data_DDR
# 
_chem_comp.id                                    DDR 
_chem_comp.name                                  "(2S)-3-hydroxypropane-1,2-diyl didecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H44 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,2-DIDECANOYL-SN-GLYCEROL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-04 
_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                        400.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2Z9Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
DDR O21  O21  O 0 1 N N N -5.240  1.001  2.904  -3.317  -2.650 0.190  O21  DDR 1  
DDR C21  C21  C 0 1 N N N -6.163  1.607  3.484  -2.738  -1.592 0.115  C21  DDR 2  
DDR C22  C22  C 0 1 N N N -6.564  3.002  3.083  -3.523  -0.307 0.048  C22  DDR 3  
DDR C23  C23  C 0 1 N N N -6.594  3.181  1.572  -5.020  -0.621 0.093  C23  DDR 4  
DDR C24  C24  C 0 1 N N N -7.857  3.895  1.119  -5.817  0.683  0.025  C24  DDR 5  
DDR C25  C25  C 0 1 N N N -7.703  4.508  -0.269 -7.314  0.369  0.070  C25  DDR 6  
DDR C26  C26  C 0 1 N N N -7.969  3.472  -1.345 -8.111  1.673  0.002  C26  DDR 7  
DDR C27  C27  C 0 1 N N N -8.328  4.150  -2.656 -9.608  1.360  0.047  C27  DDR 8  
DDR C28  C28  C 0 1 N N N -8.794  3.135  -3.688 -10.405 2.664  -0.021 C28  DDR 9  
DDR C29  C29  C 0 1 N N N -8.693  3.765  -5.069 -11.901 2.350  0.024  C29  DDR 10 
DDR C30  C30  C 0 1 N N N -8.388  2.730  -6.129 -12.698 3.654  -0.043 C30  DDR 11 
DDR O52  O52  O 0 1 N N N -6.926  1.063  4.603  -1.396  -1.560 0.096  O52  DDR 12 
DDR C52  C52  C 0 1 N N S -6.682  -0.246 5.122  -0.706  -2.835 0.169  C52  DDR 13 
DDR C53  C53  C 0 1 N N N -6.636  -0.179 6.649  -0.481  -3.376 -1.244 C53  DDR 14 
DDR O53  O53  O 0 1 N N N -6.005  -1.332 7.238  0.405   -2.506 -1.952 O53  DDR 15 
DDR C51  C51  C 0 1 N N N -7.865  -1.124 4.752  0.644   -2.645 0.863  C51  DDR 16 
DDR O51  O51  O 0 1 N N N -8.091  -1.040 3.345  1.492   -1.795 0.046  O51  DDR 17 
DDR C1   C1   C 0 1 N N N -7.168  -1.721 2.475  2.721   -1.528 0.516  C1   DDR 18 
DDR O1   O1   O 0 1 N N N -6.204  -2.285 2.962  3.076   -1.989 1.575  O1   DDR 19 
DDR C2   C2   C 0 1 N N N -7.409  -1.759 0.992  3.658   -0.653 -0.277 C2   DDR 20 
DDR C3   C3   C 0 1 N N N -7.131  -0.393 0.404  4.982   -0.509 0.476  C3   DDR 21 
DDR C4   C4   C 0 1 N N N -7.166  -0.459 -1.119 5.932   0.379  -0.329 C4   DDR 22 
DDR C5   C5   C 0 1 N N N -8.619  -0.596 -1.573 7.256   0.523  0.424  C5   DDR 23 
DDR C6   C6   C 0 1 N N N -8.669  -0.809 -3.082 8.207   1.411  -0.381 C6   DDR 24 
DDR C7   C7   C 0 1 N N N -9.908  -1.584 -3.502 9.531   1.555  0.373  C7   DDR 25 
DDR C8   C8   C 0 1 N N N -10.496 -1.040 -4.786 10.482  2.443  -0.432 C8   DDR 26 
DDR C9   C9   C 0 1 N N N -11.388 0.142  -4.446 11.806  2.587  0.321  C9   DDR 27 
DDR C10  C10  C 0 1 N N N -12.834 -0.216 -4.655 12.757  3.475  -0.484 C10  DDR 28 
DDR H221 1H22 H 0 0 N N N -5.836  3.710  3.505  -3.259  0.325  0.896  H221 DDR 29 
DDR H222 2H22 H 0 0 N N N -7.579  3.186  3.466  -3.289  0.214  -0.880 H222 DDR 30 
DDR H231 1H23 H 0 0 N N N -6.558  2.189  1.097  -5.284  -1.253 -0.755 H231 DDR 31 
DDR H232 2H23 H 0 0 N N N -5.728  3.792  1.279  -5.254  -1.142 1.021  H232 DDR 32 
DDR H241 1H24 H 0 0 N N N -8.081  4.699  1.835  -5.553  1.315  0.873  H241 DDR 33 
DDR H242 2H24 H 0 0 N N N -8.669  3.155  1.076  -5.583  1.205  -0.903 H242 DDR 34 
DDR H251 1H25 H 0 0 N N N -6.677  4.888  -0.382 -7.578  -0.262 -0.778 H251 DDR 35 
DDR H252 2H25 H 0 0 N N N -8.430  5.326  -0.378 -7.548  -0.152 0.998  H252 DDR 36 
DDR H261 1H26 H 0 0 N N N -8.805  2.830  -1.030 -7.847  2.305  0.850  H261 DDR 37 
DDR H262 2H26 H 0 0 N N N -7.061  2.868  -1.492 -7.877  2.195  -0.926 H262 DDR 38 
DDR H271 1H27 H 0 0 N N N -7.440  4.671  -3.043 -9.872  0.728  -0.801 H271 DDR 39 
DDR H272 2H27 H 0 0 N N N -9.146  4.861  -2.470 -9.842  0.838  0.975  H272 DDR 40 
DDR H281 1H28 H 0 0 N N N -9.837  2.850  -3.485 -10.140 3.295  0.828  H281 DDR 41 
DDR H282 2H28 H 0 0 N N N -8.164  2.234  -3.639 -10.170 3.185  -0.949 H282 DDR 42 
DDR H291 1H29 H 0 0 N N N -7.885  4.512  -5.060 -12.165 1.718  -0.824 H291 DDR 43 
DDR H292 2H29 H 0 0 N N N -9.660  4.232  -5.308 -12.136 1.828  0.952  H292 DDR 44 
DDR H301 1H30 H 0 0 N N N -8.314  3.221  -7.111 -12.434 4.286  0.805  H301 DDR 45 
DDR H302 2H30 H 0 0 N N N -7.434  2.235  -5.894 -12.464 4.175  -0.972 H302 DDR 46 
DDR H303 3H30 H 0 0 N N N -9.194  1.982  -6.153 -13.765 3.430  -0.012 H303 DDR 47 
DDR H52  H52  H 0 1 N N N -5.737  -0.638 4.719  -1.309  -3.543 0.737  H52  DDR 48 
DDR H531 1H53 H 0 0 N N N -6.066  0.715  6.940  -0.044  -4.372 -1.187 H531 DDR 49 
DDR H532 2H53 H 0 0 N N N -7.673  -0.144 7.013  -1.435  -3.428 -1.769 H532 DDR 50 
DDR HO53 HO53 H 0 0 N N N -5.866  -1.993 6.570  0.592   -2.788 -2.858 HO53 DDR 51 
DDR H511 1H51 H 0 0 N N N -8.761  -0.780 5.290  0.491   -2.177 1.835  H511 DDR 52 
DDR H512 2H51 H 0 0 N N N -7.652  -2.167 5.030  1.124   -3.614 0.998  H512 DDR 53 
DDR H21  1H2  H 0 1 N N N -8.455  -2.037 0.797  3.841   -1.107 -1.251 H21  DDR 54 
DDR H22  2H2  H 0 1 N N N -6.742  -2.501 0.530  3.208   0.331  -0.413 H22  DDR 55 
DDR H31  1H3  H 0 1 N N N -6.136  -0.054 0.729  4.798   -0.055 1.450  H31  DDR 56 
DDR H32  2H3  H 0 1 N N N -7.901  0.311  0.751  5.431   -1.493 0.613  H32  DDR 57 
DDR H41  1H4  H 0 1 N N N -6.586  -1.327 -1.466 6.116   -0.075 -1.303 H41  DDR 58 
DDR H42  2H4  H 0 1 N N N -6.727  0.456  -1.543 5.483   1.363  -0.465 H42  DDR 59 
DDR H51  1H5  H 0 1 N N N -9.170  0.320  -1.315 7.073   0.977  1.398  H51  DDR 60 
DDR H52A 2H5  H 0 0 N N N -9.078  -1.459 -1.068 7.706   -0.461 0.561  H52A DDR 61 
DDR H61  1H6  H 0 1 N N N -7.778  -1.376 -3.388 8.391   0.958  -1.355 H61  DDR 62 
DDR H62  2H6  H 0 1 N N N -8.701  0.178  -3.567 7.758   2.395  -0.517 H62  DDR 63 
DDR H71  1H7  H 0 1 N N N -10.662 -1.504 -2.705 9.347   2.009  1.347  H71  DDR 64 
DDR H72  2H7  H 0 1 N N N -9.619  -2.632 -3.671 9.980   0.572  0.509  H72  DDR 65 
DDR H81  1H8  H 0 1 N N N -11.088 -1.822 -5.285 10.665  1.990  -1.406 H81  DDR 66 
DDR H82  2H8  H 0 1 N N N -9.690  -0.720 -5.463 10.032  3.427  -0.569 H82  DDR 67 
DDR H91  1H9  H 0 1 N N N -11.233 0.420  -3.393 11.622  3.041  1.295  H91  DDR 68 
DDR H92  2H9  H 0 1 N N N -11.130 0.985  -5.103 12.255  1.604  0.457  H92  DDR 69 
DDR H101 1H10 H 0 0 N N N -13.335 -0.303 -3.680 12.940  3.022  -1.458 H101 DDR 70 
DDR H102 2H10 H 0 0 N N N -13.324 0.569  -5.250 12.307  4.459  -0.621 H102 DDR 71 
DDR H103 3H10 H 0 0 N N N -12.900 -1.176 -5.188 13.700  3.578  0.052  H103 DDR 72 
# 
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 
DDR C30 C29  SING N N 1  
DDR C29 C28  SING N N 2  
DDR C8  C9   SING N N 3  
DDR C8  C7   SING N N 4  
DDR C10 C9   SING N N 5  
DDR C28 C27  SING N N 6  
DDR C7  C6   SING N N 7  
DDR C6  C5   SING N N 8  
DDR C27 C26  SING N N 9  
DDR C5  C4   SING N N 10 
DDR C26 C25  SING N N 11 
DDR C4  C3   SING N N 12 
DDR C25 C24  SING N N 13 
DDR C3  C2   SING N N 14 
DDR C2  C1   SING N N 15 
DDR C24 C23  SING N N 16 
DDR C23 C22  SING N N 17 
DDR C1  O1   DOUB N N 18 
DDR C1  O51  SING N N 19 
DDR O21 C21  DOUB N N 20 
DDR C22 C21  SING N N 21 
DDR O51 C51  SING N N 22 
DDR C21 O52  SING N N 23 
DDR O52 C52  SING N N 24 
DDR C51 C52  SING N N 25 
DDR C52 C53  SING N N 26 
DDR C53 O53  SING N N 27 
DDR C22 H221 SING N N 28 
DDR C22 H222 SING N N 29 
DDR C23 H231 SING N N 30 
DDR C23 H232 SING N N 31 
DDR C24 H241 SING N N 32 
DDR C24 H242 SING N N 33 
DDR C25 H251 SING N N 34 
DDR C25 H252 SING N N 35 
DDR C26 H261 SING N N 36 
DDR C26 H262 SING N N 37 
DDR C27 H271 SING N N 38 
DDR C27 H272 SING N N 39 
DDR C28 H281 SING N N 40 
DDR C28 H282 SING N N 41 
DDR C29 H291 SING N N 42 
DDR C29 H292 SING N N 43 
DDR C30 H301 SING N N 44 
DDR C30 H302 SING N N 45 
DDR C30 H303 SING N N 46 
DDR C52 H52  SING N N 47 
DDR C53 H531 SING N N 48 
DDR C53 H532 SING N N 49 
DDR O53 HO53 SING N N 50 
DDR C51 H511 SING N N 51 
DDR C51 H512 SING N N 52 
DDR C2  H21  SING N N 53 
DDR C2  H22  SING N N 54 
DDR C3  H31  SING N N 55 
DDR C3  H32  SING N N 56 
DDR C4  H41  SING N N 57 
DDR C4  H42  SING N N 58 
DDR C5  H51  SING N N 59 
DDR C5  H52A SING N N 60 
DDR C6  H61  SING N N 61 
DDR C6  H62  SING N N 62 
DDR C7  H71  SING N N 63 
DDR C7  H72  SING N N 64 
DDR C8  H81  SING N N 65 
DDR C8  H82  SING N N 66 
DDR C9  H91  SING N N 67 
DDR C9  H92  SING N N 68 
DDR C10 H101 SING N N 69 
DDR C10 H102 SING N N 70 
DDR C10 H103 SING N N 71 
# 
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 
DDR SMILES           ACDLabs              10.04 O=C(OC(COC(=O)CCCCCCCCC)CO)CCCCCCCCC                                                                                         
DDR InChI            InChI                1.02b InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 
DDR InChIKey         InChI                1.02b GNSDEDOVXZDMKM-NRFANRHFBK                                                                                                    
DDR SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC                                                                                     
DDR SMILES           CACTVS               3.341 CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC                                                                                      
DDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC                                                                                     
DDR SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC                                                                                         
# 
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 
DDR "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-hydroxypropane-1,2-diyl didecanoate"           
DDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-1-decanoyloxy-3-hydroxy-propan-2-yl] decanoate" 
# 
