data_2WA # _chem_comp.id 2WA _chem_comp.name "(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H70 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-29 _chem_comp.pdbx_modified_date 2014-05-09 _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 570.927 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WA _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 4OGQ _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 2WA CBE CBE C 0 1 N N N -38.070 75.328 -14.939 14.245 8.680 1.626 CBE 2WA 1 2WA CBD CBD C 0 1 N N N -39.020 74.161 -14.635 14.245 7.602 0.540 CBD 2WA 2 2WA CBC CBC C 0 1 N N N -39.823 74.387 -13.368 13.414 6.406 1.008 CBC 2WA 3 2WA CBB CBB C 0 1 N N N -40.739 73.241 -13.061 13.415 5.328 -0.078 CBB 2WA 4 2WA CBA CBA C 0 1 N N N -40.103 72.214 -12.111 12.584 4.132 0.390 CBA 2WA 5 2WA CAZ CAZ C 0 1 N N N -41.182 71.312 -11.407 12.584 3.054 -0.696 CAZ 2WA 6 2WA CAY CAY C 0 1 N N N -40.890 71.125 -9.864 11.753 1.858 -0.228 CAY 2WA 7 2WA CAX CAX C 0 1 N N N -42.118 70.499 -9.076 11.754 0.780 -1.314 CAX 2WA 8 2WA CAW CAW C 0 1 N N N -41.929 68.996 -8.795 10.935 -0.398 -0.853 CAW 2WA 9 2WA CAV CAV C 0 1 N N N -43.042 68.157 -8.744 9.945 -0.836 -1.590 CAV 2WA 10 2WA CAU CAU C 0 1 N N N -42.866 66.666 -8.481 9.127 -2.015 -1.129 CAU 2WA 11 2WA CAT CAT C 0 1 N N N -44.187 65.874 -8.672 7.647 -1.627 -1.098 CAT 2WA 12 2WA CAS CAS C 0 1 N N N -43.943 64.378 -8.818 6.816 -2.824 -0.630 CAS 2WA 13 2WA CAR CAR C 0 1 N N N -45.183 63.632 -9.265 5.336 -2.436 -0.599 CAR 2WA 14 2WA CAQ CAQ C 0 1 N N N -45.859 62.869 -8.113 4.505 -3.632 -0.131 CAQ 2WA 15 2WA CAP CAP C 0 1 N N N -46.418 61.521 -8.562 3.025 -3.245 -0.101 CAP 2WA 16 2WA CAO CAO C 0 1 N N S -47.934 61.533 -8.690 2.194 -4.441 0.368 CAO 2WA 17 2WA OAD OAD O 0 1 N N N -48.299 62.258 -9.809 2.531 -4.755 1.721 OAD 2WA 18 2WA OAN OAN O 0 1 N N N -48.418 60.177 -8.814 0.805 -4.118 0.285 OAN 2WA 19 2WA CAM CAM C 0 1 N N S -49.345 59.801 -7.804 -0.065 -5.208 0.594 CAM 2WA 20 2WA CAL CAL C 0 1 N N N -50.744 60.054 -8.290 -0.368 -5.211 2.094 CAL 2WA 21 2WA OAK OAK O 0 1 N N N -50.775 59.815 -9.711 -1.103 -4.033 2.433 OAK 2WA 22 2WA CBI CBI C 0 1 N N N -49.184 58.313 -7.484 -1.370 -5.057 -0.189 CBI 2WA 23 2WA OBJ OBJ O 0 1 N N N -48.421 58.182 -6.275 -2.059 -3.886 0.255 OBJ 2WA 24 2WA CBK CBK C 0 1 N N S -49.142 58.515 -5.087 -3.299 -3.651 -0.417 CBK 2WA 25 2WA OCC OCC O 0 1 N N N -50.517 58.462 -5.337 -3.048 -3.378 -1.797 OCC 2WA 26 2WA CBL CBL C 0 1 N N N -48.756 59.911 -4.633 -4.004 -2.452 0.220 CBL 2WA 27 2WA CBM CBM C 0 1 N N N -48.771 60.049 -3.099 -5.385 -2.277 -0.415 CBM 2WA 28 2WA CBN CBN C 0 1 N N N -47.398 59.681 -2.453 -6.091 -1.078 0.221 CBN 2WA 29 2WA CBO CBO C 0 1 N N N -46.317 60.788 -2.699 -7.472 -0.903 -0.414 CBO 2WA 30 2WA CBP CBP C 0 1 N N N -45.045 60.571 -1.815 -8.178 0.296 0.223 CBP 2WA 31 2WA CBQ CBQ C 0 1 N N N -44.688 61.826 -0.970 -9.559 0.471 -0.412 CBQ 2WA 32 2WA CBR CBR C 0 1 N N N -43.597 61.518 0.100 -10.264 1.670 0.224 CBR 2WA 33 2WA CBS CBS C 0 1 N N N -43.022 60.255 0.159 -11.645 1.845 -0.411 CBS 2WA 34 2WA CBT CBT C 0 1 N N N -41.658 60.059 0.863 -12.351 3.044 0.226 CBT 2WA 35 2WA CBU CBU C 0 1 N N N -41.000 61.402 1.259 -13.732 3.220 -0.410 CBU 2WA 36 2WA CBV CBV C 0 1 N N N -39.583 61.206 1.835 -14.438 4.418 0.227 CBV 2WA 37 2WA CBW CBW C 0 1 N N N -38.540 62.111 1.146 -15.818 4.594 -0.408 CBW 2WA 38 2WA CBX CBX C 0 1 N N N -37.133 62.004 1.798 -16.524 5.792 0.229 CBX 2WA 39 2WA CBY CBY C 0 1 N N N -35.993 62.189 0.781 -17.905 5.968 -0.407 CBY 2WA 40 2WA H1 H1 H 0 1 N N N -37.513 75.117 -15.864 14.837 9.532 1.292 H1 2WA 41 2WA H2 H2 H 0 1 N N N -38.653 76.252 -15.066 13.221 9.001 1.818 H2 2WA 42 2WA H3 H3 H 0 1 N N N -37.363 75.452 -14.105 14.676 8.274 2.541 H3 2WA 43 2WA H4 H4 H 0 1 N N N -39.716 74.043 -15.478 13.814 8.008 -0.375 H4 2WA 44 2WA H5 H5 H 0 1 N N N -38.426 73.243 -14.518 15.269 7.281 0.347 H5 2WA 45 2WA H6 H6 H 0 1 N N N -39.126 74.518 -12.527 13.845 6.000 1.923 H6 2WA 46 2WA H7 H7 H 0 1 N N N -40.426 75.299 -13.490 12.391 6.727 1.200 H7 2WA 47 2WA H8 H8 H 0 1 N N N -41.652 73.636 -12.592 12.983 5.734 -0.993 H8 2WA 48 2WA H9 H9 H 0 1 N N N -40.999 72.736 -14.003 14.438 5.007 -0.271 H9 2WA 49 2WA H10 H10 H 0 1 N N N -39.424 71.569 -12.689 13.015 3.726 1.305 H10 2WA 50 2WA H11 H11 H 0 1 N N N -39.531 72.751 -11.340 11.560 4.453 0.582 H11 2WA 51 2WA H12 H12 H 0 1 N N N -42.169 71.782 -11.526 12.153 3.461 -1.611 H12 2WA 52 2WA H13 H13 H 0 1 N N N -41.186 70.323 -11.889 13.608 2.733 -0.889 H13 2WA 53 2WA H14 H14 H 0 1 N N N -40.022 70.459 -9.749 12.184 1.452 0.687 H14 2WA 54 2WA H15 H15 H 0 1 N N N -40.658 72.108 -9.429 10.730 2.180 -0.036 H15 2WA 55 2WA H16 H16 H 0 1 N N N -42.229 71.027 -8.117 11.322 1.187 -2.229 H16 2WA 56 2WA H17 H17 H 0 1 N N N -43.030 70.634 -9.677 12.777 0.459 -1.507 H17 2WA 57 2WA H18 H18 H 0 1 N N N -40.939 68.594 -8.638 11.165 -0.881 0.085 H18 2WA 58 2WA H19 H19 H 0 1 N N N -44.031 68.565 -8.891 9.715 -0.353 -2.528 H19 2WA 59 2WA H20 H20 H 0 1 N N N -42.113 66.270 -9.178 9.270 -2.848 -1.817 H20 2WA 60 2WA H21 H21 H 0 1 N N N -42.517 66.528 -7.447 9.446 -2.310 -0.129 H21 2WA 61 2WA H22 H22 H 0 1 N N N -44.693 66.241 -9.577 7.504 -0.794 -0.410 H22 2WA 62 2WA H23 H23 H 0 1 N N N -44.832 66.044 -7.797 7.328 -1.332 -2.098 H23 2WA 63 2WA H24 H24 H 0 1 N N N -43.620 63.976 -7.846 6.959 -3.657 -1.318 H24 2WA 64 2WA H25 H25 H 0 1 N N N -43.148 64.221 -9.562 7.135 -3.119 0.370 H25 2WA 65 2WA H26 H26 H 0 1 N N N -45.901 64.356 -9.678 5.193 -1.603 0.089 H26 2WA 66 2WA H27 H27 H 0 1 N N N -44.899 62.912 -10.046 5.017 -2.141 -1.599 H27 2WA 67 2WA H28 H28 H 0 1 N N N -45.118 62.698 -7.319 4.648 -4.466 -0.819 H28 2WA 68 2WA H29 H29 H 0 1 N N N -46.684 63.481 -7.719 4.824 -3.928 0.868 H29 2WA 69 2WA H30 H30 H 0 1 N N N -46.132 60.757 -7.824 2.882 -2.412 0.587 H30 2WA 70 2WA H31 H31 H 0 1 N N N -45.983 61.267 -9.540 2.706 -2.950 -1.100 H31 2WA 71 2WA H32 H32 H 0 1 N N N -48.356 61.991 -7.783 2.405 -5.301 -0.268 H32 2WA 72 2WA H33 H33 H 0 1 N N N -47.981 63.149 -9.727 2.369 -4.034 2.344 H33 2WA 73 2WA H34 H34 H 0 1 N N N -49.169 60.383 -6.887 0.417 -6.147 0.319 H34 2WA 74 2WA H35 H35 H 0 1 N N N -51.029 61.096 -8.081 -0.958 -6.093 2.344 H35 2WA 75 2WA H36 H36 H 0 1 N N N -51.444 59.374 -7.782 0.568 -5.229 2.653 H36 2WA 76 2WA H37 H37 H 0 1 N N N -51.653 59.970 -10.040 -1.330 -3.968 3.371 H37 2WA 77 2WA H38 H38 H 0 1 N N N -50.175 57.854 -7.348 -1.148 -4.966 -1.253 H38 2WA 78 2WA H39 H39 H 0 1 N N N -48.658 57.812 -8.310 -1.998 -5.933 -0.023 H39 2WA 79 2WA H40 H40 H 0 1 N N N -48.879 57.807 -4.288 -3.932 -4.534 -0.331 H40 2WA 80 2WA H41 H41 H 0 1 N N N -50.992 58.684 -4.545 -2.489 -2.604 -1.950 H41 2WA 81 2WA H42 H42 H 0 1 N N N -47.743 60.135 -4.999 -4.116 -2.623 1.291 H42 2WA 82 2WA H43 H43 H 0 1 N N N -49.468 60.632 -5.061 -3.412 -1.552 0.055 H43 2WA 83 2WA H44 H44 H 0 1 N N N -49.015 61.090 -2.841 -5.273 -2.106 -1.486 H44 2WA 84 2WA H45 H45 H 0 1 N N N -49.543 59.380 -2.692 -5.978 -3.177 -0.251 H45 2WA 85 2WA H46 H46 H 0 1 N N N -47.538 59.556 -1.369 -6.203 -1.249 1.292 H46 2WA 86 2WA H47 H47 H 0 1 N N N -47.043 58.735 -2.888 -5.498 -0.178 0.057 H47 2WA 87 2WA H48 H48 H 0 1 N N N -46.021 60.767 -3.758 -7.360 -0.732 -1.485 H48 2WA 88 2WA H49 H49 H 0 1 N N N -46.753 61.769 -2.460 -8.064 -1.803 -0.250 H49 2WA 89 2WA H50 H50 H 0 1 N N N -45.228 59.727 -1.134 -8.289 0.125 1.293 H50 2WA 90 2WA H51 H51 H 0 1 N N N -44.195 60.334 -2.472 -7.585 1.196 0.058 H51 2WA 91 2WA H52 H52 H 0 1 N N N -44.314 62.612 -1.642 -9.447 0.642 -1.483 H52 2WA 92 2WA H53 H53 H 0 1 N N N -45.596 62.181 -0.460 -10.151 -0.429 -0.248 H53 2WA 93 2WA H54 H54 H 0 1 N N N -42.778 62.233 -0.066 -10.376 1.499 1.295 H54 2WA 94 2WA H55 H55 H 0 1 N N N -44.054 61.706 1.083 -9.672 2.570 0.060 H55 2WA 95 2WA H56 H56 H 0 1 N N N -43.742 59.602 0.674 -11.533 2.016 -1.482 H56 2WA 96 2WA H57 H57 H 0 1 N N N -42.895 59.915 -0.879 -12.238 0.945 -0.247 H57 2WA 97 2WA H58 H58 H 0 1 N N N -41.813 59.460 1.772 -12.463 2.873 1.296 H58 2WA 98 2WA H59 H59 H 0 1 N N N -40.982 59.522 0.181 -11.759 3.944 0.061 H59 2WA 99 2WA H60 H60 H 0 1 N N N -40.935 62.042 0.367 -13.620 3.390 -1.480 H60 2WA 100 2WA H61 H61 H 0 1 N N N -41.626 61.894 2.018 -14.324 2.319 -0.245 H61 2WA 101 2WA H62 H62 H 0 1 N N N -39.287 60.156 1.696 -14.549 4.247 1.298 H62 2WA 102 2WA H63 H63 H 0 1 N N N -39.602 61.443 2.909 -13.845 5.318 0.063 H63 2WA 103 2WA H64 H64 H 0 1 N N N -38.881 63.155 1.212 -15.707 4.765 -1.479 H64 2WA 104 2WA H65 H65 H 0 1 N N N -38.462 61.817 0.089 -16.411 3.694 -0.244 H65 2WA 105 2WA H66 H66 H 0 1 N N N -37.034 61.011 2.261 -16.636 5.622 1.299 H66 2WA 106 2WA H67 H67 H 0 1 N N N -37.044 62.780 2.572 -15.932 6.692 0.064 H67 2WA 107 2WA H68 H68 H 0 1 N N N -35.024 62.104 1.296 -17.793 6.139 -1.477 H68 2WA 108 2WA H69 H69 H 0 1 N N N -36.065 61.413 0.005 -18.498 5.068 -0.242 H69 2WA 109 2WA H70 H70 H 0 1 N N N -36.075 63.182 0.316 -18.408 6.822 0.047 H70 2WA 110 # 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 2WA CBE CBD SING N N 1 2WA CBD CBC SING N N 2 2WA CBC CBB SING N N 3 2WA CBB CBA SING N N 4 2WA CBA CAZ SING N N 5 2WA CAZ CAY SING N N 6 2WA CAY CAX SING N N 7 2WA OAD CAO SING N N 8 2WA OAK CAL SING N N 9 2WA CAR CAS SING N N 10 2WA CAR CAQ SING N N 11 2WA CAX CAW SING N N 12 2WA CAS CAT SING N N 13 2WA OAN CAO SING N N 14 2WA OAN CAM SING N N 15 2WA CAW CAV DOUB N E 16 2WA CAV CAU SING N N 17 2WA CAO CAP SING N N 18 2WA CAT CAU SING N N 19 2WA CAP CAQ SING N N 20 2WA CAL CAM SING N N 21 2WA CAM CBI SING N N 22 2WA CBI OBJ SING N N 23 2WA OBJ CBK SING N N 24 2WA OCC CBK SING N N 25 2WA CBK CBL SING N N 26 2WA CBL CBM SING N N 27 2WA CBM CBN SING N N 28 2WA CBO CBN SING N N 29 2WA CBO CBP SING N N 30 2WA CBP CBQ SING N N 31 2WA CBQ CBR SING N N 32 2WA CBR CBS SING N N 33 2WA CBS CBT SING N N 34 2WA CBY CBX SING N N 35 2WA CBT CBU SING N N 36 2WA CBW CBX SING N N 37 2WA CBW CBV SING N N 38 2WA CBU CBV SING N N 39 2WA CBE H1 SING N N 40 2WA CBE H2 SING N N 41 2WA CBE H3 SING N N 42 2WA CBD H4 SING N N 43 2WA CBD H5 SING N N 44 2WA CBC H6 SING N N 45 2WA CBC H7 SING N N 46 2WA CBB H8 SING N N 47 2WA CBB H9 SING N N 48 2WA CBA H10 SING N N 49 2WA CBA H11 SING N N 50 2WA CAZ H12 SING N N 51 2WA CAZ H13 SING N N 52 2WA CAY H14 SING N N 53 2WA CAY H15 SING N N 54 2WA CAX H16 SING N N 55 2WA CAX H17 SING N N 56 2WA CAW H18 SING N N 57 2WA CAV H19 SING N N 58 2WA CAU H20 SING N N 59 2WA CAU H21 SING N N 60 2WA CAT H22 SING N N 61 2WA CAT H23 SING N N 62 2WA CAS H24 SING N N 63 2WA CAS H25 SING N N 64 2WA CAR H26 SING N N 65 2WA CAR H27 SING N N 66 2WA CAQ H28 SING N N 67 2WA CAQ H29 SING N N 68 2WA CAP H30 SING N N 69 2WA CAP H31 SING N N 70 2WA CAO H32 SING N N 71 2WA OAD H33 SING N N 72 2WA CAM H34 SING N N 73 2WA CAL H35 SING N N 74 2WA CAL H36 SING N N 75 2WA OAK H37 SING N N 76 2WA CBI H38 SING N N 77 2WA CBI H39 SING N N 78 2WA CBK H40 SING N N 79 2WA OCC H41 SING N N 80 2WA CBL H42 SING N N 81 2WA CBL H43 SING N N 82 2WA CBM H44 SING N N 83 2WA CBM H45 SING N N 84 2WA CBN H46 SING N N 85 2WA CBN H47 SING N N 86 2WA CBO H48 SING N N 87 2WA CBO H49 SING N N 88 2WA CBP H50 SING N N 89 2WA CBP H51 SING N N 90 2WA CBQ H52 SING N N 91 2WA CBQ H53 SING N N 92 2WA CBR H54 SING N N 93 2WA CBR H55 SING N N 94 2WA CBS H56 SING N N 95 2WA CBS H57 SING N N 96 2WA CBT H58 SING N N 97 2WA CBT H59 SING N N 98 2WA CBU H60 SING N N 99 2WA CBU H61 SING N N 100 2WA CBV H62 SING N N 101 2WA CBV H63 SING N N 102 2WA CBW H64 SING N N 103 2WA CBW H65 SING N N 104 2WA CBX H66 SING N N 105 2WA CBX H67 SING N N 106 2WA CBY H68 SING N N 107 2WA CBY H69 SING N N 108 2WA CBY H70 SING N N 109 # 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 2WA SMILES ACDLabs 12.01 "OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC" 2WA InChI InChI 1.03 "InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1" 2WA InChIKey InChI 1.03 YLBOKUFLARRKAJ-FAMWHJLKSA-N 2WA SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCC" 2WA SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCC" 2WA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCC)O" 2WA SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCC)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 2WA "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol" 2WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E,1S)-1-[(2S)-1-oxidanyl-3-[(1S)-1-oxidanylpentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WA "Create component" 2014-01-29 RCSB 2WA "Initial release" 2014-05-14 RCSB #