data_PS7 # _chem_comp.id PS7 _chem_comp.name "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H52 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 586.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PS7 _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 3ADZ _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 PS7 CAA CAA C 0 1 N N N 13.964 56.216 42.414 -6.044 6.481 -1.256 CAA PS7 1 PS7 CAB CAB C 0 1 N N N 12.668 53.990 41.934 -8.576 6.546 -1.887 CAB PS7 2 PS7 CAC CAC C 0 1 N N N 9.176 60.778 37.892 -3.736 -4.564 -3.436 CAC PS7 3 PS7 CAD CAD C 0 1 N N N 11.213 60.683 39.513 -5.727 -6.239 -3.646 CAD PS7 4 PS7 CAE CAE C 0 1 N N N 17.511 50.149 40.616 -4.981 0.735 0.027 CAE PS7 5 PS7 CAF CAF C 0 1 N N N 14.927 58.172 39.120 -1.597 -5.482 2.075 CAF PS7 6 PS7 CAG CAG C 0 1 N N N 19.476 50.567 37.208 -0.423 1.693 3.778 CAG PS7 7 PS7 CAH CAH C 0 1 N N N 19.222 56.003 36.011 1.643 -2.228 2.720 CAH PS7 8 PS7 OAI OAI O 0 1 N N N 24.584 54.744 41.478 7.378 2.135 -3.284 OAI PS7 9 PS7 OAJ OAJ O 0 1 N N N 22.269 52.210 40.660 6.379 -0.956 0.123 OAJ PS7 10 PS7 OAK OAK O 0 1 N N N 23.820 54.404 38.995 8.234 0.081 -2.094 OAK PS7 11 PS7 OAL OAL O 0 1 N N N 23.613 56.731 40.204 8.655 2.313 -0.993 OAL PS7 12 PS7 OAM OAM O 0 1 N N N 20.174 53.459 41.600 6.247 1.123 1.548 OAM PS7 13 PS7 CAN CAN C 0 1 N N N 14.931 54.367 40.905 -7.416 4.463 -1.360 CAN PS7 14 PS7 CAO CAO C 0 1 N N N 11.389 59.817 37.083 -4.298 -6.151 -1.668 CAO PS7 15 PS7 CAP CAP C 0 1 N N N 16.159 50.678 38.548 -4.444 2.546 1.574 CAP PS7 16 PS7 CAQ CAQ C 0 1 N N N 15.027 56.719 37.018 -2.259 -3.272 1.276 CAQ PS7 17 PS7 CAR CAR C 0 1 N N N 17.878 52.326 36.280 -0.114 1.014 1.454 CAR PS7 18 PS7 CAS CAS C 0 1 N N N 14.933 53.140 40.225 -6.189 3.682 -0.967 CAS PS7 19 PS7 CAT CAT C 0 1 N N N 12.721 59.392 37.115 -3.144 -5.588 -0.879 CAT PS7 20 PS7 CAU CAU C 0 1 N N N 16.482 49.518 37.853 -3.268 1.724 2.035 CAU PS7 21 PS7 CAV CAV C 0 1 N N N 16.374 56.360 37.194 -1.035 -2.721 1.961 CAV PS7 22 PS7 CAW CAW C 0 1 N N N 16.277 52.444 40.399 -6.492 2.849 0.280 CAW PS7 23 PS7 CAX CAX C 0 1 N N N 12.830 57.921 37.535 -3.641 -5.125 0.492 CAX PS7 24 PS7 CAY CAY C 0 1 N N N 17.054 49.928 36.485 -1.981 2.533 1.860 CAY PS7 25 PS7 CAZ CAZ C 0 1 N N N 20.122 54.570 38.483 3.449 -0.536 1.127 CAZ PS7 26 PS7 CBA CBA C 0 1 N N N 16.813 55.087 36.443 -0.231 -1.876 0.970 CBA PS7 27 PS7 OBB OBB O 0 1 N N N 20.750 53.431 39.064 4.169 0.262 0.186 OBB PS7 28 PS7 OBC OBC O 0 1 N N N 22.093 54.844 40.801 6.247 1.260 -1.078 OBC PS7 29 PS7 CBD CBD C 0 1 N N N 13.899 54.868 41.688 -7.349 5.765 -1.494 CBD PS7 30 PS7 CBE CBE C 0 1 N N N 10.633 60.358 38.124 -4.573 -5.675 -2.857 CBE PS7 31 PS7 CBF CBF C 0 1 N N N 16.571 51.054 39.819 -5.265 2.067 0.672 CBF PS7 32 PS7 CBG CBG C 0 1 N N N 14.284 57.545 37.863 -2.487 -4.561 1.280 CBG PS7 33 PS7 CBH CBH C 0 1 N N N 18.135 50.999 36.619 -0.805 1.711 2.320 CBH PS7 34 PS7 CBI CBI C 0 1 N N R 18.907 53.450 36.458 1.063 0.192 1.914 CBI PS7 35 PS7 CBJ CBJ C 0 1 N N R 18.801 54.143 37.822 1.950 -0.437 0.838 CBJ PS7 36 PS7 CBK CBK C 0 1 N N R 18.341 54.874 36.550 1.011 -1.317 1.666 CBK PS7 37 PS7 PBL PBL P 0 1 N N N 23.602 55.140 40.267 7.642 1.418 -1.867 PBL PS7 38 PS7 PBM PBM P 0 1 N N N 21.387 53.411 40.573 5.774 0.393 0.193 PBM PS7 39 PS7 HAA HAA H 0 1 N N N 14.896 56.734 42.144 -6.183 7.550 -1.414 HAA PS7 40 PS7 HAAA HAAA H 0 0 N N N 13.103 56.833 42.118 -5.715 6.304 -0.232 HAAA PS7 41 PS7 HAAB HAAB H 0 0 N N N 13.939 56.048 43.501 -5.292 6.105 -1.949 HAAB PS7 42 PS7 HAB HAB H 0 1 N N N 12.758 53.061 41.352 -8.628 6.619 -2.973 HAB PS7 43 PS7 HABA HABA H 0 0 N N N 12.599 53.747 43.005 -9.465 6.037 -1.514 HABA PS7 44 PS7 HABB HABB H 0 0 N N N 11.763 54.532 41.622 -8.523 7.546 -1.457 HABB PS7 45 PS7 HAC HAC H 0 1 N N N 8.871 60.498 36.873 -4.113 -4.302 -4.425 HAC PS7 46 PS7 HACA HACA H 0 0 N N N 8.528 60.270 38.621 -3.789 -3.692 -2.784 HACA PS7 47 PS7 HACB HACB H 0 0 N N N 9.084 61.867 38.015 -2.701 -4.894 -3.518 HACB PS7 48 PS7 HAD HAD H 0 1 N N N 12.256 60.339 39.565 -5.377 -7.069 -4.259 HAD PS7 49 PS7 HADA HADA H 0 0 N N N 11.177 61.770 39.680 -6.497 -6.593 -2.960 HADA PS7 50 PS7 HADB HADB H 0 0 N N N 10.620 60.173 40.286 -6.142 -5.462 -4.288 HADB PS7 51 PS7 HAE HAE H 0 1 N N N 17.724 50.610 41.592 -4.971 -0.043 0.790 HAE PS7 52 PS7 HAEA HAEA H 0 0 N N N 17.034 49.170 40.770 -5.756 0.515 -0.707 HAEA PS7 53 PS7 HAEB HAEB H 0 0 N N N 18.451 50.016 40.060 -4.011 0.771 -0.468 HAEB PS7 54 PS7 HAF HAF H 0 1 N N N 14.181 58.785 39.647 -1.562 -5.148 3.112 HAF PS7 55 PS7 HAFA HAFA H 0 0 N N N 15.283 57.373 39.787 -1.992 -6.496 2.032 HAFA PS7 56 PS7 HAFB HAFB H 0 0 N N N 15.776 58.805 38.821 -0.591 -5.466 1.654 HAFB PS7 57 PS7 HAG HAG H 0 1 N N N 19.461 49.484 37.399 0.290 2.492 3.978 HAG PS7 58 PS7 HAGA HAGA H 0 0 N N N 20.282 50.803 36.497 -1.314 1.840 4.389 HAGA PS7 59 PS7 HAGB HAGB H 0 0 N N N 19.651 51.103 38.152 0.030 0.732 4.023 HAGB PS7 60 PS7 HAH HAH H 0 1 N N N 20.281 55.737 36.142 2.332 -2.921 2.236 HAH PS7 61 PS7 HAHA HAHA H 0 0 N N N 19.012 56.153 34.942 2.187 -1.623 3.445 HAHA PS7 62 PS7 HAHB HAHB H 0 0 N N N 19.006 56.931 36.561 0.861 -2.790 3.230 HAHB PS7 63 PS7 HOAI HOAI H 0 0 N N N 25.186 54.068 41.190 8.176 2.263 -3.815 HOAI PS7 64 PS7 HOAL HOAL H 0 0 N N N 23.766 57.012 39.310 8.331 3.204 -0.805 HOAL PS7 65 PS7 HOAM HOAM H 0 0 N N N 20.188 52.680 42.144 5.887 2.014 1.660 HOAM PS7 66 PS7 HAN HAN H 0 1 N N N 15.815 54.980 40.811 -8.351 3.950 -1.530 HAN PS7 67 PS7 HAO HAO H 0 1 N N N 10.882 59.714 36.135 -4.898 -6.948 -1.253 HAO PS7 68 PS7 HAP HAP H 0 1 N N N 15.508 51.371 38.036 -4.611 3.530 1.988 HAP PS7 69 PS7 HAQ HAQ H 0 1 N N N 14.521 56.320 36.151 -2.947 -2.603 0.780 HAQ PS7 70 PS7 HAR HAR H 0 1 N N N 16.909 52.575 35.873 -0.387 1.027 0.409 HAR PS7 71 PS7 HAS HAS H 0 1 N N N 14.138 52.499 40.633 -5.902 3.021 -1.785 HAS PS7 72 PS7 HASA HASA H 0 0 N N N 14.754 53.319 39.155 -5.372 4.372 -0.753 HASA PS7 73 PS7 HAT HAT H 0 1 N N N 13.155 59.507 36.111 -2.383 -6.357 -0.749 HAT PS7 74 PS7 HATA HATA H 0 0 N N N 13.273 60.010 37.839 -2.717 -4.741 -1.416 HATA PS7 75 PS7 HAU HAU H 0 1 N N N 17.230 48.939 38.415 -3.394 1.466 3.086 HAU PS7 76 PS7 HAUA HAUA H 0 0 N N N 15.582 48.900 37.714 -3.207 0.812 1.442 HAUA PS7 77 PS7 HAV HAV H 0 1 N N N 16.992 57.193 36.828 -1.339 -2.100 2.804 HAV PS7 78 PS7 HAVA HAVA H 0 0 N N N 16.536 56.186 38.268 -0.418 -3.544 2.320 HAVA PS7 79 PS7 HAW HAW H 0 1 N N N 17.014 53.115 39.933 -6.779 3.509 1.098 HAW PS7 80 PS7 HAWA HAWA H 0 0 N N N 16.411 52.339 41.486 -7.308 2.159 0.066 HAWA PS7 81 PS7 HAX HAX H 0 1 N N N 12.209 57.758 38.428 -4.402 -4.356 0.361 HAX PS7 82 PS7 HAXA HAXA H 0 0 N N N 12.475 57.287 36.709 -4.069 -5.972 1.028 HAXA PS7 83 PS7 HAY HAY H 0 1 N N N 17.494 49.041 36.007 -1.854 2.791 0.809 HAY PS7 84 PS7 HAYA HAYA H 0 0 N N N 16.237 50.328 35.867 -2.042 3.445 2.453 HAYA PS7 85 PS7 HAZ HAZ H 0 1 N N N 19.917 55.315 39.266 3.767 -1.575 1.041 HAZ PS7 86 PS7 HAZA HAZA H 0 0 N N N 20.787 55.009 37.725 3.649 -0.177 2.136 HAZA PS7 87 PS7 HBA HBA H 0 1 N N N 16.300 54.219 36.883 0.073 -2.497 0.127 HBA PS7 88 PS7 HBAA HBAA H 0 0 N N N 16.541 55.187 35.382 -0.848 -1.053 0.611 HBAA PS7 89 PS7 HBI HBI H 0 1 N N N 19.704 52.985 35.859 1.547 0.536 2.828 HBI PS7 90 PS7 HBJ HBJ H 0 1 N N N 18.328 53.917 38.789 1.683 -0.257 -0.203 HBJ PS7 91 # 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 PS7 CAA CBD SING N N 1 PS7 CAB CBD SING N N 2 PS7 CAC CBE SING N N 3 PS7 CAD CBE SING N N 4 PS7 CAE CBF SING N N 5 PS7 CAF CBG SING N N 6 PS7 CAG CBH SING N N 7 PS7 CAH CBK SING N N 8 PS7 OAI PBL SING N N 9 PS7 OAJ PBM DOUB N N 10 PS7 OAK PBL DOUB N N 11 PS7 OAL PBL SING N N 12 PS7 OAM PBM SING N N 13 PS7 CAN CAS SING N N 14 PS7 CAN CBD DOUB N N 15 PS7 CAO CAT SING N N 16 PS7 CAO CBE DOUB N N 17 PS7 CAP CAU SING N N 18 PS7 CAP CBF DOUB N N 19 PS7 CAQ CAV SING N N 20 PS7 CAQ CBG DOUB N N 21 PS7 CAR CBH DOUB N N 22 PS7 CAR CBI SING N N 23 PS7 CAS CAW SING N N 24 PS7 CAT CAX SING N N 25 PS7 CAU CAY SING N N 26 PS7 CAV CBA SING N N 27 PS7 CAW CBF SING N N 28 PS7 CAX CBG SING N N 29 PS7 CAY CBH SING N N 30 PS7 CAZ OBB SING N N 31 PS7 CAZ CBJ SING N N 32 PS7 CBA CBK SING N N 33 PS7 OBB PBM SING N N 34 PS7 OBC PBL SING N N 35 PS7 OBC PBM SING N N 36 PS7 CBI CBJ SING N N 37 PS7 CBI CBK SING N N 38 PS7 CBJ CBK SING N N 39 PS7 CAA HAA SING N N 40 PS7 CAA HAAA SING N N 41 PS7 CAA HAAB SING N N 42 PS7 CAB HAB SING N N 43 PS7 CAB HABA SING N N 44 PS7 CAB HABB SING N N 45 PS7 CAC HAC SING N N 46 PS7 CAC HACA SING N N 47 PS7 CAC HACB SING N E 48 PS7 CAD HAD SING N N 49 PS7 CAD HADA SING N N 50 PS7 CAD HADB SING N E 51 PS7 CAE HAE SING N N 52 PS7 CAE HAEA SING N E 53 PS7 CAE HAEB SING N N 54 PS7 CAF HAF SING N N 55 PS7 CAF HAFA SING N N 56 PS7 CAF HAFB SING N N 57 PS7 CAG HAG SING N N 58 PS7 CAG HAGA SING N N 59 PS7 CAG HAGB SING N N 60 PS7 CAH HAH SING N N 61 PS7 CAH HAHA SING N N 62 PS7 CAH HAHB SING N N 63 PS7 OAI HOAI SING N N 64 PS7 OAL HOAL SING N N 65 PS7 OAM HOAM SING N N 66 PS7 CAN HAN SING N N 67 PS7 CAO HAO SING N N 68 PS7 CAP HAP SING N N 69 PS7 CAQ HAQ SING N N 70 PS7 CAR HAR SING N N 71 PS7 CAS HAS SING N N 72 PS7 CAS HASA SING N N 73 PS7 CAT HAT SING N N 74 PS7 CAT HATA SING N N 75 PS7 CAU HAU SING N N 76 PS7 CAU HAUA SING N N 77 PS7 CAV HAV SING N N 78 PS7 CAV HAVA SING N N 79 PS7 CAW HAW SING N N 80 PS7 CAW HAWA SING N N 81 PS7 CAX HAX SING N N 82 PS7 CAX HAXA SING N N 83 PS7 CAY HAY SING N N 84 PS7 CAY HAYA SING N N 85 PS7 CAZ HAZ SING N N 86 PS7 CAZ HAZA SING N N 87 PS7 CBA HBA SING N N 88 PS7 CBA HBAA SING N N 89 PS7 CBI HBI SING N N 90 PS7 CBJ HBJ SING N N 91 # 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 PS7 SMILES_CANONICAL CACTVS 3.352 "CC(C)=CCCC(/C)=C/CCC(/C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C" PS7 SMILES CACTVS 3.352 "CC(C)=CCCC(C)=CCCC(C)=C[CH]1[CH](CO[P](O)(=O)O[P](O)(O)=O)[C]1(C)CCC=C(C)CCC=C(C)C" PS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)CO[P@](=O)(O)OP(=O)(O)O)/C)/C)C" PS7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C" PS7 InChI InChI 1.03 "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1" PS7 InChIKey InChI 1.03 ATZKAUGGNMSCCY-VVFNRDJMSA-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 PS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PS7 "Create component" 2010-03-02 PDBJ PS7 "Modify descriptor" 2011-06-04 RCSB #