data_2DE # _chem_comp.id 2DE _chem_comp.name "(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _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 368.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DE _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 3AQC _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 2DE C1 C1 C 0 1 N N N 111.772 56.814 81.737 -1.608 2.065 0.128 C1 2DE 1 2DE O1 O1 O 0 1 N N N 112.232 57.390 80.513 -2.387 0.894 0.384 O1 2DE 2 2DE C2 C2 C 0 1 N N N 111.440 57.877 82.763 -0.149 1.755 0.347 C2 2DE 3 2DE C3 C3 C 0 1 N N N 112.407 58.537 83.400 0.744 2.161 -0.521 C3 2DE 4 2DE C5 C5 C 0 1 N N N 112.079 59.592 84.435 2.202 1.852 -0.302 C5 2DE 5 2DE C6 C6 C 0 1 N N N 111.252 60.721 83.830 2.761 1.130 -1.530 C6 2DE 6 2DE C7 C7 C 0 1 N N N 111.572 62.018 84.538 4.219 0.821 -1.311 C7 2DE 7 2DE C8 C8 C 0 1 N N N 110.605 62.866 84.925 4.641 -0.418 -1.360 C8 2DE 8 2DE C9 C9 C 0 1 N N N 110.971 64.153 85.623 6.115 -0.717 -1.273 C9 2DE 9 2DE PA PA P 0 1 N N N 111.564 56.940 79.118 -3.991 0.861 0.248 PA 2DE 10 2DE PB PB P 0 1 N N N 110.177 54.549 79.582 -5.874 -1.424 0.104 PB 2DE 11 2DE C10 C10 C 0 1 N N N 109.164 62.542 84.668 3.651 -1.546 -1.502 C10 2DE 12 2DE C11 C11 C 0 1 N N N 110.157 64.289 86.901 6.487 -1.031 0.178 C11 2DE 13 2DE C12 C12 C 0 1 N N N 110.888 63.565 88.002 7.962 -1.330 0.264 C12 2DE 14 2DE C13 C13 C 0 1 N N N 110.647 63.847 89.287 8.719 -0.656 1.094 C13 2DE 15 2DE C14 C14 C 0 1 N N N 111.394 63.107 90.358 8.115 0.419 1.962 C14 2DE 16 2DE C15 C15 C 0 1 N N N 109.638 64.899 89.649 10.194 -0.954 1.181 C15 2DE 17 2DE O1A O1A O 0 1 N N N 112.510 57.284 77.991 -4.380 1.315 -1.106 O1A 2DE 18 2DE O1B O1B O 0 1 N N N 109.072 55.561 79.385 -6.244 -1.119 -1.297 O1B 2DE 19 2DE O2A O2A O 0 1 N N N 110.141 57.464 79.098 -4.643 1.837 1.349 O2A 2DE 20 2DE O2B O2B O 0 1 N N N 110.380 54.098 81.011 -5.642 -3.009 0.265 O2B 2DE 21 2DE O3A O3A O 0 1 N N N 111.540 55.341 79.261 -4.518 -0.642 0.482 O3A 2DE 22 2DE O3B O3B O 0 1 N N N 110.171 53.428 78.568 -7.058 -0.951 1.087 O3B 2DE 23 2DE H1 H1 H 0 1 N N N 110.866 56.224 81.532 -1.761 2.384 -0.903 H1 2DE 24 2DE H1A H1A H 0 1 N N N 112.563 56.166 82.142 -1.916 2.862 0.804 H1A 2DE 25 2DE H2 H2 H 0 1 N N N 110.407 58.103 82.981 0.160 1.200 1.220 H2 2DE 26 2DE H3 H3 H 0 1 N N N 113.440 58.316 83.174 0.435 2.717 -1.395 H3 2DE 27 2DE H5 H5 H 0 1 N N N 111.504 59.126 85.249 2.751 2.781 -0.146 H5 2DE 28 2DE H5A H5A H 0 1 N N N 113.018 60.009 84.828 2.311 1.214 0.575 H5A 2DE 29 2DE H6 H6 H 0 1 N N N 111.492 60.818 82.761 2.212 0.201 -1.687 H6 2DE 30 2DE H6A H6A H 0 1 N N N 110.182 60.494 83.947 2.652 1.768 -2.407 H6A 2DE 31 2DE H7 H7 H 0 1 N N N 112.603 62.269 84.737 4.917 1.621 -1.114 H7 2DE 32 2DE H9 H9 H 0 1 N N N 112.043 64.143 85.871 6.350 -1.575 -1.902 H9 2DE 33 2DE H9A H9A H 0 1 N N N 110.755 65.003 84.959 6.682 0.149 -1.613 H9A 2DE 34 2DE H10 H10 H 0 1 N N N 108.530 63.353 85.056 3.415 -1.691 -2.556 H10 2DE 35 2DE H10A H10A H 0 0 N N N 109.000 62.434 83.586 4.082 -2.461 -1.096 H10A 2DE 36 2DE H10B H10B H 0 0 N N N 108.904 61.600 85.174 2.740 -1.300 -0.956 H10B 2DE 37 2DE H11 H11 H 0 1 N N N 110.044 65.352 87.162 6.253 -0.173 0.807 H11 2DE 38 2DE H11A H11A H 0 0 N N N 109.160 63.847 86.759 5.921 -1.898 0.518 H11A 2DE 39 2DE H12 H12 H 0 1 N N N 111.616 62.808 87.750 8.395 -2.100 -0.357 H12 2DE 40 2DE H14 H14 H 0 1 N N N 111.071 63.466 91.346 7.349 -0.019 2.601 H14 2DE 41 2DE H14A H14A H 0 0 N N N 111.186 62.030 90.273 8.893 0.866 2.581 H14A 2DE 42 2DE H14B H14B H 0 0 N N N 112.473 63.282 90.240 7.668 1.186 1.330 H14B 2DE 43 2DE H15 H15 H 0 1 N N N 109.578 64.989 90.744 10.733 -0.330 0.468 H15 2DE 44 2DE H15A H15A H 0 0 N N N 109.944 65.864 89.218 10.548 -0.743 2.190 H15A 2DE 45 2DE H15B H15B H 0 0 N N N 108.653 64.615 89.250 10.366 -2.005 0.947 H15B 2DE 46 2DE HO2A HO2A H 0 0 N N N 109.535 56.741 79.214 -4.430 1.599 2.262 HO2A 2DE 47 2DE HO2B HO2B H 0 0 N N N 109.757 54.541 81.575 -6.420 -3.543 0.053 HO2B 2DE 48 2DE HO3B HO3B H 0 0 N N N 109.452 53.554 77.960 -6.883 -1.120 2.023 HO3B 2DE 49 # 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 2DE C1 O1 SING N N 1 2DE C1 C2 SING N N 2 2DE O1 PA SING N N 3 2DE C2 C3 DOUB N N 4 2DE C3 C5 SING N N 5 2DE C5 C6 SING N E 6 2DE C6 C7 SING N N 7 2DE C7 C8 DOUB N N 8 2DE C8 C9 SING N N 9 2DE C8 C10 SING N N 10 2DE C9 C11 SING N N 11 2DE PA O1A DOUB N N 12 2DE PA O2A SING N N 13 2DE PA O3A SING N N 14 2DE PB O1B DOUB N N 15 2DE PB O2B SING N E 16 2DE PB O3A SING N N 17 2DE PB O3B SING N N 18 2DE C11 C12 SING N N 19 2DE C12 C13 DOUB N N 20 2DE C13 C14 SING N N 21 2DE C13 C15 SING N N 22 2DE C1 H1 SING N N 23 2DE C1 H1A SING N N 24 2DE C2 H2 SING N N 25 2DE C3 H3 SING N N 26 2DE C5 H5 SING N N 27 2DE C5 H5A SING N N 28 2DE C6 H6 SING N N 29 2DE C6 H6A SING N N 30 2DE C7 H7 SING N N 31 2DE C9 H9 SING N N 32 2DE C9 H9A SING N N 33 2DE C10 H10 SING N N 34 2DE C10 H10A SING N N 35 2DE C10 H10B SING N N 36 2DE C11 H11 SING N N 37 2DE C11 H11A SING N N 38 2DE C12 H12 SING N N 39 2DE C14 H14 SING N N 40 2DE C14 H14A SING N N 41 2DE C14 H14B SING N N 42 2DE C15 H15 SING N N 43 2DE C15 H15A SING N N 44 2DE C15 H15B SING N N 45 2DE O2A HO2A SING N N 46 2DE O2B HO2B SING N N 47 2DE O3B HO3B SING N N 48 # 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 2DE SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OC/C=C/CC\C=C(/C)CC\C=C(/C)C)O" 2DE SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P](O)(O)=O" 2DE SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCCC=CCO[P](O)(=O)O[P](O)(O)=O" 2DE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CC/C=C/CO[P@](=O)(O)OP(=O)(O)O)/C)C" 2DE SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C)C" 2DE InChI InChI 1.03 "InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+" 2DE InChIKey InChI 1.03 AFSHNJXUHHFZPQ-XOBXVUKQSA-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 2DE "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" 2DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] 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 2DE "Create component" 2010-10-29 PDBJ 2DE "Modify descriptor" 2011-06-04 RCSB #