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 2020-06-17 _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 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" DDR InChI InChI 1.03 "InChI=1S/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 1.03 GNSDEDOVXZDMKM-NRFANRHFSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DDR "Create component" 2007-10-04 PDBJ DDR "Modify descriptor" 2011-06-04 RCSB DDR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DDR _pdbx_chem_comp_synonyms.name "1,2-DIDECANOYL-SN-GLYCEROL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##