data_7B5 # _chem_comp.id 7B5 _chem_comp.name "methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H37 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _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 432.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B5 _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 5GWW _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 7B5 CAC C1 C 0 1 N N N 36.543 18.693 19.211 -7.943 0.454 -1.750 CAC 7B5 1 7B5 CAW C2 C 0 1 N N N 36.882 19.525 17.972 -8.363 1.302 -0.577 CAW 7B5 2 7B5 CAD C3 C 0 1 N N N 38.338 19.876 17.659 -9.415 2.367 -0.756 CAD 7B5 3 7B5 CAJ C4 C 0 1 N N N 35.772 20.008 17.037 -7.815 1.114 0.597 CAJ 7B5 4 7B5 CAM C5 C 0 1 N N N 34.343 19.608 17.413 -6.679 0.136 0.751 CAM 7B5 5 7B5 CAP C6 C 0 1 N N N 33.557 19.385 16.119 -5.475 0.846 1.375 CAP 7B5 6 7B5 CAX C7 C 0 1 N N N 32.053 19.531 16.356 -4.339 -0.132 1.528 CAX 7B5 7 7B5 CAE C8 C 0 1 N N N 31.499 19.696 17.775 -4.265 -1.016 2.746 CAE 7B5 8 7B5 CAK C9 C 0 1 N N N 31.117 19.521 15.144 -3.415 -0.213 0.603 CAK 7B5 9 7B5 CAN C10 C 0 1 N N N 29.619 19.658 15.426 -2.348 -1.273 0.694 CAN 7B5 10 7B5 CAQ C11 C 0 1 N N N 28.935 18.329 15.095 -2.344 -2.104 -0.590 CAQ 7B5 11 7B5 CAY C12 C 0 1 N N N 28.000 18.469 13.891 -1.277 -3.164 -0.499 CAY 7B5 12 7B5 CAF C13 C 0 1 N N N 27.968 19.762 13.073 -1.579 -4.482 0.168 CAF 7B5 13 7B5 CAL C14 C 0 1 N N N 27.079 17.308 13.509 -0.087 -2.941 -1.000 CAL 7B5 14 7B5 CAO C15 C 0 1 N N N 27.184 16.073 14.407 0.256 -1.580 -1.548 CAO 7B5 15 7B5 OAV O1 O 0 1 N N N 26.532 14.965 13.803 1.526 -1.168 -1.038 OAV 7B5 16 7B5 CBB C16 C 0 1 N N R 25.699 14.275 14.753 1.948 0.118 -1.499 CBB 7B5 17 7B5 CBA C17 C 0 1 N N N 24.454 13.692 14.061 1.452 1.179 -0.551 CBA 7B5 18 7B5 OAH O2 O 0 1 N N N 24.456 12.544 13.595 0.882 0.862 0.467 OAH 7B5 19 7B5 OAS O3 O 0 1 N N N 23.330 14.468 14.095 1.643 2.476 -0.836 OAS 7B5 20 7B5 CAA C18 C 0 1 N N N 22.227 13.885 13.393 1.140 3.444 0.122 CAA 7B5 21 7B5 CAR C19 C 0 1 N N N 26.503 13.196 15.495 3.476 0.161 -1.559 CAR 7B5 22 7B5 OAW O4 O 0 1 N N N 27.423 13.806 16.420 4.009 0.040 -0.239 OAW 7B5 23 7B5 PBC P1 P 0 1 N N N 27.558 13.264 17.932 5.588 0.047 0.073 PBC 7B5 24 7B5 OAU O5 O 0 1 N N N 26.103 13.506 18.576 5.827 -0.241 1.640 OAU 7B5 25 7B5 CAI C20 C 0 1 N N N 25.696 14.810 19.022 7.126 -0.401 2.212 CAI 7B5 26 7B5 OAI O6 O 0 1 N N N 28.612 13.978 18.690 6.254 -1.005 -0.728 OAI 7B5 27 7B5 OAT O7 O 0 1 N N N 27.716 11.663 17.920 6.205 1.484 -0.309 OAT 7B5 28 7B5 CAB C21 C 0 1 N N N 28.954 11.018 18.269 5.768 2.703 0.295 CAB 7B5 29 7B5 H1 H1 H 0 1 N N N 37.469 18.444 19.751 -8.566 0.691 -2.612 H1 7B5 30 7B5 H2 H2 H 0 1 N N N 35.878 19.271 19.870 -6.899 0.656 -1.989 H2 7B5 31 7B5 H3 H3 H 0 1 N N N 36.038 17.766 18.903 -8.060 -0.600 -1.496 H3 7B5 32 7B5 H4 H4 H 0 1 N N N 38.993 19.449 18.433 -9.751 2.374 -1.793 H4 7B5 33 7B5 H5 H5 H 0 1 N N N 38.612 19.462 16.677 -10.260 2.156 -0.101 H5 7B5 34 7B5 H6 H6 H 0 1 N N N 38.456 20.970 17.642 -8.993 3.340 -0.504 H6 7B5 35 7B5 H7 H7 H 0 1 N N N 35.985 20.599 16.159 -8.177 1.660 1.456 H7 7B5 36 7B5 H8 H8 H 0 1 N N N 33.874 20.410 18.001 -6.990 -0.685 1.396 H8 7B5 37 7B5 H9 H9 H 0 1 N N N 34.359 18.681 18.005 -6.402 -0.255 -0.228 H9 7B5 38 7B5 H10 H10 H 0 1 N N N 33.765 18.373 15.742 -5.163 1.668 0.729 H10 7B5 39 7B5 H11 H11 H 0 1 N N N 33.877 20.127 15.372 -5.752 1.238 2.353 H11 7B5 40 7B5 H12 H12 H 0 1 N N N 32.328 19.677 18.497 -5.061 -0.746 3.440 H12 7B5 41 7B5 H13 H13 H 0 1 N N N 30.968 20.656 17.852 -4.382 -2.058 2.446 H13 7B5 42 7B5 H14 H14 H 0 1 N N N 30.802 18.873 17.994 -3.299 -0.885 3.232 H14 7B5 43 7B5 H15 H15 H 0 1 N N N 31.496 19.422 14.138 -3.418 0.480 -0.226 H15 7B5 44 7B5 H16 H16 H 0 1 N N N 29.196 20.458 14.801 -1.375 -0.799 0.823 H16 7B5 45 7B5 H17 H17 H 0 1 N N N 29.463 19.901 16.487 -2.552 -1.921 1.546 H17 7B5 46 7B5 H18 H18 H 0 1 N N N 28.350 18.000 15.967 -3.317 -2.578 -0.720 H18 7B5 47 7B5 H19 H19 H 0 1 N N N 29.705 17.577 14.865 -2.140 -1.456 -1.442 H19 7B5 48 7B5 H20 H20 H 0 1 N N N 28.691 20.478 13.490 -1.958 -5.186 -0.572 H20 7B5 49 7B5 H21 H21 H 0 1 N N N 28.232 19.541 12.028 -0.667 -4.880 0.615 H21 7B5 50 7B5 H22 H22 H 0 1 N N N 26.958 20.196 13.112 -2.328 -4.332 0.945 H22 7B5 51 7B5 H23 H23 H 0 1 N N N 26.404 17.357 12.667 0.648 -3.732 -1.020 H23 7B5 52 7B5 H24 H24 H 0 1 N N N 28.245 15.828 14.564 0.300 -1.627 -2.636 H24 7B5 53 7B5 H25 H25 H 0 1 N N N 26.710 16.288 15.376 -0.507 -0.863 -1.245 H25 7B5 54 7B5 H26 H26 H 0 1 N N N 25.349 14.999 15.504 1.539 0.299 -2.493 H26 7B5 55 7B5 H27 H27 H 0 1 N N N 21.356 14.554 13.457 1.360 4.452 -0.229 H27 7B5 56 7B5 H28 H28 H 0 1 N N N 22.500 13.738 12.338 0.062 3.323 0.228 H28 7B5 57 7B5 H29 H29 H 0 1 N N N 21.977 12.914 13.845 1.620 3.283 1.087 H29 7B5 58 7B5 H30 H30 H 0 1 N N N 25.811 12.544 16.048 3.839 -0.662 -2.175 H30 7B5 59 7B5 H31 H31 H 0 1 N N N 27.067 12.597 14.765 3.796 1.108 -1.994 H31 7B5 60 7B5 H32 H32 H 0 1 N N N 24.674 14.757 19.426 7.031 -0.585 3.283 H32 7B5 61 7B5 H33 H33 H 0 1 N N N 26.383 15.160 19.806 7.629 -1.246 1.741 H33 7B5 62 7B5 H34 H34 H 0 1 N N N 25.719 15.511 18.175 7.709 0.505 2.050 H34 7B5 63 7B5 H35 H35 H 0 1 N N N 28.834 9.927 18.192 6.330 3.538 -0.124 H35 7B5 64 7B5 H36 H36 H 0 1 N N N 29.746 11.349 17.581 4.706 2.846 0.099 H36 7B5 65 7B5 H37 H37 H 0 1 N N N 29.228 11.285 19.300 5.936 2.656 1.371 H37 7B5 66 # 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 7B5 CAF CAY SING N N 1 7B5 CAA OAS SING N N 2 7B5 CAL CAY DOUB N Z 3 7B5 CAL CAO SING N N 4 7B5 OAH CBA DOUB N N 5 7B5 OAV CAO SING N N 6 7B5 OAV CBB SING N N 7 7B5 CAY CAQ SING N N 8 7B5 CBA OAS SING N N 9 7B5 CBA CBB SING N N 10 7B5 CBB CAR SING N N 11 7B5 CAQ CAN SING N N 12 7B5 CAK CAN SING N N 13 7B5 CAK CAX DOUB N E 14 7B5 CAR OAW SING N N 15 7B5 CAP CAX SING N N 16 7B5 CAP CAM SING N N 17 7B5 CAX CAE SING N N 18 7B5 OAW PBC SING N N 19 7B5 CAJ CAM SING N N 20 7B5 CAJ CAW DOUB N N 21 7B5 CAD CAW SING N N 22 7B5 OAT PBC SING N N 23 7B5 OAT CAB SING N N 24 7B5 PBC OAU SING N N 25 7B5 PBC OAI DOUB N N 26 7B5 CAW CAC SING N N 27 7B5 OAU CAI SING N N 28 7B5 CAC H1 SING N N 29 7B5 CAC H2 SING N N 30 7B5 CAC H3 SING N N 31 7B5 CAD H4 SING N N 32 7B5 CAD H5 SING N N 33 7B5 CAD H6 SING N N 34 7B5 CAJ H7 SING N N 35 7B5 CAM H8 SING N N 36 7B5 CAM H9 SING N N 37 7B5 CAP H10 SING N N 38 7B5 CAP H11 SING N N 39 7B5 CAE H12 SING N N 40 7B5 CAE H13 SING N N 41 7B5 CAE H14 SING N N 42 7B5 CAK H15 SING N N 43 7B5 CAN H16 SING N N 44 7B5 CAN H17 SING N N 45 7B5 CAQ H18 SING N N 46 7B5 CAQ H19 SING N N 47 7B5 CAF H20 SING N N 48 7B5 CAF H21 SING N N 49 7B5 CAF H22 SING N N 50 7B5 CAL H23 SING N N 51 7B5 CAO H24 SING N N 52 7B5 CAO H25 SING N N 53 7B5 CBB H26 SING N N 54 7B5 CAA H27 SING N N 55 7B5 CAA H28 SING N N 56 7B5 CAA H29 SING N N 57 7B5 CAR H30 SING N N 58 7B5 CAR H31 SING N N 59 7B5 CAI H32 SING N N 60 7B5 CAI H33 SING N N 61 7B5 CAI H34 SING N N 62 7B5 CAB H35 SING N N 63 7B5 CAB H36 SING N N 64 7B5 CAB H37 SING N N 65 # 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 7B5 InChI InChI 1.03 "InChI=1S/C21H37O7P/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27-20(21(22)24-5)16-28-29(23,25-6)26-7/h10,12,14,20H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14-/t20-/m1/s1" 7B5 InChIKey InChI 1.03 KGEZAZGNLOIEBB-KXPRUBRRSA-N 7B5 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](CO[P](=O)(OC)OC)OC\C=C(C)/CC\C=C(C)\CCC=C(C)C" 7B5 SMILES CACTVS 3.385 "COC(=O)[CH](CO[P](=O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C" 7B5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(OC)OC)C(=O)OC)/C)/C)C" 7B5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)OC)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 7B5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7B5 "Create component" 2016-09-28 PDBJ 7B5 "Initial release" 2017-09-20 RCSB #