data_4AG # _chem_comp.id 4AG _chem_comp.name "(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H68 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SN-1,2-DIPALMITOYL DIACYLGLYCEROL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 568.911 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AG _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 2YEV _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 4AG C01 C01 C 0 1 N N N 1.421 13.058 90.668 -19.602 5.037 -0.439 C01 4AG 1 4AG C02 C02 C 0 1 N N N 0.472 13.063 89.487 -18.649 4.131 0.342 C02 4AG 2 4AG C03 C03 C 0 1 N N N -0.936 12.672 89.916 -17.325 4.010 -0.416 C03 4AG 3 4AG C04 C04 C 0 1 N N N -1.916 12.735 88.749 -16.371 3.103 0.366 C04 4AG 4 4AG C05 C05 C 0 1 N N N -3.175 11.939 89.082 -15.048 2.982 -0.392 C05 4AG 5 4AG C06 C06 C 0 1 N N N -4.260 12.108 88.025 -14.094 2.076 0.389 C06 4AG 6 4AG C07 C07 C 0 1 N N N -4.927 13.471 88.138 -12.770 1.954 -0.369 C07 4AG 7 4AG C08 C08 C 0 1 N N N -6.377 13.417 87.674 -11.817 1.048 0.412 C08 4AG 8 4AG C09 C09 C 0 1 N N N -6.511 13.426 86.154 -10.493 0.927 -0.345 C09 4AG 9 4AG C10 C10 C 0 1 N N N -7.955 13.764 85.785 -9.540 0.021 0.436 C10 4AG 10 4AG C11 C11 C 0 1 N N N -8.163 13.822 84.276 -8.216 -0.101 -0.322 C11 4AG 11 4AG C12 C12 C 0 1 N N N -9.582 14.279 83.965 -7.262 -1.007 0.459 C12 4AG 12 4AG C13 C13 C 0 1 N N N -10.045 13.762 82.610 -5.939 -1.128 -0.299 C13 4AG 13 4AG C14 C14 C 0 1 N N N -9.582 14.656 81.468 -4.985 -2.035 0.482 C14 4AG 14 4AG C15 C15 C 0 1 N N N -10.324 14.280 80.190 -3.661 -2.156 -0.275 C15 4AG 15 4AG C16 C16 C 0 1 N N N -11.804 14.169 80.482 -2.722 -3.049 0.494 C16 4AG 16 4AG O17 O17 O 0 1 N N N -12.425 12.860 80.669 -1.493 -3.300 0.016 O17 4AG 17 4AG C18 C18 C 0 1 N N N -13.848 12.713 80.743 -0.642 -4.169 0.810 C18 4AG 18 4AG C20 C20 C 0 1 N N N -15.839 13.261 82.180 0.483 -4.843 -1.316 C20 4AG 19 4AG O21 O21 O 0 1 N N N -14.004 11.937 83.078 1.395 -3.060 0.070 O21 4AG 20 4AG C22 C22 C 0 1 N N N -13.831 12.420 84.443 2.737 -3.089 0.087 C22 4AG 21 4AG C23 C23 C 0 1 N N N -14.052 11.496 85.611 3.519 -1.801 0.046 C23 4AG 22 4AG C24 C24 C 0 1 N N N -12.915 10.496 85.623 5.017 -2.113 0.076 C24 4AG 23 4AG C25 C25 C 0 1 N N N -11.638 11.160 86.115 5.811 -0.805 0.035 C25 4AG 24 4AG C26 C26 C 0 1 N N N -11.352 10.650 87.519 7.308 -1.117 0.065 C26 4AG 25 4AG C27 C27 C 0 1 N N N -9.905 10.201 87.653 8.102 0.190 0.024 C27 4AG 26 4AG C28 C28 C 0 1 N N N -9.501 10.220 89.118 9.600 -0.122 0.054 C28 4AG 27 4AG C29 C29 C 0 1 N N N -9.159 8.810 89.569 10.394 1.186 0.013 C29 4AG 28 4AG C30 C30 C 0 1 N N N -8.115 8.776 90.675 11.891 0.874 0.042 C30 4AG 29 4AG C31 C31 C 0 1 N N N -8.428 7.587 91.577 12.685 2.181 0.002 C31 4AG 30 4AG C32 C32 C 0 1 N N N -7.306 7.296 92.560 14.183 1.870 0.031 C32 4AG 31 4AG C33 C33 C 0 1 N N N -7.744 6.189 93.508 14.977 3.177 -0.010 C33 4AG 32 4AG C34 C34 C 0 1 N N N -8.993 6.633 94.256 16.474 2.865 0.020 C34 4AG 33 4AG C35 C35 C 0 1 N N N -9.292 5.709 95.428 17.268 4.173 -0.021 C35 4AG 34 4AG C36 C36 C 0 1 N N N -9.750 6.503 96.647 18.766 3.861 0.009 C36 4AG 35 4AG C37 C37 C 0 1 N N N -8.569 6.996 97.456 19.560 5.168 -0.032 C37 4AG 36 4AG O38 O38 O 0 1 N N N -13.489 13.574 84.637 3.318 -4.147 0.134 O38 4AG 37 4AG C6 C6 C 0 1 N N R -14.330 12.997 82.171 0.708 -4.338 0.111 C6 4AG 38 4AG O39 O39 O 0 1 N N N -12.481 15.180 80.595 -3.075 -3.537 1.541 O39 4AG 39 4AG O8 O8 O 0 1 N N N -16.554 12.318 81.367 -0.405 -3.957 -2.000 O8 4AG 40 4AG H011 H011 H 0 0 N N N 2.428 13.343 90.331 -19.155 6.025 -0.550 H011 4AG 41 4AG H012 H012 H 0 0 N N N 1.070 13.777 91.423 -19.785 4.609 -1.424 H012 4AG 42 4AG H013 H013 H 0 0 N N N 1.453 12.050 91.108 -20.545 5.124 0.101 H013 4AG 43 4AG H021 H021 H 0 0 N N N 0.446 14.074 89.054 -18.465 4.560 1.327 H021 4AG 44 4AG H022 H022 H 0 0 N N N 0.830 12.342 88.737 -19.095 3.143 0.453 H022 4AG 45 4AG H031 H031 H 0 0 N N N -0.915 11.643 90.305 -17.508 3.581 -1.401 H031 4AG 46 4AG H032 H032 H 0 0 N N N -1.273 13.367 90.699 -16.878 4.998 -0.527 H032 4AG 47 4AG H041 H041 H 0 0 N N N -2.188 13.784 88.559 -16.188 3.532 1.351 H041 4AG 48 4AG H042 H042 H 0 0 N N N -1.442 12.308 87.853 -16.818 2.115 0.477 H042 4AG 49 4AG H051 H051 H 0 0 N N N -2.909 10.873 89.144 -15.231 2.553 -1.378 H051 4AG 50 4AG H052 H052 H 0 0 N N N -3.568 12.292 90.047 -14.601 3.970 -0.503 H052 4AG 51 4AG H061 H061 H 0 0 N N N -3.805 12.015 87.028 -13.911 2.505 1.374 H061 4AG 52 4AG H062 H062 H 0 0 N N N -5.020 11.326 88.166 -14.541 1.088 0.500 H062 4AG 53 4AG H071 H071 H 0 0 N N N -4.902 13.794 89.189 -12.954 1.526 -1.354 H071 4AG 54 4AG H072 H072 H 0 0 N N N -4.379 14.189 87.510 -12.323 2.942 -0.480 H072 4AG 55 4AG H081 H081 H 0 0 N N N -6.830 12.490 88.057 -11.633 1.477 1.397 H081 4AG 56 4AG H082 H082 H 0 0 N N N -6.902 14.297 88.074 -12.264 0.060 0.523 H082 4AG 57 4AG H091 H091 H 0 0 N N N -5.834 14.181 85.728 -10.677 0.498 -1.331 H091 4AG 58 4AG H092 H092 H 0 0 N N N -6.249 12.435 85.754 -10.046 1.915 -0.457 H092 4AG 59 4AG H101 H101 H 0 0 N N N -8.614 12.988 86.200 -9.356 0.449 1.421 H101 4AG 60 4AG H102 H102 H 0 0 N N N -8.205 14.746 86.212 -9.986 -0.967 0.547 H102 4AG 61 4AG H111 H111 H 0 0 N N N -7.447 14.533 83.837 -8.399 -0.530 -1.307 H111 4AG 62 4AG H112 H112 H 0 0 N N N -8.001 12.822 83.848 -7.769 0.887 -0.433 H112 4AG 63 4AG H121 H121 H 0 0 N N N -10.258 13.894 84.743 -7.079 -0.578 1.444 H121 4AG 64 4AG H122 H122 H 0 0 N N N -9.607 15.379 83.954 -7.709 -1.995 0.570 H122 4AG 65 4AG H131 H131 H 0 0 N N N -9.630 12.755 82.458 -6.122 -1.557 -1.284 H131 4AG 66 4AG H132 H132 H 0 0 N N N -11.144 13.727 82.605 -5.492 -0.140 -0.410 H132 4AG 67 4AG H141 H141 H 0 0 N N N -9.792 15.706 81.717 -4.802 -1.606 1.468 H141 4AG 68 4AG H142 H142 H 0 0 N N N -8.501 14.524 81.315 -5.432 -3.023 0.594 H142 4AG 69 4AG H151 H151 H 0 0 N N N -10.157 15.055 79.427 -3.845 -2.585 -1.261 H151 4AG 70 4AG H152 H152 H 0 0 N N N -9.950 13.315 79.819 -3.214 -1.168 -0.387 H152 4AG 71 4AG H181 H181 H 0 0 N N N -14.324 13.423 80.051 -0.489 -3.726 1.794 H181 4AG 72 4AG H182 H182 H 0 0 N N N -14.122 11.685 80.464 -1.119 -5.143 0.920 H182 4AG 73 4AG H6 H6 H 0 1 N N N -13.801 13.896 82.520 1.314 -5.059 0.660 H6 4AG 74 4AG H201 H201 H 0 0 N N N -16.204 13.181 83.215 1.437 -4.879 -1.843 H201 4AG 75 4AG H202 H202 H 0 0 N N N -16.021 14.273 81.788 0.048 -5.841 -1.284 H202 4AG 76 4AG H8 H8 H 0 1 N N N -17.483 12.513 81.398 -0.593 -4.216 -2.913 H8 4AG 77 4AG H231 H231 H 0 0 N N N -14.062 12.069 86.550 3.279 -1.259 -0.868 H231 4AG 78 4AG H232 H232 H 0 0 N N N -15.014 10.974 85.504 3.258 -1.190 0.910 H232 4AG 79 4AG H241 H241 H 0 0 N N N -13.172 9.663 86.294 5.257 -2.655 0.990 H241 4AG 80 4AG H242 H242 H 0 0 N N N -12.756 10.116 84.603 5.278 -2.724 -0.788 H242 4AG 81 4AG H251 H251 H 0 0 N N N -10.802 10.907 85.446 5.570 -0.263 -0.879 H251 4AG 82 4AG H252 H252 H 0 0 N N N -11.765 12.252 86.131 5.549 -0.195 0.899 H252 4AG 83 4AG H261 H261 H 0 0 N N N -11.543 11.460 88.239 7.548 -1.660 0.979 H261 4AG 84 4AG H262 H262 H 0 0 N N N -12.012 9.796 87.730 7.569 -1.728 -0.799 H262 4AG 85 4AG H271 H271 H 0 0 N N N -9.800 9.180 87.257 7.862 0.733 -0.891 H271 4AG 86 4AG H272 H272 H 0 0 N N N -9.256 10.883 87.085 7.841 0.801 0.888 H272 4AG 87 4AG H281 H281 H 0 0 N N N -8.622 10.869 89.247 9.840 -0.664 0.968 H281 4AG 88 4AG H282 H282 H 0 0 N N N -10.335 10.606 89.723 9.861 -0.733 -0.811 H282 4AG 89 4AG H291 H291 H 0 0 N N N -10.077 8.336 89.946 10.153 1.728 -0.902 H291 4AG 90 4AG H292 H292 H 0 0 N N N -8.764 8.257 88.704 10.132 1.797 0.877 H292 4AG 91 4AG H301 H301 H 0 0 N N N -7.110 8.665 90.241 12.131 0.331 0.957 H301 4AG 92 4AG H302 H302 H 0 0 N N N -8.152 9.709 91.256 12.152 0.263 -0.822 H302 4AG 93 4AG H311 H311 H 0 0 N N N -9.342 7.811 92.146 12.445 2.724 -0.913 H311 4AG 94 4AG H312 H312 H 0 0 N N N -8.578 6.699 90.945 12.424 2.792 0.866 H312 4AG 95 4AG H321 H321 H 0 0 N N N -6.409 6.976 92.010 14.423 1.327 0.946 H321 4AG 96 4AG H322 H322 H 0 0 N N N -7.077 8.205 93.136 14.444 1.259 -0.833 H322 4AG 97 4AG H331 H331 H 0 0 N N N -7.964 5.278 92.933 14.736 3.719 -0.924 H331 4AG 98 4AG H332 H332 H 0 0 N N N -6.939 5.981 94.228 14.715 3.788 0.854 H332 4AG 99 4AG H341 H341 H 0 0 N N N -8.836 7.653 94.638 16.714 2.323 0.934 H341 4AG 100 4AG H342 H342 H 0 0 N N N -9.847 6.617 93.563 16.736 2.254 -0.844 H342 4AG 101 4AG H351 H351 H 0 0 N N N -10.089 5.009 95.137 17.028 4.715 -0.935 H351 4AG 102 4AG H352 H352 H 0 0 N N N -8.379 5.152 95.686 17.007 4.783 0.843 H352 4AG 103 4AG H361 H361 H 0 0 N N N -10.336 7.370 96.308 19.006 3.318 0.923 H361 4AG 104 4AG H362 H362 H 0 0 N N N -10.371 5.854 97.282 19.027 3.250 -0.855 H362 4AG 105 4AG H371 H371 H 0 0 N N N -8.931 7.563 98.326 19.319 5.711 -0.947 H371 4AG 106 4AG H372 H372 H 0 0 N N N -7.976 6.136 97.800 19.299 5.779 0.832 H372 4AG 107 4AG H373 H373 H 0 0 N N N -7.942 7.647 96.829 20.627 4.946 -0.011 H373 4AG 108 # # 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 4AG C01 C02 SING N N 1 4AG C02 C03 SING N N 2 4AG C03 C04 SING N N 3 4AG C04 C05 SING N N 4 4AG C05 C06 SING N N 5 4AG C06 C07 SING N N 6 4AG C07 C08 SING N N 7 4AG C08 C09 SING N N 8 4AG C09 C10 SING N N 9 4AG C10 C11 SING N N 10 4AG C11 C12 SING N N 11 4AG C12 C13 SING N N 12 4AG C13 C14 SING N N 13 4AG C14 C15 SING N N 14 4AG C15 C16 SING N N 15 4AG C16 O17 SING N N 16 4AG C16 O39 DOUB N N 17 4AG O17 C18 SING N N 18 4AG C18 C6 SING N N 19 4AG C20 C6 SING N N 20 4AG C20 O8 SING N N 21 4AG O21 C22 SING N N 22 4AG O21 C6 SING N N 23 4AG C22 C23 SING N N 24 4AG C22 O38 DOUB N N 25 4AG C23 C24 SING N N 26 4AG C24 C25 SING N N 27 4AG C25 C26 SING N N 28 4AG C26 C27 SING N N 29 4AG C27 C28 SING N N 30 4AG C28 C29 SING N N 31 4AG C29 C30 SING N N 32 4AG C30 C31 SING N N 33 4AG C31 C32 SING N N 34 4AG C32 C33 SING N N 35 4AG C33 C34 SING N N 36 4AG C34 C35 SING N N 37 4AG C35 C36 SING N N 38 4AG C36 C37 SING N N 39 4AG C01 H011 SING N N 40 4AG C01 H012 SING N N 41 4AG C01 H013 SING N N 42 4AG C02 H021 SING N N 43 4AG C02 H022 SING N N 44 4AG C03 H031 SING N N 45 4AG C03 H032 SING N N 46 4AG C04 H041 SING N N 47 4AG C04 H042 SING N N 48 4AG C05 H051 SING N N 49 4AG C05 H052 SING N N 50 4AG C06 H061 SING N N 51 4AG C06 H062 SING N N 52 4AG C07 H071 SING N N 53 4AG C07 H072 SING N N 54 4AG C08 H081 SING N N 55 4AG C08 H082 SING N N 56 4AG C09 H091 SING N N 57 4AG C09 H092 SING N N 58 4AG C10 H101 SING N N 59 4AG C10 H102 SING N N 60 4AG C11 H111 SING N N 61 4AG C11 H112 SING N N 62 4AG C12 H121 SING N N 63 4AG C12 H122 SING N N 64 4AG C13 H131 SING N N 65 4AG C13 H132 SING N N 66 4AG C14 H141 SING N N 67 4AG C14 H142 SING N N 68 4AG C15 H151 SING N N 69 4AG C15 H152 SING N N 70 4AG C18 H181 SING N N 71 4AG C18 H182 SING N N 72 4AG C6 H6 SING N N 73 4AG C20 H201 SING N N 74 4AG C20 H202 SING N N 75 4AG O8 H8 SING N N 76 4AG C23 H231 SING N N 77 4AG C23 H232 SING N N 78 4AG C24 H241 SING N N 79 4AG C24 H242 SING N N 80 4AG C25 H251 SING N N 81 4AG C25 H252 SING N N 82 4AG C26 H261 SING N N 83 4AG C26 H262 SING N N 84 4AG C27 H271 SING N N 85 4AG C27 H272 SING N N 86 4AG C28 H281 SING N N 87 4AG C28 H282 SING N N 88 4AG C29 H291 SING N N 89 4AG C29 H292 SING N N 90 4AG C30 H301 SING N N 91 4AG C30 H302 SING N N 92 4AG C31 H311 SING N N 93 4AG C31 H312 SING N N 94 4AG C32 H321 SING N N 95 4AG C32 H322 SING N N 96 4AG C33 H331 SING N N 97 4AG C33 H332 SING N N 98 4AG C34 H341 SING N N 99 4AG C34 H342 SING N N 100 4AG C35 H351 SING N N 101 4AG C35 H352 SING N N 102 4AG C36 H361 SING N N 103 4AG C36 H362 SING N N 104 4AG C37 H371 SING N N 105 4AG C37 H372 SING N N 106 4AG C37 H373 SING N N 107 # # 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 4AG SMILES ACDLabs 12.01 "O=C(OC(COC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC" 4AG SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC" 4AG SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCCCCC" 4AG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC" 4AG SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC" 4AG InChI InChI 1.03 "InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1" 4AG InChIKey InChI 1.03 JEJLGIQLPYYGEE-MGBGTMOVSA-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 4AG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-hydroxypropane-1,2-diyl dihexadecanoate" 4AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R)-2-hexadecanoyloxy-3-hydroxy-propyl] hexadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4AG "Create component" 2011-03-31 EBI 4AG "Modify descriptor" 2011-06-04 RCSB 4AG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4AG _pdbx_chem_comp_synonyms.name "SN-1,2-DIPALMITOYL DIACYLGLYCEROL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##