data_SQL # _chem_comp.id SQL _chem_comp.name "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H50" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms squalene _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 410.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQL _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 4FBZ _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 SQL C1 C1 C 0 1 N N N 58.659 26.432 24.315 -10.314 1.319 -1.386 C1 SQL 1 SQL C2 C2 C 0 1 N N N 57.288 26.478 25.025 -10.912 0.162 -0.627 C2 SQL 2 SQL C3 C3 C 0 1 N N N 56.044 26.893 24.223 -12.392 0.131 -0.344 C3 SQL 3 SQL C4 C4 C 0 1 N N N 57.150 26.115 26.530 -10.145 -0.816 -0.213 C4 SQL 4 SQL C5 C5 C 0 1 N N N 58.374 25.689 27.379 -8.650 -0.726 -0.384 C5 SQL 5 SQL C6 C6 C 0 1 N N N 58.191 25.343 28.877 -7.968 -0.934 0.969 C6 SQL 6 SQL C7 C7 C 0 1 N N N 59.398 25.215 29.856 -6.474 -0.844 0.798 C7 SQL 7 SQL C8 C8 C 0 1 N N N 60.848 25.427 29.368 -5.689 -2.060 0.378 C8 SQL 8 SQL C9 C9 C 0 1 N N N 59.122 24.877 31.337 -5.857 0.292 1.013 C9 SQL 9 SQL C10 C10 C 0 1 N N N 60.253 24.735 32.386 -4.352 0.353 0.963 C10 SQL 10 SQL C11 C11 C 0 1 N N N 59.850 24.407 33.840 -3.919 1.436 -0.027 C11 SQL 11 SQL C12 C12 C 0 1 N N N 60.862 24.247 35.002 -2.414 1.498 -0.078 C12 SQL 12 SQL C13 C13 C 0 1 N N N 62.383 24.406 34.784 -1.659 2.322 0.933 C13 SQL 13 SQL C14 C14 C 0 1 N N N 60.294 23.934 36.394 -1.762 0.834 -1.000 C14 SQL 14 SQL C15 C15 C 0 1 N N N 61.171 23.767 37.640 -0.255 0.803 -0.983 C15 SQL 15 SQL C16 C16 C 0 1 N N N 60.555 24.170 38.994 0.225 -0.650 -0.992 C16 SQL 16 SQL C17 C17 C 0 1 N N N 61.347 24.035 40.298 1.731 -0.682 -0.975 C17 SQL 17 SQL C18 C18 C 0 1 N N N 60.725 24.429 41.656 2.362 -1.353 -0.043 C18 SQL 18 SQL C19 C19 C 0 1 N N N 59.279 24.975 41.743 1.581 -2.131 0.984 C19 SQL 19 SQL C20 C20 C 0 1 N N N 61.580 24.251 42.929 3.868 -1.346 0.002 C20 SQL 20 SQL C21 C21 C 0 1 N N N 61.053 24.588 44.339 4.345 -0.263 0.971 C21 SQL 21 SQL C22 C22 C 0 1 N N N 61.999 24.363 45.531 5.851 -0.256 1.016 C22 SQL 22 SQL C23 C23 C 0 1 N N N 61.576 24.625 46.987 6.509 0.849 0.766 C23 SQL 23 SQL C24 C24 C 0 1 N N N 62.564 24.214 48.098 8.004 0.893 0.950 C24 SQL 24 SQL C25 C25 C 0 1 N N N 62.293 24.378 49.610 8.692 0.613 -0.387 C25 SQL 25 SQL C26 C26 C 0 1 N N N 62.468 25.726 50.335 10.187 0.658 -0.203 C26 SQL 26 SQL C27 C27 C 0 1 N N N 62.211 25.818 51.854 10.928 -0.340 -0.618 C27 SQL 27 SQL C28 C28 C 0 1 N N N 61.791 24.565 52.644 12.399 -0.372 -0.292 C28 SQL 28 SQL C29 C29 C 0 1 N N N 62.384 27.163 52.593 10.310 -1.454 -1.422 C29 SQL 29 SQL C30 C30 C 0 1 N N N 60.199 25.252 47.311 5.771 2.075 0.294 C30 SQL 30 SQL H1 H1 H 0 1 N N N 59.433 26.118 25.031 -9.765 0.942 -2.249 H1 SQL 31 SQL H2 H2 H 0 1 N N N 58.617 25.714 23.482 -11.110 1.982 -1.724 H2 SQL 32 SQL H3 H3 H 0 1 N N N 58.904 27.431 23.926 -9.634 1.868 -0.735 H3 SQL 33 SQL H4 H4 H 0 1 N N N 55.161 26.872 24.878 -12.907 -0.376 -1.160 H4 SQL 34 SQL H5 H5 H 0 1 N N N 56.184 27.911 23.830 -12.572 -0.405 0.588 H5 SQL 35 SQL H6 H6 H 0 1 N N N 55.897 26.194 23.387 -12.766 1.150 -0.255 H6 SQL 36 SQL H7 H7 H 0 1 N N N 56.177 26.161 26.996 -10.584 -1.686 0.252 H7 SQL 37 SQL H8 H8 H 0 1 N N N 58.801 24.797 26.896 -8.318 -1.495 -1.081 H8 SQL 38 SQL H9 H9 H 0 1 N N N 57.539 26.124 29.295 -8.301 -0.164 1.666 H9 SQL 39 SQL H10 H10 H 0 1 N N N 61.542 25.292 30.210 -6.375 -2.879 0.165 H10 SQL 40 SQL H11 H11 H 0 1 N N N 61.080 24.695 28.580 -5.110 -1.828 -0.516 H11 SQL 41 SQL H12 H12 H 0 1 N N N 60.954 26.445 28.965 -5.013 -2.352 1.182 H12 SQL 42 SQL H13 H13 H 0 1 N N N 58.100 24.734 31.654 -6.427 1.184 1.228 H13 SQL 43 SQL H14 H14 H 0 1 N N N 60.921 23.932 32.042 -3.964 0.590 1.954 H14 SQL 44 SQL H15 H15 H 0 1 N N N 59.165 25.211 34.149 -4.306 1.199 -1.018 H15 SQL 45 SQL H16 H16 H 0 1 N N N 62.909 24.252 35.738 -2.359 2.740 1.657 H16 SQL 46 SQL H17 H17 H 0 1 N N N 62.728 23.662 34.051 -0.935 1.691 1.449 H17 SQL 47 SQL H18 H18 H 0 1 N N N 62.596 25.418 34.408 -1.137 3.132 0.423 H18 SQL 48 SQL H19 H19 H 0 1 N N N 59.225 23.826 36.500 -2.304 0.310 -1.773 H19 SQL 49 SQL H20 H20 H 0 1 N N N 61.452 22.706 37.707 0.129 1.317 -1.864 H20 SQL 50 SQL H21 H21 H 0 1 N N N 62.075 24.377 37.493 0.108 1.300 -0.084 H21 SQL 51 SQL H22 H22 H 0 1 N N N 60.277 25.231 38.907 -0.160 -1.165 -0.111 H22 SQL 52 SQL H23 H23 H 0 1 N N N 62.358 23.658 40.268 2.291 -0.151 -1.730 H23 SQL 53 SQL H24 H24 H 0 1 N N N 59.031 25.193 42.792 1.342 -3.118 0.588 H24 SQL 54 SQL H25 H25 H 0 1 N N N 59.199 25.897 41.148 2.178 -2.238 1.890 H25 SQL 55 SQL H26 H26 H 0 1 N N N 58.579 24.223 41.350 0.658 -1.600 1.218 H26 SQL 56 SQL H27 H27 H 0 1 N N N 61.868 23.190 42.957 4.226 -2.319 0.340 H27 SQL 57 SQL H28 H28 H 0 1 N N N 60.773 25.652 44.339 3.987 0.710 0.633 H28 SQL 58 SQL H29 H29 H 0 1 N N N 63.000 24.007 45.338 6.388 -1.163 1.253 H29 SQL 59 SQL H30 H30 H 0 1 N N N 62.752 23.141 47.945 8.297 1.880 1.309 H30 SQL 60 SQL H31 H31 H 0 1 N N N 61.247 24.078 49.768 8.399 -0.374 -0.747 H31 SQL 61 SQL H32 H32 H 0 1 N N N 62.959 23.667 50.120 8.392 1.368 -1.115 H32 SQL 62 SQL H33 H33 H 0 1 N N N 62.769 26.603 49.782 10.647 1.512 0.271 H33 SQL 63 SQL H34 H34 H 0 1 N N N 61.655 24.827 53.704 12.550 -0.892 0.654 H34 SQL 64 SQL H35 H35 H 0 1 N N N 60.845 24.176 52.239 12.935 -0.895 -1.084 H35 SQL 65 SQL H36 H36 H 0 1 N N N 62.572 23.796 52.554 12.775 0.648 -0.210 H36 SQL 66 SQL H37 H37 H 0 1 N N N 62.157 27.027 53.661 9.271 -1.210 -1.643 H37 SQL 67 SQL H38 H38 H 0 1 N N N 63.421 27.513 52.480 10.861 -1.579 -2.354 H38 SQL 68 SQL H39 H39 H 0 1 N N N 61.697 27.908 52.164 10.351 -2.381 -0.849 H39 SQL 69 SQL H40 H40 H 0 1 N N N 60.090 25.356 48.401 5.401 2.630 1.156 H40 SQL 70 SQL H41 H41 H 0 1 N N N 60.127 26.243 46.839 6.447 2.707 -0.282 H41 SQL 71 SQL H42 H42 H 0 1 N N N 59.400 24.603 46.923 4.931 1.775 -0.332 H42 SQL 72 SQL H43 H43 H 0 1 N N N 59.098 26.515 27.330 -8.388 0.257 -0.776 H43 SQL 73 SQL H44 H44 H 0 1 N N N 57.669 24.375 28.906 -8.231 -1.916 1.361 H44 SQL 74 SQL H45 H45 H 0 1 N N N 60.804 25.687 32.405 -3.960 -0.612 0.640 H45 SQL 75 SQL H46 H46 H 0 1 N N N 59.300 23.456 33.790 -4.311 2.401 0.295 H46 SQL 76 SQL H47 H47 H 0 1 N N N 59.647 23.562 39.117 -0.139 -1.148 -1.891 H47 SQL 77 SQL H48 H48 H 0 1 N N N 62.477 24.871 42.783 4.260 -1.141 -0.994 H48 SQL 78 SQL H49 H49 H 0 1 N N N 60.157 23.973 44.510 3.953 -0.468 1.967 H49 SQL 79 SQL H50 H50 H 0 1 N N N 63.486 24.780 47.899 8.303 0.139 1.678 H50 SQL 80 # # 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 SQL C3 C2 SING N N 1 SQL C1 C2 SING N N 2 SQL C2 C4 DOUB N N 3 SQL C4 C5 SING N N 4 SQL C5 C6 SING N N 5 SQL C6 C7 SING N N 6 SQL C8 C7 SING N N 7 SQL C7 C9 DOUB N E 8 SQL C9 C10 SING N N 9 SQL C10 C11 SING N N 10 SQL C11 C12 SING N N 11 SQL C13 C12 SING N N 12 SQL C12 C14 DOUB N E 13 SQL C14 C15 SING N N 14 SQL C15 C16 SING N N 15 SQL C16 C17 SING N N 16 SQL C17 C18 DOUB N E 17 SQL C18 C19 SING N N 18 SQL C18 C20 SING N N 19 SQL C20 C21 SING N N 20 SQL C21 C22 SING N N 21 SQL C22 C23 DOUB N E 22 SQL C23 C30 SING N N 23 SQL C23 C24 SING N N 24 SQL C24 C25 SING N N 25 SQL C25 C26 SING N N 26 SQL C26 C27 DOUB N N 27 SQL C27 C29 SING N N 28 SQL C27 C28 SING N N 29 SQL C1 H1 SING N N 30 SQL C1 H2 SING N N 31 SQL C1 H3 SING N N 32 SQL C3 H4 SING N N 33 SQL C3 H5 SING N N 34 SQL C3 H6 SING N N 35 SQL C4 H7 SING N N 36 SQL C5 H8 SING N N 37 SQL C6 H9 SING N N 38 SQL C8 H10 SING N N 39 SQL C8 H11 SING N N 40 SQL C8 H12 SING N N 41 SQL C9 H13 SING N N 42 SQL C10 H14 SING N N 43 SQL C11 H15 SING N N 44 SQL C13 H16 SING N N 45 SQL C13 H17 SING N N 46 SQL C13 H18 SING N N 47 SQL C14 H19 SING N N 48 SQL C15 H20 SING N N 49 SQL C15 H21 SING N N 50 SQL C16 H22 SING N N 51 SQL C17 H23 SING N N 52 SQL C19 H24 SING N N 53 SQL C19 H25 SING N N 54 SQL C19 H26 SING N N 55 SQL C20 H27 SING N N 56 SQL C21 H28 SING N N 57 SQL C22 H29 SING N N 58 SQL C24 H30 SING N N 59 SQL C25 H31 SING N N 60 SQL C25 H32 SING N N 61 SQL C26 H33 SING N N 62 SQL C28 H34 SING N N 63 SQL C28 H35 SING N N 64 SQL C28 H36 SING N N 65 SQL C29 H37 SING N N 66 SQL C29 H38 SING N N 67 SQL C29 H39 SING N N 68 SQL C30 H40 SING N N 69 SQL C30 H41 SING N N 70 SQL C30 H42 SING N N 71 SQL C5 H43 SING N N 72 SQL C6 H44 SING N N 73 SQL C10 H45 SING N N 74 SQL C11 H46 SING N N 75 SQL C16 H47 SING N N 76 SQL C20 H48 SING N N 77 SQL C21 H49 SING N N 78 SQL C24 H50 SING N N 79 # # 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 SQL SMILES ACDLabs 12.01 "C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C" SQL InChI InChI 1.03 "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" SQL InChIKey InChI 1.03 YYGNTYWPHWGJRM-AAJYLUCBSA-N SQL SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C" SQL SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C" SQL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C" SQL SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)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 SQL "SYSTEMATIC NAME" ACDLabs 12.01 "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" SQL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SQL "Create component" 2012-06-07 PDBJ SQL "Initial release" 2013-05-15 RCSB SQL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SQL _pdbx_chem_comp_synonyms.name squalene _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##