data_78S # _chem_comp.id 78S _chem_comp.name "(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H35 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-23 _chem_comp.pdbx_modified_date 2017-09-15 _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 418.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78S _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 5GWV _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 78S CAC C1 C 0 1 N N N 36.796 19.819 19.598 -7.751 -1.067 1.760 CAC 78S 1 78S CAW C2 C 0 1 N N N 37.289 19.760 18.151 -8.214 -1.686 0.466 CAW 78S 2 78S CAD C3 C 0 1 N N N 38.759 19.451 17.862 -9.265 -2.766 0.482 CAD 78S 3 78S CAJ C4 C 0 1 N N N 36.346 20.135 17.006 -7.702 -1.286 -0.671 CAJ 78S 4 78S CAM C5 C 0 1 N N N 34.945 20.576 17.437 -6.651 -0.207 -0.687 CAM 78S 5 78S CAP C6 C 0 1 N N N 34.084 19.364 17.795 -5.411 -0.714 -1.426 CAP 78S 6 78S CAX C7 C 0 1 N N N 32.894 19.314 16.836 -4.359 0.366 -1.441 CAX 78S 7 78S CAE C8 C 0 1 N N N 33.146 19.077 15.347 -4.385 1.428 -2.510 CAE 78S 8 78S CAK C9 C 0 1 N N N 31.473 19.555 17.351 -3.423 0.381 -0.525 CAK 78S 9 78S CAN C10 C 0 1 N N N 30.370 19.463 16.292 -2.303 1.387 -0.609 CAN 78S 10 78S CAQ C11 C 0 1 N N N 30.320 20.716 15.413 -2.244 2.194 0.690 CAQ 78S 11 78S CAY C12 C 0 1 N N N 30.131 21.969 16.271 -1.125 3.199 0.606 CAY 78S 12 78S CAF C13 C 0 1 N N N 29.130 21.984 17.427 -1.370 4.549 -0.018 CAF 78S 13 78S CAL C14 C 0 1 N N N 30.951 23.228 15.987 0.061 2.900 1.076 CAL 78S 14 78S CAO C15 C 0 1 N N N 31.932 23.126 14.818 0.343 1.507 1.578 CAO 78S 15 78S OAU O1 O 0 1 N N N 32.327 24.447 14.440 1.592 1.055 1.051 OAU 78S 16 78S CBA C16 C 0 1 N N R 31.237 25.084 13.769 1.956 -0.262 1.469 CBA 78S 17 78S CAZ C17 C 0 1 N N N 30.601 26.130 14.689 1.412 -1.268 0.487 CAZ 78S 18 78S OAI O2 O 0 1 N N N 29.382 25.998 14.932 0.856 -0.892 -0.518 OAI 78S 19 78S OAG O3 O 0 1 N N N 31.369 26.960 15.223 1.545 -2.582 0.729 OAG 78S 20 78S CAR C18 C 0 1 N N N 31.760 25.735 12.487 3.481 -0.377 1.524 CAR 78S 21 78S OAV O4 O 0 1 N N N 31.232 27.057 12.356 4.017 -0.236 0.207 OAV 78S 22 78S PBB P1 P 0 1 N N N 30.307 27.446 11.095 5.594 -0.304 -0.109 PBB 78S 23 78S OAT O5 O 0 1 N N N 30.100 29.043 11.179 5.844 0.024 -1.666 OAT 78S 24 78S CAB C19 C 0 1 N N N 30.017 29.702 12.446 7.149 0.145 -2.236 CAB 78S 25 78S OAH O6 O 0 1 N N N 29.017 26.717 11.090 6.308 0.689 0.725 OAH 78S 26 78S OAS O7 O 0 1 N N N 31.204 27.167 9.785 6.146 -1.779 0.224 OAS 78S 27 78S CAA C20 C 0 1 N N N 32.632 27.169 9.864 5.654 -2.957 -0.419 CAA 78S 28 78S H1 H1 H 0 1 N N N 37.608 19.517 20.275 -8.285 -1.523 2.593 H1 78S 29 78S H2 H2 H 0 1 N N N 36.483 20.846 19.837 -6.680 -1.233 1.880 H2 78S 30 78S H3 H3 H 0 1 N N N 35.942 19.137 19.722 -7.952 0.004 1.742 H3 78S 31 78S H4 H4 H 0 1 N N N 39.274 19.204 18.802 -10.253 -2.311 0.406 H4 78S 32 78S H5 H5 H 0 1 N N N 38.825 18.596 17.173 -9.109 -3.437 -0.362 H5 78S 33 78S H6 H6 H 0 1 N N N 39.235 20.330 17.403 -9.194 -3.329 1.412 H6 78S 34 78S H7 H7 H 0 1 N N N 36.647 20.092 15.970 -8.034 -1.730 -1.598 H7 78S 35 78S H8 H8 H 0 1 N N N 35.027 21.233 18.316 -7.042 0.674 -1.195 H8 78S 36 78S H9 H9 H 0 1 N N N 34.469 21.126 16.611 -6.382 0.054 0.337 H9 78S 37 78S H10 H10 H 0 1 N N N 33.723 19.458 18.830 -5.019 -1.595 -0.917 H10 78S 38 78S H11 H11 H 0 1 N N N 34.679 18.444 17.696 -5.679 -0.974 -2.450 H11 78S 39 78S H12 H12 H 0 1 N N N 34.222 18.925 15.176 -3.497 1.336 -3.135 H12 78S 40 78S H13 H13 H 0 1 N N N 32.593 18.184 15.019 -5.276 1.303 -3.125 H13 78S 41 78S H14 H14 H 0 1 N N N 32.804 19.951 14.774 -4.400 2.413 -2.044 H14 78S 42 78S H15 H15 H 0 1 N N N 31.263 19.774 18.387 -3.453 -0.327 0.290 H15 78S 43 78S H16 H16 H 0 1 N N N 29.400 19.344 16.797 -1.357 0.866 -0.756 H16 78S 44 78S H17 H17 H 0 1 N N N 30.561 18.588 15.654 -2.481 2.060 -1.447 H17 78S 45 78S H18 H18 H 0 1 N N N 29.479 20.630 14.709 -3.190 2.714 0.837 H18 78S 46 78S H19 H19 H 0 1 N N N 31.262 20.801 14.851 -2.066 1.520 1.528 H19 78S 47 78S H20 H20 H 0 1 N N N 29.146 22.970 17.914 -1.697 5.250 0.750 H20 78S 48 78S H21 H21 H 0 1 N N N 28.120 21.782 17.040 -0.447 4.912 -0.472 H21 78S 49 78S H22 H22 H 0 1 N N N 29.404 21.210 18.159 -2.141 4.461 -0.783 H22 78S 50 78S H23 H23 H 0 1 N N N 30.845 24.129 16.573 0.836 3.651 1.103 H23 78S 51 78S H24 H24 H 0 1 N N N 31.445 22.627 13.967 0.389 1.516 2.667 H24 78S 52 78S H25 H25 H 0 1 N N N 32.816 22.548 15.125 -0.452 0.836 1.253 H25 78S 53 78S H26 H26 H 0 1 N N N 30.473 24.340 13.500 1.541 -0.458 2.457 H26 78S 54 78S H27 H27 H 0 1 N N N 30.884 27.484 15.850 1.180 -3.189 0.071 H27 78S 55 78S H28 H28 H 0 1 N N N 31.450 25.132 11.621 3.881 0.408 2.165 H28 78S 56 78S H29 H29 H 0 1 N N N 32.858 25.784 12.526 3.757 -1.352 1.926 H29 78S 57 78S H30 H30 H 0 1 N N N 29.877 30.782 12.290 7.690 0.950 -1.738 H30 78S 58 78S H31 H31 H 0 1 N N N 29.165 29.300 13.013 7.691 -0.792 -2.105 H31 78S 59 78S H32 H32 H 0 1 N N N 30.946 29.531 13.010 7.062 0.369 -3.299 H32 78S 60 78S H33 H33 H 0 1 N N N 33.055 26.960 8.870 6.178 -3.829 -0.029 H33 78S 61 78S H34 H34 H 0 1 N N N 32.979 28.154 10.210 4.586 -3.058 -0.226 H34 78S 62 78S H35 H35 H 0 1 N N N 32.961 26.395 10.573 5.823 -2.882 -1.493 H35 78S 63 # 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 78S OAS CAA SING N N 1 78S OAS PBB SING N N 2 78S OAH PBB DOUB N N 3 78S PBB OAT SING N N 4 78S PBB OAV SING N N 5 78S OAT CAB SING N N 6 78S OAV CAR SING N N 7 78S CAR CBA SING N N 8 78S CBA OAU SING N N 9 78S CBA CAZ SING N N 10 78S OAU CAO SING N N 11 78S CAZ OAI DOUB N N 12 78S CAZ OAG SING N N 13 78S CAO CAL SING N N 14 78S CAE CAX SING N N 15 78S CAQ CAY SING N N 16 78S CAQ CAN SING N N 17 78S CAL CAY DOUB N Z 18 78S CAY CAF SING N N 19 78S CAN CAK SING N N 20 78S CAX CAK DOUB N E 21 78S CAX CAP SING N N 22 78S CAJ CAM SING N N 23 78S CAJ CAW DOUB N N 24 78S CAM CAP SING N N 25 78S CAD CAW SING N N 26 78S CAW CAC SING N N 27 78S CAC H1 SING N N 28 78S CAC H2 SING N N 29 78S CAC H3 SING N N 30 78S CAD H4 SING N N 31 78S CAD H5 SING N N 32 78S CAD H6 SING N N 33 78S CAJ H7 SING N N 34 78S CAM H8 SING N N 35 78S CAM H9 SING N N 36 78S CAP H10 SING N N 37 78S CAP H11 SING N N 38 78S CAE H12 SING N N 39 78S CAE H13 SING N N 40 78S CAE H14 SING N N 41 78S CAK H15 SING N N 42 78S CAN H16 SING N N 43 78S CAN H17 SING N N 44 78S CAQ H18 SING N N 45 78S CAQ H19 SING N N 46 78S CAF H20 SING N N 47 78S CAF H21 SING N N 48 78S CAF H22 SING N N 49 78S CAL H23 SING N N 50 78S CAO H24 SING N N 51 78S CAO H25 SING N N 52 78S CBA H26 SING N N 53 78S OAG H27 SING N N 54 78S CAR H28 SING N N 55 78S CAR H29 SING N N 56 78S CAB H30 SING N N 57 78S CAB H31 SING N N 58 78S CAB H32 SING N N 59 78S CAA H33 SING N N 60 78S CAA H34 SING N N 61 78S CAA H35 SING N N 62 # 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 78S InChI InChI 1.03 "InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13-/t19-/m1/s1" 78S InChIKey InChI 1.03 SUINKCORNPNGEZ-MQDURZRJSA-N 78S SMILES_CANONICAL CACTVS 3.385 "CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C(C)/CCC=C(C)C)C(O)=O" 78S SMILES CACTVS 3.385 "CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O" 78S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C" 78S SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)O)C)C)C" # 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 78S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78S "Create component" 2016-09-23 PDBJ 78S "Initial release" 2017-09-20 RCSB #