data_8C0 # _chem_comp.id 8C0 _chem_comp.name "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H54 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 550.812 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8C0 _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 5XPM _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 8C0 O38 O1 O 0 1 N N N 7.040 -1.099 32.331 -3.288 -6.783 -0.495 O38 8C0 1 8C0 C32 C1 C 0 1 Y N N 7.648 -1.172 31.078 -3.695 -5.487 -0.449 C32 8C0 2 8C0 C31 C2 C 0 1 Y N N 8.569 -2.198 30.719 -4.034 -4.907 0.765 C31 8C0 3 8C0 C30 C3 C 0 1 Y N N 9.148 -2.213 29.441 -4.446 -3.590 0.809 C30 8C0 4 8C0 C33 C4 C 0 1 Y N N 7.352 -0.181 30.149 -3.767 -4.739 -1.616 C33 8C0 5 8C0 C34 C5 C 0 1 Y N N 7.967 -0.170 28.881 -4.181 -3.422 -1.567 C34 8C0 6 8C0 C29 C6 C 0 1 Y N N 8.844 -1.192 28.496 -4.523 -2.849 -0.356 C29 8C0 7 8C0 C21 C7 C 0 1 N N S 9.498 -1.201 27.131 -4.973 -1.411 -0.305 C21 8C0 8 8C0 O39 O2 O 0 1 N N N 8.506 -1.367 26.123 -5.973 -1.261 0.705 O39 8C0 9 8C0 C40 C8 C 0 1 N N N 7.735 -0.218 25.828 -7.308 -1.460 0.235 C40 8C0 10 8C0 C20 C9 C 0 1 N N N 10.427 -0.011 26.891 -3.779 -0.514 0.022 C20 8C0 11 8C0 C19 C10 C 0 1 N N N 11.568 -0.060 27.922 -4.208 0.953 -0.049 C19 8C0 12 8C0 C18 C11 C 0 1 N N S 12.684 0.934 27.658 -3.051 1.846 0.404 C18 8C0 13 8C0 C25 C12 C 0 1 N N N 13.678 1.035 28.855 -3.518 3.302 0.449 C25 8C0 14 8C0 C26 C13 C 0 1 N N N 14.205 -0.359 29.216 -4.571 3.467 1.546 C26 8C0 15 8C0 C27 C14 C 0 1 N N N 15.631 -0.282 29.754 -5.119 4.895 1.517 C27 8C0 16 8C0 C28 C15 C 0 1 N N N 16.347 -1.598 29.581 -6.172 5.060 2.614 C28 8C0 17 8C0 C17 C16 C 0 1 N N R 12.158 2.321 27.325 -1.889 1.713 -0.582 C17 8C0 18 8C0 C41 C17 C 0 1 N N N 11.339 2.904 28.505 -2.333 2.200 -1.963 C41 8C0 19 8C0 C16 C18 C 0 1 N N R 13.334 3.240 26.897 -0.710 2.559 -0.097 C16 8C0 20 8C0 C15 C19 C 0 1 N N N 14.298 2.590 25.892 -0.283 2.122 1.329 C15 8C0 21 8C0 C23 C20 C 0 1 N N R 13.002 4.628 26.347 0.511 2.312 -0.970 C23 8C0 22 8C0 C24 C21 C 0 1 N N N 11.848 4.639 25.328 0.514 0.855 -1.435 C24 8C0 23 8C0 C12 C22 C 0 1 N N N 12.764 5.746 27.356 0.737 3.217 -2.159 C12 8C0 24 8C0 C11 C23 C 0 1 N N N 12.681 7.079 26.593 1.962 2.683 -2.921 C11 8C0 25 8C0 C10 C24 C 0 1 N N N 13.978 7.372 25.794 3.210 2.654 -2.040 C10 8C0 26 8C0 C22 C25 C 0 1 N N S 14.338 4.956 25.676 1.699 2.522 0.013 C22 8C0 27 8C0 C14 C26 C 0 1 N N N 14.832 3.689 24.981 1.219 1.730 1.235 C14 8C0 28 8C0 C9 C27 C 0 1 N N N 14.258 6.211 24.900 2.908 1.995 -0.701 C9 8C0 29 8C0 C8 C28 C 0 1 N N N 14.394 6.241 23.567 3.662 1.022 -0.201 C8 8C0 30 8C0 C7 C29 C 0 1 N N N 14.261 7.477 22.817 4.838 0.546 -0.946 C7 8C0 31 8C0 C6 C30 C 0 1 N N N 14.070 7.488 21.482 5.530 -0.496 -0.499 C6 8C0 32 8C0 C1 C31 C 0 1 N N N 13.873 8.844 20.874 6.818 -0.911 -1.174 C1 8C0 33 8C0 C5 C32 C 0 1 N N N 14.018 6.253 20.638 5.049 -1.283 0.698 C5 8C0 34 8C0 C4 C33 C 0 1 N N R 14.506 6.475 19.197 6.169 -1.315 1.746 C4 8C0 35 8C0 O37 O3 O 0 1 N N N 14.067 5.317 18.458 5.838 -2.251 2.774 O37 8C0 36 8C0 C3 C34 C 0 1 N N N 14.076 7.819 18.659 7.453 -1.734 1.067 C3 8C0 37 8C0 C36 C35 C 0 1 N N N 13.421 8.050 17.523 8.136 -2.761 1.508 C36 8C0 38 8C0 C2 C36 C 0 1 N N R 14.470 8.993 19.479 7.934 -0.944 -0.122 C2 8C0 39 8C0 O35 O4 O 0 1 N N N 15.892 9.134 19.538 8.255 0.388 0.285 O35 8C0 40 8C0 H1 H1 H 0 1 N N N 7.326 -1.831 32.865 -4.008 -7.417 -0.618 H1 8C0 41 8C0 H2 H2 H 0 1 N N N 8.823 -2.967 31.433 -3.975 -5.486 1.675 H2 8C0 42 8C0 H3 H3 H 0 1 N N N 9.830 -3.006 29.172 -4.710 -3.138 1.754 H3 8C0 43 8C0 H4 H4 H 0 1 N N N 6.641 0.591 30.403 -3.500 -5.187 -2.562 H4 8C0 44 8C0 H5 H5 H 0 1 N N N 7.759 0.639 28.196 -4.237 -2.840 -2.475 H5 8C0 45 8C0 H6 H6 H 0 1 N N N 10.139 -2.095 27.106 -5.388 -1.126 -1.272 H6 8C0 46 8C0 H7 H7 H 0 1 N N N 7.005 -0.458 25.041 -7.530 -0.734 -0.547 H7 8C0 47 8C0 H8 H8 H 0 1 N N N 7.203 0.109 26.734 -7.406 -2.469 -0.166 H8 8C0 48 8C0 H9 H9 H 0 1 N N N 8.397 0.588 25.480 -8.007 -1.329 1.061 H9 8C0 49 8C0 H10 H10 H 0 1 N N N 10.844 -0.066 25.875 -3.419 -0.739 1.026 H10 8C0 50 8C0 H11 H11 H 0 1 N N N 9.864 0.927 27.006 -2.981 -0.694 -0.698 H11 8C0 51 8C0 H12 H12 H 0 1 N N N 11.145 0.151 28.915 -4.480 1.203 -1.074 H12 8C0 52 8C0 H13 H13 H 0 1 N N N 11.998 -1.072 27.914 -5.067 1.112 0.604 H13 8C0 53 8C0 H14 H14 H 0 1 N N N 13.255 0.575 26.789 -2.722 1.539 1.397 H14 8C0 54 8C0 H15 H15 H 0 1 N N N 14.522 1.682 28.574 -2.667 3.950 0.661 H15 8C0 55 8C0 H16 H16 H 0 1 N N N 13.159 1.465 29.724 -3.950 3.575 -0.514 H16 8C0 56 8C0 H17 H17 H 0 1 N N N 13.554 -0.802 29.984 -5.386 2.762 1.376 H17 8C0 57 8C0 H18 H18 H 0 1 N N N 14.194 -0.992 28.316 -4.118 3.271 2.517 H18 8C0 58 8C0 H19 H19 H 0 1 N N N 16.179 0.500 29.208 -4.304 5.600 1.686 H19 8C0 59 8C0 H20 H20 H 0 1 N N N 15.598 -0.028 30.824 -5.572 5.091 0.546 H20 8C0 60 8C0 H21 H21 H 0 1 N N N 17.370 -1.514 29.976 -6.562 6.078 2.594 H21 8C0 61 8C0 H22 H22 H 0 1 N N N 15.806 -2.384 30.128 -6.986 4.355 2.445 H22 8C0 62 8C0 H23 H23 H 0 1 N N N 16.387 -1.856 28.512 -5.718 4.864 3.586 H23 8C0 63 8C0 H24 H24 H 0 1 N N N 11.480 2.228 26.464 -1.584 0.668 -0.646 H24 8C0 64 8C0 H25 H25 H 0 1 N N N 10.523 2.213 28.763 -2.637 3.245 -1.899 H25 8C0 65 8C0 H26 H26 H 0 1 N N N 11.996 3.037 29.377 -1.504 2.105 -2.665 H26 8C0 66 8C0 H27 H27 H 0 1 N N N 10.916 3.877 28.213 -3.173 1.597 -2.308 H27 8C0 67 8C0 H28 H28 H 0 1 N N N 13.924 3.411 27.810 -0.974 3.616 -0.106 H28 8C0 68 8C0 H29 H29 H 0 1 N N N 13.764 1.836 25.295 -0.412 2.949 2.027 H29 8C0 69 8C0 H30 H30 H 0 1 N N N 15.131 2.111 26.428 -0.875 1.265 1.650 H30 8C0 70 8C0 H31 H31 H 0 1 N N N 10.904 4.400 25.840 -0.314 0.693 -2.126 H31 8C0 71 8C0 H32 H32 H 0 1 N N N 11.774 5.636 24.869 1.456 0.636 -1.939 H32 8C0 72 8C0 H33 H33 H 0 1 N N N 12.041 3.889 24.547 0.401 0.198 -0.573 H33 8C0 73 8C0 H34 H34 H 0 1 N N N 11.821 5.567 27.894 -0.138 3.200 -2.808 H34 8C0 74 8C0 H35 H35 H 0 1 N N N 13.596 5.781 28.075 0.927 4.235 -1.819 H35 8C0 75 8C0 H36 H36 H 0 1 N N N 12.517 7.892 27.315 1.751 1.673 -3.270 H36 8C0 76 8C0 H37 H37 H 0 1 N N N 11.834 7.035 25.892 2.152 3.324 -3.782 H37 8C0 77 8C0 H38 H38 H 0 1 N N N 14.818 7.515 26.490 3.995 2.094 -2.547 H38 8C0 78 8C0 H39 H39 H 0 1 N N N 13.844 8.281 25.190 3.551 3.675 -1.867 H39 8C0 79 8C0 H40 H40 H 0 1 N N N 15.047 5.144 26.496 1.817 3.577 0.260 H40 8C0 80 8C0 H41 H41 H 0 1 N N N 14.416 3.603 23.967 1.757 2.040 2.131 H41 8C0 81 8C0 H42 H42 H 0 1 N N N 15.931 3.665 24.930 1.328 0.659 1.068 H42 8C0 82 8C0 H43 H43 H 0 1 N N N 14.608 5.324 23.038 3.412 0.581 0.753 H43 8C0 83 8C0 H44 H44 H 0 1 N N N 14.317 8.418 23.345 5.137 1.043 -1.857 H44 8C0 84 8C0 H45 H45 H 0 1 N N N 14.343 9.589 21.532 6.698 -1.902 -1.612 H45 8C0 85 8C0 H46 H46 H 0 1 N N N 12.793 9.040 20.810 7.069 -0.194 -1.955 H46 8C0 86 8C0 H47 H47 H 0 1 N N N 12.977 5.899 20.603 4.166 -0.803 1.121 H47 8C0 87 8C0 H48 H48 H 0 1 N N N 14.651 5.485 21.106 4.801 -2.300 0.393 H48 8C0 88 8C0 H49 H49 H 0 1 N N N 15.606 6.469 19.224 6.291 -0.323 2.181 H49 8C0 89 8C0 H50 H50 H 0 1 N N N 14.391 4.530 18.880 6.504 -2.322 3.471 H50 8C0 90 8C0 H51 H51 H 0 1 N N N 13.194 9.064 17.227 7.783 -3.317 2.365 H51 8C0 91 8C0 H52 H52 H 0 1 N N N 13.116 7.224 16.898 9.052 -3.052 1.016 H52 8C0 92 8C0 H53 H53 H 0 1 N N N 14.038 9.895 19.022 8.818 -1.421 -0.545 H53 8C0 93 8C0 H54 H54 H 0 1 N N N 16.114 9.891 20.068 8.948 0.437 0.958 H54 8C0 94 # # 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 8C0 C36 C3 DOUB N N 1 8C0 O37 C4 SING N N 2 8C0 C3 C4 SING N N 3 8C0 C3 C2 SING N N 4 8C0 C4 C5 SING N N 5 8C0 C2 O35 SING N N 6 8C0 C2 C1 SING N N 7 8C0 C5 C6 SING N N 8 8C0 C1 C6 SING N N 9 8C0 C6 C7 DOUB N N 10 8C0 C7 C8 SING N N 11 8C0 C8 C9 DOUB N E 12 8C0 C9 C22 SING N N 13 8C0 C9 C10 SING N N 14 8C0 C14 C22 SING N N 15 8C0 C14 C15 SING N N 16 8C0 C24 C23 SING N N 17 8C0 C22 C23 SING N N 18 8C0 C10 C11 SING N N 19 8C0 C40 O39 SING N N 20 8C0 C15 C16 SING N N 21 8C0 O39 C21 SING N N 22 8C0 C23 C16 SING N N 23 8C0 C23 C12 SING N N 24 8C0 C11 C12 SING N N 25 8C0 C20 C21 SING N N 26 8C0 C20 C19 SING N N 27 8C0 C16 C17 SING N N 28 8C0 C21 C29 SING N N 29 8C0 C17 C18 SING N N 30 8C0 C17 C41 SING N N 31 8C0 C18 C19 SING N N 32 8C0 C18 C25 SING N N 33 8C0 C29 C34 DOUB Y N 34 8C0 C29 C30 SING Y N 35 8C0 C25 C26 SING N N 36 8C0 C34 C33 SING Y N 37 8C0 C26 C27 SING N N 38 8C0 C30 C31 DOUB Y N 39 8C0 C28 C27 SING N N 40 8C0 C33 C32 DOUB Y N 41 8C0 C31 C32 SING Y N 42 8C0 C32 O38 SING N N 43 8C0 O38 H1 SING N N 44 8C0 C31 H2 SING N N 45 8C0 C30 H3 SING N N 46 8C0 C33 H4 SING N N 47 8C0 C34 H5 SING N N 48 8C0 C21 H6 SING N N 49 8C0 C40 H7 SING N N 50 8C0 C40 H8 SING N N 51 8C0 C40 H9 SING N N 52 8C0 C20 H10 SING N N 53 8C0 C20 H11 SING N N 54 8C0 C19 H12 SING N N 55 8C0 C19 H13 SING N N 56 8C0 C18 H14 SING N N 57 8C0 C25 H15 SING N N 58 8C0 C25 H16 SING N N 59 8C0 C26 H17 SING N N 60 8C0 C26 H18 SING N N 61 8C0 C27 H19 SING N N 62 8C0 C27 H20 SING N N 63 8C0 C28 H21 SING N N 64 8C0 C28 H22 SING N N 65 8C0 C28 H23 SING N N 66 8C0 C17 H24 SING N N 67 8C0 C41 H25 SING N N 68 8C0 C41 H26 SING N N 69 8C0 C41 H27 SING N N 70 8C0 C16 H28 SING N N 71 8C0 C15 H29 SING N N 72 8C0 C15 H30 SING N N 73 8C0 C24 H31 SING N N 74 8C0 C24 H32 SING N N 75 8C0 C24 H33 SING N N 76 8C0 C12 H34 SING N N 77 8C0 C12 H35 SING N N 78 8C0 C11 H36 SING N N 79 8C0 C11 H37 SING N N 80 8C0 C10 H38 SING N N 81 8C0 C10 H39 SING N N 82 8C0 C22 H40 SING N N 83 8C0 C14 H41 SING N N 84 8C0 C14 H42 SING N N 85 8C0 C8 H43 SING N N 86 8C0 C7 H44 SING N N 87 8C0 C1 H45 SING N N 88 8C0 C1 H46 SING N N 89 8C0 C5 H47 SING N N 90 8C0 C5 H48 SING N N 91 8C0 C4 H49 SING N N 92 8C0 O37 H50 SING N N 93 8C0 C36 H51 SING N N 94 8C0 C36 H52 SING N N 95 8C0 C2 H53 SING N N 96 8C0 O35 H54 SING N N 97 # # 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 8C0 InChI InChI 1.03 "InChI=1S/C36H54O4/c1-6-7-9-27(15-20-35(40-5)29-13-16-30(37)17-14-29)24(2)31-18-19-32-28(10-8-21-36(31,32)4)12-11-26-22-33(38)25(3)34(39)23-26/h11-14,16-17,24,27,31-35,37-39H,3,6-10,15,18-23H2,1-2,4-5H3/b28-12+/t24-,27+,31-,32+,33-,34-,35+,36-/m1/s1" 8C0 InChIKey InChI 1.03 AJZMBYIVQYCFHK-WPVJRCGCSA-N 8C0 SMILES_CANONICAL CACTVS 3.385 "CCCC[C@@H](CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4" 8C0 SMILES CACTVS 3.385 "CCCC[CH](CC[CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4" 8C0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[C@@H](CC[C@@H](c1ccc(cc1)O)OC)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C" 8C0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(CCC(c1ccc(cc1)O)OC)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C" # _pdbx_chem_comp_identifier.comp_id 8C0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8C0 "Create component" 2017-06-07 PDBJ 8C0 "Initial release" 2018-06-06 RCSB 8C0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8C0 _pdbx_chem_comp_synonyms.name "22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##