data_DH7 # _chem_comp.id DH7 _chem_comp.name "(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H46" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms dehydrosqualene _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-07 _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 406.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DH7 _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 3NRI _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 DH7 C1 C1 C 0 1 N N N -8.667 -12.341 -3.314 -4.644 3.409 2.309 C1 DH7 1 DH7 C2 C2 C 0 1 N N N -11.143 -11.709 -4.072 -5.850 5.569 1.479 C2 DH7 2 DH7 C3 C3 C 0 1 N N N -24.091 -20.761 -7.488 4.534 3.469 -2.285 C3 DH7 3 DH7 C4 C4 C 0 1 N N N -15.187 -14.488 -3.763 -3.704 -5.099 0.527 C4 DH7 4 DH7 C5 C5 C 0 1 N N N -20.396 -16.584 -8.040 3.697 -5.103 -0.531 C5 DH7 5 DH7 C6 C6 C 0 1 N N N -15.179 -14.253 -0.888 -4.160 0.003 -2.585 C6 DH7 6 DH7 C7 C7 C 0 1 N N N -25.111 -14.026 -8.046 4.160 -0.005 2.585 C7 DH7 7 DH7 C8 C8 C 0 1 N N N -17.323 -15.174 -5.498 -0.481 -3.796 -0.449 C8 DH7 8 DH7 C9 C9 C 0 1 N N N -18.361 -15.589 -6.326 0.476 -3.797 0.446 C9 DH7 9 DH7 C10 C10 C 0 1 N N R -17.192 -13.835 -5.146 -1.731 -3.795 -0.070 C10 DH7 10 DH7 C11 C11 C 0 1 N N S -19.286 -14.674 -6.817 1.726 -3.797 0.067 C11 DH7 11 DH7 C12 C12 C 0 1 N N N -10.652 -13.771 -2.690 -5.211 3.766 -0.038 C12 DH7 12 DH7 C13 C13 C 0 1 N N N -24.061 -18.538 -6.275 5.216 3.759 0.041 C13 DH7 13 DH7 C14 C14 C 0 1 N N N -14.351 -12.249 -2.209 -5.187 -0.803 -0.522 C14 DH7 14 DH7 C15 C15 C 0 1 N N N -23.112 -15.555 -8.307 5.187 -0.811 0.521 C15 DH7 15 DH7 C16 C16 C 0 1 N N N -11.975 -14.189 -2.652 -4.595 2.422 -0.329 C16 DH7 16 DH7 C17 C17 C 0 1 N N N -23.842 -17.178 -6.063 4.598 2.416 0.331 C17 DH7 17 DH7 C18 C18 C 0 1 N N N -15.620 -11.748 -2.476 -4.467 -2.109 -0.741 C18 DH7 18 DH7 C19 C19 C 0 1 N N N -22.374 -14.692 -9.109 4.464 -2.116 0.739 C19 DH7 19 DH7 C20 C20 C 0 1 N N N -15.996 -11.957 -3.943 -3.702 -2.489 0.528 C20 DH7 20 DH7 C21 C21 C 0 1 N N N -21.237 -14.054 -8.302 3.699 -2.493 -0.530 C21 DH7 21 DH7 C22 C22 C 0 1 N N N -12.606 -13.838 -1.305 -5.612 1.541 -1.056 C22 DH7 22 DH7 C23 C23 C 0 1 N N N -24.930 -16.324 -6.728 5.615 1.532 1.057 C23 DH7 23 DH7 C24 C24 C 0 1 N N N -10.172 -12.632 -3.325 -5.234 4.225 1.188 C24 DH7 24 DH7 C25 C25 C 0 1 N N N -23.838 -19.256 -7.450 5.239 4.219 -1.185 C25 DH7 25 DH7 C26 C26 C 0 1 N N N -16.175 -13.442 -4.283 -2.982 -3.794 0.309 C26 DH7 26 DH7 C27 C27 C 0 1 N N N -20.290 -15.096 -7.680 2.977 -3.798 -0.312 C27 DH7 27 DH7 C28 C28 C 0 1 N N N -14.058 -13.405 -1.492 -4.996 0.197 -1.346 C28 DH7 28 DH7 C29 C29 C 0 1 N N N -24.335 -15.299 -7.701 4.997 0.189 1.346 C29 DH7 29 DH7 H1 H1 H 0 1 N N N -8.148 -13.114 -2.728 -4.755 3.949 3.250 H1 DH7 30 DH7 H2 H2 H 0 1 N N N -8.285 -12.345 -4.346 -5.165 2.453 2.376 H2 DH7 31 DH7 H3 H3 H 0 1 N N N -8.488 -11.355 -2.860 -3.586 3.233 2.114 H3 DH7 32 DH7 H4 H4 H 0 1 N N N -12.170 -12.088 -3.959 -5.087 6.344 1.398 H4 DH7 33 DH7 H5 H5 H 0 1 N N N -11.079 -10.694 -3.653 -6.646 5.767 0.761 H5 DH7 34 DH7 H6 H6 H 0 1 N N N -10.877 -11.683 -5.139 -6.262 5.570 2.488 H6 DH7 35 DH7 H7 H7 H 0 1 N N N -23.860 -21.147 -8.492 3.491 3.313 -2.008 H7 DH7 36 DH7 H8 H8 H 0 1 N N N -23.448 -21.259 -6.747 4.582 4.046 -3.208 H8 DH7 37 DH7 H9 H9 H 0 1 N N N -25.147 -20.961 -7.252 5.017 2.503 -2.434 H9 DH7 38 DH7 H10 H10 H 0 1 N N N -14.456 -14.004 -3.098 -3.580 -5.414 1.563 H10 DH7 39 DH7 H11 H11 H 0 1 N N N -15.733 -15.263 -3.205 -4.764 -4.968 0.312 H11 DH7 40 DH7 H12 H12 H 0 1 N N N -14.661 -14.949 -4.612 -3.290 -5.859 -0.136 H12 DH7 41 DH7 H13 H13 H 0 1 N N N -21.241 -16.736 -8.728 3.573 -5.418 -1.568 H13 DH7 42 DH7 H14 H14 H 0 1 N N N -19.464 -16.911 -8.525 4.758 -4.974 -0.316 H14 DH7 43 DH7 H15 H15 H 0 1 N N N -20.559 -17.172 -7.125 3.282 -5.863 0.131 H15 DH7 44 DH7 H16 H16 H 0 1 N N N -14.744 -15.117 -0.365 -4.582 -0.802 -3.186 H16 DH7 45 DH7 H17 H17 H 0 1 N N N -15.755 -13.645 -0.175 -4.152 0.925 -3.166 H17 DH7 46 DH7 H18 H18 H 0 1 N N N -15.844 -14.607 -1.690 -3.140 -0.255 -2.298 H18 DH7 47 DH7 H19 H19 H 0 1 N N N -26.048 -14.000 -7.470 4.582 -0.811 3.185 H19 DH7 48 DH7 H20 H20 H 0 1 N N N -24.501 -13.146 -7.794 4.153 0.917 3.167 H20 DH7 49 DH7 H21 H21 H 0 1 N N N -25.341 -14.017 -9.122 3.140 -0.261 2.298 H21 DH7 50 DH7 H22 H22 H 0 1 N N N -16.613 -15.898 -5.125 -0.235 -3.795 -1.501 H22 DH7 51 DH7 H23 H23 H 0 1 N N N -18.449 -16.632 -6.590 0.230 -3.797 1.498 H23 DH7 52 DH7 H24 H24 H 0 1 N N N -9.928 -14.388 -2.179 -5.633 4.352 -0.842 H24 DH7 53 DH7 H25 H25 H 0 1 N N N -24.446 -19.098 -5.436 5.640 4.343 0.845 H25 DH7 54 DH7 H26 H26 H 0 1 N N N -13.513 -11.688 -2.595 -5.861 -0.692 0.315 H26 DH7 55 DH7 H27 H27 H 0 1 N N N -22.687 -16.533 -8.136 5.860 -0.700 -0.315 H27 DH7 56 DH7 H28 H28 H 0 1 N N N -12.535 -13.688 -3.455 -3.714 2.554 -0.957 H28 DH7 57 DH7 H29 H29 H 0 1 N N N -12.014 -15.279 -2.796 -4.305 1.946 0.608 H29 DH7 58 DH7 H30 H30 H 0 1 N N N -23.849 -16.982 -4.981 3.717 2.549 0.959 H30 DH7 59 DH7 H31 H31 H 0 1 N N N -22.866 -16.905 -6.490 4.307 1.940 -0.606 H31 DH7 60 DH7 H32 H32 H 0 1 N N N -16.351 -12.271 -1.842 -5.192 -2.889 -0.976 H32 DH7 61 DH7 H33 H33 H 0 1 N N N -15.632 -10.671 -2.254 -3.767 -2.003 -1.569 H33 DH7 62 DH7 H34 H34 H 0 1 N N N -21.947 -15.257 -9.950 5.188 -2.897 0.973 H34 DH7 63 DH7 H35 H35 H 0 1 N N N -23.035 -13.900 -9.491 3.764 -2.009 1.568 H35 DH7 64 DH7 H36 H36 H 0 1 N N N -16.943 -11.434 -4.141 -2.978 -1.709 0.763 H36 DH7 65 DH7 H37 H37 H 0 1 N N N -15.194 -11.546 -4.574 -4.403 -2.595 1.357 H37 DH7 66 DH7 H38 H38 H 0 1 N N N -20.651 -13.412 -8.976 2.976 -1.712 -0.764 H38 DH7 67 DH7 H39 H39 H 0 1 N N N -21.680 -13.459 -7.490 4.399 -2.600 -1.359 H39 DH7 68 DH7 H40 H40 H 0 1 N N N -12.575 -14.722 -0.651 -6.493 1.409 -0.427 H40 DH7 69 DH7 H41 H41 H 0 1 N N N -12.040 -13.014 -0.846 -5.902 2.017 -1.992 H41 DH7 70 DH7 H42 H42 H 0 1 N N N -25.607 -16.988 -7.286 6.495 1.400 0.428 H42 DH7 71 DH7 H43 H43 H 0 1 N N N -25.484 -15.786 -5.945 5.905 2.008 1.994 H43 DH7 72 DH7 C30 C30 C 0 1 N N N -23.336 -18.529 -8.712 5.971 5.500 -1.496 C30 DH7 73 DH7 H44 H44 H 0 1 N N N -23.213 -17.458 -8.494 5.290 6.343 -1.386 H44 DH7 74 DH7 H45 H45 H 0 1 N N N -22.369 -18.954 -9.020 6.808 5.616 -0.807 H45 DH7 75 DH7 H46 H46 H 0 1 N N N -24.068 -18.656 -9.524 6.344 5.465 -2.519 H46 DH7 76 # # 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 DH7 C1 C24 SING N N 1 DH7 C1 H1 SING N N 2 DH7 C1 H2 SING N N 3 DH7 C1 H3 SING N N 4 DH7 C2 C24 SING N N 5 DH7 C2 H4 SING N N 6 DH7 C2 H5 SING N N 7 DH7 C2 H6 SING N N 8 DH7 C3 C25 SING N N 9 DH7 C3 H7 SING N N 10 DH7 C3 H8 SING N N 11 DH7 C3 H9 SING N N 12 DH7 C4 C26 SING N N 13 DH7 C4 H10 SING N N 14 DH7 C4 H11 SING N N 15 DH7 C4 H12 SING N N 16 DH7 C5 C27 SING N N 17 DH7 C5 H13 SING N N 18 DH7 C5 H14 SING N N 19 DH7 C5 H15 SING N N 20 DH7 C6 C28 SING N N 21 DH7 C6 H16 SING N N 22 DH7 C6 H17 SING N N 23 DH7 C6 H18 SING N N 24 DH7 C7 C29 SING N N 25 DH7 C7 H19 SING N N 26 DH7 C7 H20 SING N N 27 DH7 C7 H21 SING N N 28 DH7 C8 C9 SING N N 29 DH7 C8 C10 DOUB N N 30 DH7 C8 H22 SING N N 31 DH7 C9 C11 DOUB N N 32 DH7 C9 H23 SING N N 33 DH7 C10 C26 DOUB N N 34 DH7 C11 C27 DOUB N N 35 DH7 C12 C16 SING N N 36 DH7 C12 C24 DOUB N N 37 DH7 C12 H24 SING N N 38 DH7 C13 C17 SING N N 39 DH7 C13 C25 DOUB N N 40 DH7 C13 H25 SING N N 41 DH7 C14 C18 SING N N 42 DH7 C14 C28 DOUB N E 43 DH7 C14 H26 SING N N 44 DH7 C15 C19 SING N N 45 DH7 C15 C29 DOUB N E 46 DH7 C15 H27 SING N N 47 DH7 C16 C22 SING N N 48 DH7 C16 H28 SING N N 49 DH7 C16 H29 SING N N 50 DH7 C17 C23 SING N N 51 DH7 C17 H30 SING N N 52 DH7 C17 H31 SING N N 53 DH7 C18 C20 SING N N 54 DH7 C18 H32 SING N N 55 DH7 C18 H33 SING N N 56 DH7 C19 C21 SING N N 57 DH7 C19 H34 SING N N 58 DH7 C19 H35 SING N N 59 DH7 C20 C26 SING N N 60 DH7 C20 H36 SING N N 61 DH7 C20 H37 SING N N 62 DH7 C21 C27 SING N N 63 DH7 C21 H38 SING N N 64 DH7 C21 H39 SING N N 65 DH7 C22 C28 SING N N 66 DH7 C22 H40 SING N N 67 DH7 C22 H41 SING N N 68 DH7 C23 C29 SING N N 69 DH7 C23 H42 SING N N 70 DH7 C23 H43 SING N N 71 DH7 C25 C30 SING N N 72 DH7 C30 H44 SING N N 73 DH7 C30 H45 SING N N 74 DH7 C30 H46 SING N N 75 # # 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 DH7 SMILES ACDLabs 12.01 "C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)=C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C" DH7 SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(/C)=C/CC[C](C)=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CCC=C(C)C" DH7 SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC=C(C)CCC=C(C)C" DH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C(C)C)\C)C)C)/C)C" DH7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC(=C=CC=C=C(C)CCC=C(C)CCC=C(C)C)C)C)C" DH7 InChI InChI 1.03 "InChI=1S/C30H46/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/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+" DH7 InChIKey InChI 1.03 PALVLARMLPXARO-HCTXVGCHSA-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 DH7 "SYSTEMATIC NAME" ACDLabs 12.01 "(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene" DH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(6E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DH7 "Create component" 2010-07-07 RCSB DH7 "Modify descriptor" 2011-06-04 RCSB DH7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DH7 _pdbx_chem_comp_synonyms.name dehydrosqualene _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##