data_3E9 # _chem_comp.id 3E9 _chem_comp.name "(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-11 _chem_comp.pdbx_modified_date 2014-08-15 _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 384.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3E9 _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 4OKZ _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 3E9 C1 C1 C 0 1 N N N -70.152 117.307 38.272 -1.575 1.111 0.078 C1 3E9 1 3E9 O1 O1 O 0 1 N N N -69.871 118.155 37.167 -2.586 0.105 -0.004 O1 3E9 2 3E9 C2 C2 C 0 1 N N N -70.922 116.131 37.712 -0.218 0.451 0.332 C2 3E9 3 3E9 C3 C3 C 0 1 N N S -71.418 115.222 38.868 0.864 1.528 0.419 C3 3E9 4 3E9 C4 C4 C 0 1 N N N -72.629 114.422 38.364 0.608 2.412 1.641 C4 3E9 5 3E9 C5 C5 C 0 1 N N N -70.321 114.297 39.382 2.236 0.863 0.548 C5 3E9 6 3E9 C6 C6 C 0 1 N N N -70.860 113.726 40.692 3.328 1.935 0.510 C6 3E9 7 3E9 C7 C7 C 0 1 N N N -70.333 114.615 41.831 4.679 1.280 0.637 C7 3E9 8 3E9 C8 C8 C 0 1 N N N -71.223 115.023 43.024 5.576 1.440 -0.304 C8 3E9 9 3E9 C10 C10 C 0 1 N N N -72.651 114.506 43.211 5.215 2.166 -1.574 C10 3E9 10 3E9 C9 C9 C 0 1 N N N -70.656 115.923 44.074 6.970 0.899 -0.116 C9 3E9 11 3E9 C11 C11 C 0 1 N N N -70.627 117.286 43.416 7.072 -0.484 -0.762 C11 3E9 12 3E9 C12 C12 C 0 1 N N N -69.166 117.573 43.090 8.466 -1.026 -0.574 C12 3E9 13 3E9 C13 C13 C 0 1 N N N -68.769 118.564 41.994 8.648 -2.163 0.050 C13 3E9 14 3E9 C14 C14 C 0 1 N N N -67.293 118.801 41.763 7.480 -2.865 0.694 C14 3E9 15 3E9 C15 C15 C 0 1 N N N -69.787 119.312 41.116 10.026 -2.769 0.124 C15 3E9 16 3E9 PA PA P 0 1 N N N -68.693 117.917 36.076 -4.139 0.441 -0.264 PA 3E9 17 3E9 O1A O1A O 0 1 N N N -68.082 119.365 35.709 -4.311 1.081 -1.732 O1A 3E9 18 3E9 O2A O2A O 0 1 N N N -69.290 117.409 34.891 -4.612 1.407 0.753 O2A 3E9 19 3E9 O3A O3A O 0 1 N N N -67.639 117.024 36.829 -5.006 -0.912 -0.164 O3A 3E9 20 3E9 PB PB P 0 1 N N N -66.224 116.828 36.244 -6.578 -1.225 -0.018 PB 3E9 21 3E9 O1B O1B O 0 1 N N N -65.639 118.323 36.289 -6.852 -2.773 -0.362 O1B 3E9 22 3E9 O2B O2B O 0 1 N N N -65.504 116.295 37.424 -7.048 -0.919 1.492 O2B 3E9 23 3E9 O3B O3B O 0 1 N N N -66.073 116.177 34.958 -7.341 -0.369 -0.954 O3B 3E9 24 3E9 H1 H1 H 0 1 N N N -69.216 116.964 38.738 -1.539 1.666 -0.860 H1 3E9 25 3E9 H2 H2 H 0 1 N N N -70.759 117.841 39.018 -1.806 1.793 0.895 H2 3E9 26 3E9 H3 H3 H 0 1 N N N -71.787 116.500 37.142 -0.255 -0.104 1.269 H3 3E9 27 3E9 H4 H4 H 0 1 N N N -70.266 115.550 37.047 0.013 -0.231 -0.486 H4 3E9 28 3E9 H5 H5 H 0 1 N N N -71.748 115.867 39.695 0.841 2.141 -0.483 H5 3E9 29 3E9 H6 H6 H 0 1 N N N -72.998 113.769 39.169 0.632 1.800 2.543 H6 3E9 30 3E9 H7 H7 H 0 1 N N N -73.426 115.116 38.060 1.380 3.179 1.703 H7 3E9 31 3E9 H8 H8 H 0 1 N N N -72.330 113.808 37.502 -0.369 2.885 1.549 H8 3E9 32 3E9 H9 H9 H 0 1 N N N -70.127 113.490 38.660 2.290 0.323 1.493 H9 3E9 33 3E9 H10 H10 H 0 1 N N N -69.393 114.860 39.560 2.382 0.167 -0.277 H10 3E9 34 3E9 H11 H11 H 0 1 N N N -71.960 113.738 40.683 3.274 2.475 -0.436 H11 3E9 35 3E9 H12 H12 H 0 1 N N N -70.506 112.693 40.826 3.183 2.631 1.335 H12 3E9 36 3E9 H13 H13 H 0 1 N N N -69.311 114.964 41.795 4.908 0.678 1.504 H13 3E9 37 3E9 H14 H14 H 0 1 N N N -73.080 114.935 44.129 5.328 3.240 -1.423 H14 3E9 38 3E9 H15 H15 H 0 1 N N N -73.264 114.802 42.347 5.874 1.840 -2.379 H15 3E9 39 3E9 H16 H16 H 0 1 N N N -72.636 113.409 43.292 4.181 1.943 -1.838 H16 3E9 40 3E9 H17 H17 H 0 1 N N N -71.298 115.934 44.967 7.688 1.572 -0.585 H17 3E9 41 3E9 H18 H18 H 0 1 N N N -69.642 115.604 44.356 7.189 0.819 0.949 H18 3E9 42 3E9 H19 H19 H 0 1 N N N -71.021 118.049 44.103 6.354 -1.158 -0.293 H19 3E9 43 3E9 H20 H20 H 0 1 N N N -71.228 117.277 42.495 6.853 -0.405 -1.827 H20 3E9 44 3E9 H21 H21 H 0 1 N N N -68.392 117.065 43.646 9.314 -0.476 -0.954 H21 3E9 45 3E9 H22 H22 H 0 1 N N N -66.709 118.194 42.470 6.966 -3.473 -0.051 H22 3E9 46 3E9 H23 H23 H 0 1 N N N -67.033 118.516 40.733 7.840 -3.505 1.499 H23 3E9 47 3E9 H24 H24 H 0 1 N N N -67.064 119.866 41.918 6.790 -2.125 1.099 H24 3E9 48 3E9 H25 H25 H 0 1 N N N -70.807 119.027 41.413 10.535 -2.407 1.017 H25 3E9 49 3E9 H26 H26 H 0 1 N N N -69.656 120.396 41.246 9.943 -3.855 0.168 H26 3E9 50 3E9 H27 H27 H 0 1 N N N -69.625 119.047 40.061 10.596 -2.484 -0.760 H27 3E9 51 3E9 H28 H28 H 0 1 N N N -68.252 119.559 34.795 -4.020 0.502 -2.450 H28 3E9 52 3E9 H29 H29 H 0 1 N N N -65.277 118.548 35.440 -7.781 -3.033 -0.294 H29 3E9 53 3E9 H30 H30 H 0 1 N N N -64.995 115.535 37.168 -6.589 -1.446 2.161 H30 3E9 54 # 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 3E9 O2A PA DOUB N N 1 3E9 O3B PB DOUB N N 2 3E9 O1A PA SING N N 3 3E9 PA O3A SING N N 4 3E9 PA O1 SING N N 5 3E9 PB O1B SING N N 6 3E9 PB O3A SING N N 7 3E9 PB O2B SING N N 8 3E9 O1 C1 SING N N 9 3E9 C2 C1 SING N N 10 3E9 C2 C3 SING N N 11 3E9 C4 C3 SING N N 12 3E9 C3 C5 SING N N 13 3E9 C5 C6 SING N N 14 3E9 C6 C7 SING N N 15 3E9 C15 C13 SING N N 16 3E9 C14 C13 SING N N 17 3E9 C7 C8 DOUB N E 18 3E9 C13 C12 DOUB N N 19 3E9 C8 C10 SING N N 20 3E9 C8 C9 SING N N 21 3E9 C12 C11 SING N N 22 3E9 C11 C9 SING N N 23 3E9 C1 H1 SING N N 24 3E9 C1 H2 SING N N 25 3E9 C2 H3 SING N N 26 3E9 C2 H4 SING N N 27 3E9 C3 H5 SING N N 28 3E9 C4 H6 SING N N 29 3E9 C4 H7 SING N N 30 3E9 C4 H8 SING N N 31 3E9 C5 H9 SING N N 32 3E9 C5 H10 SING N N 33 3E9 C6 H11 SING N N 34 3E9 C6 H12 SING N N 35 3E9 C7 H13 SING N N 36 3E9 C10 H14 SING N N 37 3E9 C10 H15 SING N N 38 3E9 C10 H16 SING N N 39 3E9 C9 H17 SING N N 40 3E9 C9 H18 SING N N 41 3E9 C11 H19 SING N N 42 3E9 C11 H20 SING N N 43 3E9 C12 H21 SING N N 44 3E9 C14 H22 SING N N 45 3E9 C14 H23 SING N N 46 3E9 C14 H24 SING N N 47 3E9 C15 H25 SING N N 48 3E9 C15 H26 SING N N 49 3E9 C15 H27 SING N N 50 3E9 O1A H28 SING N N 51 3E9 O1B H29 SING N N 52 3E9 O2B H30 SING N N 53 # 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 3E9 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCCC(C)CC\C=C(/C)CC\C=C(/C)C)O" 3E9 InChI InChI 1.03 "InChI=1S/C15H30O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+/t15-/m0/s1" 3E9 InChIKey InChI 1.03 UGQVBUXMCRXOIF-HNRFISLBSA-N 3E9 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C" 3E9 SMILES CACTVS 3.385 "C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)C" 3E9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O" 3E9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)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 3E9 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate" 3E9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phosphono [(3S,6E)-3,7,11-trimethyldodeca-6,10-dienyl] 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 3E9 "Create component" 2014-08-11 RCSB 3E9 "Initial release" 2014-08-20 RCSB #