.212  HN5  DYM 33 
DYM H1A  H1A  H 0 1 N N N 78.942 29.655 23.150 -0.114 -5.016 -0.573 H1A  DYM 34 
DYM HO4  HO4  H 0 1 N N N 76.107 31.871 29.875 -4.461 0.088  0.411  HO4  DYM 35 
DYM HO8  HO8  H 0 1 N N N 79.642 24.396 29.755 3.657  -0.338 -1.678 HO8  DYM 36 
DYM HO9  HO9  H 0 1 N N N 82.720 25.019 27.791 6.637  0.103  0.766  HO9  DYM 37 
# 
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 
DYM C1  C2   SING N N 1  
DYM C1  O1A  SING N N 2  
DYM C1  O1B  DOUB N N 3  
DYM C2  C3   DOUB N N 4  
DYM C2  O6   SING N N 5  
DYM C3  C4   SING N N 6  
DYM C3  H3   SING N N 7  
DYM C4  C5   SING N N 8  
DYM C4  O4   SING N N 9  
DYM C4  H4   SING N N 10 
DYM C5  C6   SING N N 11 
DYM C5  N5   SING N N 12 
DYM C5  H5   SING N N 13 
DYM C6  O6   SING N N 14 
DYM C6  O7   SING N N 15 
DYM C6  H6   SING N N 16 
DYM C7  C8   SING N N 17 
DYM C7  O7   SING N N 18 
DYM C7  H71  SING N N 19 
DYM C7  H72  SING N N 20 
DYM C8  C9   SING N N 21 
DYM C8  O8   SING N N 22 
DYM C8  H8   SING N N 23 
DYM C9  O9   SING N N 24 
DYM C9  H91  SING N N 25 
DYM C9  H92  SING N N 26 
DYM C10 C11  SING N N 27 
DYM C10 N5   SING N N 28 
DYM C10 O10  DOUB N N 29 
DYM C11 H111 SING N N 30 
DYM C11 H112 SING N N 31 
DYM C11 H113 SING N N 32 
DYM N5  HN5  SING N N 33 
DYM O1A H1A  SING N N 34 
DYM O4  HO4  SING N N 35 
DYM O8  HO8  SING N N 36 
DYM O9  HO9  SING N N 37 
# 
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 
DYM SMILES           ACDLabs              10.04 O=C(O)C=1OC(OCC(O)CO)C(NC(=O)C)C(O)C=1                                                                                                                   
DYM InChI            InChI                1.02b InChI=1/C11H17NO8/c1-5(14)12-9-7(16)2-8(10(17)18)20-11(9)19-4-6(15)3-13/h2,6-7,9,11,13,15-16H,3-4H2,1H3,(H,12,14)(H,17,18)/t6-,7+,9-,11-/m1/s1/f/h12,17H 
DYM InChIKey         InChI                1.02b HEEZEJCEFZJVGN-SJEZABHDDD                                                                                                                                
DYM SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OC[C@H](O)CO)C(O)=O                                                                                                    
DYM SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)C=C(O[CH]1OC[CH](O)CO)C(O)=O                                                                                                          
DYM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OC[C@@H](CO)O)C(=O)O)O                                                                                                    
DYM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C=C(OC1OCC(CO)O)C(=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 
DYM "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-dihydroxypropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid"      
DYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6R)-5-acetamido-6-[(2R)-2,3-dihydroxypropoxy]-4-hydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
