data_BUE # _chem_comp.id BUE _chem_comp.name "NerylNeryl pyrophosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H36 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-13 _chem_comp.pdbx_modified_date 2018-02-02 _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 450.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6EJK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BUE O34 O1 O 0 1 N N N 73.294 -23.257 26.741 -5.362 -1.045 0.362 O34 BUE 1 BUE P35 P1 P 0 1 N N N 73.758 -22.344 27.788 -4.101 -1.698 -0.055 P35 BUE 2 BUE O36 O2 O 0 1 N N N 73.562 -20.758 27.275 -3.318 -2.234 1.246 O36 BUE 3 BUE O37 O3 O 0 1 N N N 72.750 -22.696 28.795 -4.434 -2.936 -1.028 O37 BUE 4 BUE O38 O4 O 0 1 N N N 75.323 -22.761 28.300 -3.179 -0.634 -0.836 O38 BUE 5 BUE P39 P2 P 0 1 N N N 76.372 -22.045 29.418 -2.766 0.899 -0.565 P39 BUE 6 BUE O40 O5 O 0 1 N N N 76.066 -22.395 30.812 -4.010 1.859 -0.911 O40 BUE 7 BUE O41 O6 O 0 1 N N N 77.691 -22.658 29.350 -2.394 1.066 0.858 O41 BUE 8 BUE O42 O7 O 0 1 N N N 76.491 -20.410 29.170 -1.511 1.288 -1.496 O42 BUE 9 BUE C43 C1 C 0 1 N N N 77.642 -19.752 29.604 -0.843 2.549 -1.414 C43 BUE 10 BUE C44 C2 C 0 1 N N N 77.569 -19.668 31.121 0.280 2.588 -2.418 C44 BUE 11 BUE H1 H1 H 0 1 N N N 73.187 -20.751 26.402 -2.480 -2.674 1.048 H1 BUE 12 BUE H2 H2 H 0 1 N N N 72.170 -23.361 28.444 -4.987 -3.618 -0.623 H2 BUE 13 BUE H3 H3 H 0 1 N N N 76.793 -22.879 31.184 -4.308 1.802 -1.830 H3 BUE 14 BUE H4 H4 H 0 1 N N N 78.536 -20.317 29.301 -1.551 3.350 -1.629 H4 BUE 15 BUE H5 H5 H 0 1 N N N 77.683 -18.741 29.172 -0.438 2.681 -0.411 H5 BUE 16 BUE H6 H6 H 0 1 N N N 78.141 -19.784 32.030 0.117 2.232 -3.425 H6 BUE 17 BUE C1 C3 C 0 1 N N N ? ? ? 1.454 3.054 -2.070 C1 BUE 18 BUE C2 C4 C 0 1 N N N ? ? ? 2.592 3.041 -3.057 C2 BUE 19 BUE C15 C15 C 0 1 N N N ? ? ? 1.666 3.602 -0.683 C15 BUE 20 BUE H7 H7 H 0 1 N N N ? ? ? 2.593 3.973 -3.623 H7 BUE 21 BUE H8 H8 H 0 1 N N N ? ? ? 3.536 2.941 -2.522 H8 BUE 22 BUE H25 H25 H 0 1 N N N ? ? ? 2.373 4.430 -0.723 H25 BUE 23 BUE H26 H26 H 0 1 N N N ? ? ? 0.715 3.956 -0.283 H26 BUE 24 BUE C19 C19 C 0 1 N N N ? ? ? 2.221 2.500 0.222 C19 BUE 25 BUE C20 C20 C 0 1 N N N ? ? ? 2.433 3.049 1.610 C20 BUE 26 BUE C21 C21 C 0 1 N N N ? ? ? 1.888 2.451 2.640 C21 BUE 27 BUE C22 C22 C 0 1 N N N ? ? ? 2.174 2.944 4.035 C22 BUE 28 BUE C3 C10 C 0 1 N N N ? ? ? 0.976 1.269 2.431 C3 BUE 29 BUE H9 H9 H 0 1 N N N ? ? ? 2.471 2.201 -3.741 H9 BUE 30 BUE H10 H10 H 0 1 N N N ? ? ? 1.513 1.672 0.262 H10 BUE 31 BUE H11 H11 H 0 1 N N N ? ? ? 3.171 2.147 -0.178 H11 BUE 32 BUE H12 H12 H 0 1 N N N ? ? ? 3.033 3.935 1.754 H12 BUE 33 BUE H13 H13 H 0 1 N N N ? ? ? 1.436 3.697 4.313 H13 BUE 34 BUE H14 H14 H 0 1 N N N ? ? ? 2.122 2.109 4.734 H14 BUE 35 BUE H15 H15 H 0 1 N N N ? ? ? 3.171 3.384 4.068 H15 BUE 36 BUE H16 H16 H 0 1 N N N ? ? ? 0.222 1.249 3.217 H16 BUE 37 BUE H17 H17 H 0 1 N N N ? ? ? 0.488 1.355 1.460 H17 BUE 38 BUE C4 C11 C 0 1 N N N ? ? ? 1.796 -0.022 2.477 C4 BUE 39 BUE C5 C5 C 0 1 N N N ? ? ? 0.884 -1.203 2.268 C5 BUE 40 BUE C6 C6 C 0 1 N N N ? ? ? 1.029 -1.963 1.211 C6 BUE 41 BUE C7 C7 C 0 1 N N N ? ? ? 0.208 -3.219 1.067 C7 BUE 42 BUE C8 C8 C 0 1 N N N ? ? ? 2.016 -1.582 0.138 C8 BUE 43 BUE H18 H18 H 0 1 N N N ? ? ? 2.551 -0.002 1.691 H18 BUE 44 BUE H19 H19 H 0 1 N N N ? ? ? 2.285 -0.107 3.448 H19 BUE 45 BUE H20 H20 H 0 1 N N N ? ? ? 0.112 -1.424 2.990 H20 BUE 46 BUE H21 H21 H 0 1 N N N ? ? ? -0.723 -2.987 0.548 H21 BUE 47 BUE H22 H22 H 0 1 N N N ? ? ? 0.769 -3.956 0.494 H22 BUE 48 BUE H23 H23 H 0 1 N N N ? ? ? -0.018 -3.620 2.055 H23 BUE 49 BUE H24 H24 H 0 1 N N N ? ? ? 1.655 -1.931 -0.829 H24 BUE 50 BUE H27 H27 H 0 1 N N N ? ? ? 2.126 -0.498 0.114 H27 BUE 51 BUE C9 C9 C 0 1 N N N ? ? ? 3.371 -2.225 0.440 C9 BUE 52 BUE C10 C17 C 0 1 N N N ? ? ? 4.359 -1.844 -0.633 C10 BUE 53 BUE C11 C18 C 0 1 N N N ? ? ? 5.032 -2.774 -1.264 C11 BUE 54 BUE C12 C12 C 0 1 N N N ? ? ? 4.926 -4.211 -0.824 C12 BUE 55 BUE C13 C13 C 0 1 N N N ? ? ? 5.914 -2.406 -2.429 C13 BUE 56 BUE H28 H28 H 0 1 N N N ? ? ? 3.732 -1.876 1.407 H28 BUE 57 BUE H29 H29 H 0 1 N N N ? ? ? 3.261 -3.310 0.463 H29 BUE 58 BUE H30 H30 H 0 1 N N N ? ? ? 4.511 -0.804 -0.882 H30 BUE 59 BUE H31 H31 H 0 1 N N N ? ? ? 4.072 -4.679 -1.315 H31 BUE 60 BUE H32 H32 H 0 1 N N N ? ? ? 5.838 -4.743 -1.095 H32 BUE 61 BUE H33 H33 H 0 1 N N N ? ? ? 4.790 -4.251 0.257 H33 BUE 62 BUE H34 H34 H 0 1 N N N ? ? ? 6.680 -1.704 -2.098 H34 BUE 63 BUE H35 H35 H 0 1 N N N ? ? ? 6.389 -3.304 -2.823 H35 BUE 64 BUE H36 H36 H 0 1 N N N ? ? ? 5.310 -1.943 -3.210 H36 BUE 65 # 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 BUE O34 P35 DOUB N N 1 BUE O36 P35 SING N N 2 BUE P35 O38 SING N N 3 BUE P35 O37 SING N N 4 BUE O38 P39 SING N N 5 BUE O42 P39 SING N N 6 BUE O42 C43 SING N N 7 BUE O41 P39 DOUB N N 8 BUE P39 O40 SING N N 9 BUE C43 C44 SING N N 10 BUE O36 H1 SING N N 11 BUE O37 H2 SING N N 12 BUE O40 H3 SING N N 13 BUE C43 H4 SING N N 14 BUE C43 H5 SING N N 15 BUE C44 H6 SING N N 16 BUE C44 C1 DOUB N N 17 BUE C1 C2 SING N N 18 BUE C1 C15 SING N N 19 BUE C2 H7 SING N N 20 BUE C2 H8 SING N N 21 BUE C15 H25 SING N N 22 BUE C15 H26 SING N N 23 BUE C15 C19 SING N N 24 BUE C19 C20 SING N N 25 BUE C20 C21 DOUB N N 26 BUE C21 C22 SING N N 27 BUE C21 C3 SING N N 28 BUE C2 H9 SING N N 29 BUE C19 H10 SING N N 30 BUE C19 H11 SING N N 31 BUE C20 H12 SING N N 32 BUE C22 H13 SING N N 33 BUE C22 H14 SING N N 34 BUE C22 H15 SING N N 35 BUE C3 H16 SING N N 36 BUE C3 H17 SING N N 37 BUE C3 C4 SING N N 38 BUE C4 C5 SING N N 39 BUE C5 C6 DOUB N N 40 BUE C6 C7 SING N N 41 BUE C6 C8 SING N N 42 BUE C4 H18 SING N N 43 BUE C4 H19 SING N N 44 BUE C5 H20 SING N N 45 BUE C7 H21 SING N N 46 BUE C7 H22 SING N N 47 BUE C7 H23 SING N N 48 BUE C8 H24 SING N N 49 BUE C8 H27 SING N N 50 BUE C8 C9 SING N N 51 BUE C9 C10 SING N N 52 BUE C10 C11 DOUB N N 53 BUE C11 C12 SING N N 54 BUE C11 C13 SING N N 55 BUE C9 H28 SING N N 56 BUE C9 H29 SING N N 57 BUE C10 H30 SING N N 58 BUE C12 H31 SING N N 59 BUE C12 H32 SING N N 60 BUE C12 H33 SING N N 61 BUE C13 H34 SING N N 62 BUE C13 H35 SING N N 63 BUE C13 H36 SING N N 64 # 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 BUE InChI InChI 1.03 "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)" BUE InChIKey InChI 1.03 OINNEUNVOZHBOX-UHFFFAOYSA-N BUE SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O" BUE SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O" BUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C" BUE SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)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 BUE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 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 BUE "Create component" 2017-10-13 EBI BUE "Other modification" 2017-10-17 EBI BUE "Initial release" 2018-02-07 RCSB #