data_8J3 # _chem_comp.id 8J3 _chem_comp.name "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H50 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-13 _chem_comp.pdbx_modified_date 2018-07-20 _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 518.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8J3 _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 5XZH _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 8J3 C01 C1 C 0 1 N N R 10.978 3.502 61.059 -7.424 -2.427 0.878 C01 8J3 1 8J3 O01 O1 O 0 1 N N N 12.413 3.551 61.059 -8.464 -3.046 1.638 O01 8J3 2 8J3 C02 C2 C 0 1 N N N 10.504 2.289 60.293 -7.729 -2.575 -0.613 C02 8J3 3 8J3 C03 C3 C 0 1 N N S 11.078 1.005 60.913 -6.547 -2.055 -1.438 C03 8J3 4 8J3 C04 C4 C 0 1 N N N 10.509 0.974 62.253 -6.297 -0.609 -1.057 C04 8J3 5 8J3 C05 C5 C 0 1 N N N 10.594 2.152 63.113 -6.270 -0.298 0.388 C05 8J3 6 8J3 C06 C6 C 0 1 N N N 10.812 2.215 64.439 -5.337 0.521 0.916 C06 8J3 7 8J3 C07 C7 C 0 1 N N N 11.026 1.035 65.271 -4.319 1.126 0.054 C07 8J3 8 8J3 C08 C8 C 0 1 N N N 10.943 1.052 66.605 -3.398 1.935 0.576 C08 8J3 9 8J3 C09 C9 C 0 1 N N N 10.618 2.237 67.451 -3.353 2.268 2.061 C09 8J3 10 8J3 C10 C10 C 0 1 N N N 10.350 3.456 62.452 -7.340 -0.942 1.246 C10 8J3 11 8J3 C11 C11 C 0 1 N N N 9.190 1.966 67.966 -1.948 2.055 2.620 C11 8J3 12 8J3 C12 C12 C 0 1 N N N 9.174 0.654 68.761 -0.877 2.720 1.740 C12 8J3 13 8J3 C13 C13 C 0 1 N N R 9.718 -0.538 67.974 -0.982 2.116 0.359 C13 8J3 14 8J3 C14 C14 C 0 1 N N S 11.076 -0.155 67.460 -2.328 2.577 -0.255 C14 8J3 15 8J3 C15 C15 C 0 1 N N N 11.714 -1.423 66.905 -2.183 2.077 -1.694 C15 8J3 16 8J3 C16 C16 C 0 1 N N N 11.278 -2.439 67.926 -0.709 2.435 -2.035 C16 8J3 17 8J3 O02 O2 O 0 1 N N N 10.650 -0.128 60.161 -5.384 -2.835 -1.157 O02 8J3 18 8J3 C39 C17 C 0 1 N N N 9.739 -0.023 62.592 -6.112 0.335 -1.979 C39 8J3 19 8J3 C18 C18 C 0 1 N N N 8.718 -0.893 66.836 -1.000 0.590 0.475 C18 8J3 20 8J3 C17 C19 C 0 1 N N R 10.171 -1.762 68.751 0.039 2.528 -0.690 C17 8J3 21 8J3 C20 C20 C 0 1 N N R 9.054 -2.735 69.100 1.224 1.560 -0.687 C20 8J3 22 8J3 C21 C21 C 0 1 N N N 7.985 -2.092 70.005 1.890 1.574 0.691 C21 8J3 23 8J3 C22 C22 C 0 1 N N N 9.574 -3.964 69.761 2.238 1.993 -1.748 C22 8J3 24 8J3 C23 C23 C 0 1 N N N 8.731 -4.903 69.806 3.319 0.997 -1.828 C23 8J3 25 8J3 C24 C24 C 0 1 N N N 7.901 -5.744 69.845 4.181 0.203 -1.892 C24 8J3 26 8J3 C25 C25 C 0 1 N N R 6.846 -6.768 69.865 5.262 -0.794 -1.973 C25 8J3 27 8J3 O03 O3 O 0 1 N N N 7.090 -7.606 68.753 4.714 -2.064 -2.328 O03 8J3 28 8J3 C29 C26 C 0 1 N N N 5.477 -6.179 69.612 5.959 -0.901 -0.615 C29 8J3 29 8J3 C34 C27 C 0 1 N N N 5.449 -5.252 68.401 6.546 0.460 -0.234 C34 8J3 30 8J3 C37 C28 C 0 1 N N N 4.515 -7.330 69.357 4.945 -1.333 0.446 C37 8J3 31 8J3 C35 C29 C 0 1 N N N 3.115 -6.784 69.082 5.641 -1.440 1.804 C35 8J3 32 8J3 C38 C30 C 0 1 N N N 3.141 -5.859 67.861 6.229 -0.080 2.185 C38 8J3 33 8J3 C33 C31 C 0 1 N N N 4.065 -4.692 68.134 7.243 0.353 1.124 C33 8J3 34 8J3 C32 C32 C 0 1 N N N 3.594 -3.933 69.369 8.366 -0.683 1.040 C32 8J3 35 8J3 C36 C33 C 0 1 N N N 2.654 -6.040 70.315 6.765 -2.476 1.721 C36 8J3 36 8J3 C31 C34 C 0 1 N N N 3.606 -4.882 70.584 7.779 -2.043 0.660 C31 8J3 37 8J3 C30 C35 C 0 1 N N N 5.017 -5.411 70.837 7.082 -1.936 -0.698 C30 8J3 38 8J3 H1 H1 H 0 1 N N N 10.592 4.396 60.548 -6.474 -2.911 1.102 H1 8J3 39 8J3 H2 H2 H 0 1 N N N 12.704 4.316 61.542 -8.334 -2.996 2.595 H2 8J3 40 8J3 H3 H3 H 0 1 N N N 10.838 2.367 59.248 -7.899 -3.626 -0.846 H3 8J3 41 8J3 H4 H4 H 0 1 N N N 9.405 2.247 60.325 -8.623 -2.001 -0.859 H4 8J3 42 8J3 H5 H5 H 0 1 N N N 12.175 1.069 60.953 -6.785 -2.118 -2.500 H5 8J3 43 8J3 H6 H6 H 0 1 N N N 10.830 3.186 64.911 -5.341 0.732 1.976 H6 8J3 44 8J3 H7 H7 H 0 1 N N N 11.263 0.101 64.784 -4.315 0.916 -1.005 H7 8J3 45 8J3 H8 H8 H 0 1 N N N 11.324 2.321 68.290 -3.642 3.309 2.204 H8 8J3 46 8J3 H9 H9 H 0 1 N N N 10.647 3.160 66.854 -4.053 1.625 2.595 H9 8J3 47 8J3 H10 H10 H 0 1 N N N 10.786 4.256 63.068 -8.300 -0.462 1.058 H10 8J3 48 8J3 H11 H11 H 0 1 N N N 9.265 3.613 62.361 -7.077 -0.839 2.299 H11 8J3 49 8J3 H12 H12 H 0 1 N N N 8.872 2.793 68.617 -1.897 2.479 3.623 H12 8J3 50 8J3 H13 H13 H 0 1 N N N 8.501 1.886 67.112 -1.747 0.986 2.678 H13 8J3 51 8J3 H14 H14 H 0 1 N N N 9.788 0.786 69.664 -1.054 3.794 1.688 H14 8J3 52 8J3 H15 H15 H 0 1 N N N 8.136 0.435 69.052 0.113 2.528 2.154 H15 8J3 53 8J3 H16 H16 H 0 1 N N N 11.675 0.138 68.335 -2.415 3.664 -0.223 H16 8J3 54 8J3 H17 H17 H 0 1 N N N 11.326 -1.665 65.904 -2.341 1.000 -1.746 H17 8J3 55 8J3 H18 H18 H 0 1 N N N 12.810 -1.338 66.863 -2.871 2.602 -2.357 H18 8J3 56 8J3 H19 H19 H 0 1 N N N 10.887 -3.339 67.428 -0.270 1.658 -2.661 H19 8J3 57 8J3 H20 H20 H 0 1 N N N 12.122 -2.716 68.574 -0.665 3.397 -2.546 H20 8J3 58 8J3 H21 H21 H 0 1 N N N 11.007 -0.919 60.548 -4.597 -2.559 -1.647 H21 8J3 59 8J3 H22 H22 H 0 1 N N N 9.166 0.024 63.506 -6.138 0.078 -3.028 H22 8J3 60 8J3 H23 H23 H 0 1 N N N 9.674 -0.895 61.958 -5.936 1.357 -1.678 H23 8J3 61 8J3 H24 H24 H 0 1 N N N 7.746 -1.164 67.273 -0.060 0.248 0.908 H24 8J3 62 8J3 H25 H25 H 0 1 N N N 8.593 -0.024 66.174 -1.827 0.284 1.115 H25 8J3 63 8J3 H26 H26 H 0 1 N N N 9.109 -1.742 66.256 -1.125 0.152 -0.515 H26 8J3 64 8J3 H27 H27 H 0 1 N N N 10.622 -1.416 69.693 0.380 3.547 -0.506 H27 8J3 65 8J3 H28 H28 H 0 1 N N N 8.561 -3.031 68.162 0.872 0.553 -0.910 H28 8J3 66 8J3 H29 H29 H 0 1 N N N 7.201 -2.831 70.229 1.168 1.265 1.446 H29 8J3 67 8J3 H30 H30 H 0 1 N N N 8.452 -1.757 70.943 2.734 0.884 0.693 H30 8J3 68 8J3 H31 H31 H 0 1 N N N 7.538 -1.229 69.489 2.243 2.580 0.914 H31 8J3 69 8J3 H32 H32 H 0 1 N N N 10.456 -4.313 69.204 1.742 2.069 -2.715 H32 8J3 70 8J3 H33 H33 H 0 1 N N N 9.868 -3.709 70.790 2.657 2.962 -1.477 H33 8J3 71 8J3 H34 H34 H 0 1 N N N 6.855 -7.327 70.812 5.985 -0.485 -2.728 H34 8J3 72 8J3 H35 H35 H 0 1 N N N 7.943 -8.015 68.845 4.061 -2.401 -1.699 H35 8J3 73 8J3 H36 H36 H 0 1 N N N 5.779 -5.816 67.516 7.269 0.768 -0.990 H36 8J3 74 8J3 H37 H37 H 0 1 N N N 6.140 -4.415 68.580 5.746 1.197 -0.175 H37 8J3 75 8J3 H38 H38 H 0 1 N N N 4.485 -7.983 70.241 4.144 -0.596 0.506 H38 8J3 76 8J3 H39 H39 H 0 1 N N N 4.859 -7.907 68.486 4.526 -2.302 0.175 H39 8J3 77 8J3 H40 H40 H 0 1 N N N 2.432 -7.623 68.885 4.919 -1.748 2.560 H40 8J3 78 8J3 H41 H41 H 0 1 N N N 2.126 -5.485 67.662 5.429 0.658 2.244 H41 8J3 79 8J3 H42 H42 H 0 1 N N N 3.504 -6.417 66.985 6.725 -0.156 3.152 H42 8J3 80 8J3 H43 H43 H 0 1 N N N 4.091 -4.018 67.265 7.661 1.322 1.395 H43 8J3 81 8J3 H44 H44 H 0 1 N N N 4.268 -3.085 69.558 9.089 -0.374 0.285 H44 8J3 82 8J3 H45 H45 H 0 1 N N N 2.572 -3.560 69.204 8.863 -0.759 2.008 H45 8J3 83 8J3 H46 H46 H 0 1 N N N 1.638 -5.651 70.152 7.261 -2.552 2.688 H46 8J3 84 8J3 H47 H47 H 0 1 N N N 2.651 -6.723 71.178 6.346 -3.445 1.449 H47 8J3 85 8J3 H48 H48 H 0 1 N N N 3.263 -4.330 71.472 8.580 -2.780 0.600 H48 8J3 86 8J3 H49 H49 H 0 1 N N N 5.011 -6.079 71.711 6.664 -2.905 -0.969 H49 8J3 87 8J3 H50 H50 H 0 1 N N N 5.700 -4.569 71.024 7.805 -1.628 -1.454 H50 8J3 88 # 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 8J3 O02 C03 SING N N 1 8J3 C02 C03 SING N N 2 8J3 C02 C01 SING N N 3 8J3 C03 C04 SING N N 4 8J3 C01 O01 SING N N 5 8J3 C01 C10 SING N N 6 8J3 C04 C39 DOUB N N 7 8J3 C04 C05 SING N N 8 8J3 C10 C05 SING N N 9 8J3 C05 C06 DOUB N Z 10 8J3 C06 C07 SING N N 11 8J3 C07 C08 DOUB N E 12 8J3 C08 C09 SING N N 13 8J3 C08 C14 SING N N 14 8J3 C18 C13 SING N N 15 8J3 C15 C14 SING N N 16 8J3 C15 C16 SING N N 17 8J3 C09 C11 SING N N 18 8J3 C14 C13 SING N N 19 8J3 C38 C33 SING N N 20 8J3 C38 C35 SING N N 21 8J3 C16 C17 SING N N 22 8J3 C11 C12 SING N N 23 8J3 C13 C17 SING N N 24 8J3 C13 C12 SING N N 25 8J3 C33 C34 SING N N 26 8J3 C33 C32 SING N N 27 8J3 C34 C29 SING N N 28 8J3 C17 C20 SING N N 29 8J3 O03 C25 SING N N 30 8J3 C35 C37 SING N N 31 8J3 C35 C36 SING N N 32 8J3 C20 C22 SING N N 33 8J3 C20 C21 SING N N 34 8J3 C37 C29 SING N N 35 8J3 C32 C31 SING N N 36 8J3 C29 C25 SING N N 37 8J3 C29 C30 SING N N 38 8J3 C22 C23 SING N N 39 8J3 C23 C24 TRIP N N 40 8J3 C24 C25 SING N N 41 8J3 C36 C31 SING N N 42 8J3 C31 C30 SING N N 43 8J3 C01 H1 SING N N 44 8J3 O01 H2 SING N N 45 8J3 C02 H3 SING N N 46 8J3 C02 H4 SING N N 47 8J3 C03 H5 SING N N 48 8J3 C06 H6 SING N N 49 8J3 C07 H7 SING N N 50 8J3 C09 H8 SING N N 51 8J3 C09 H9 SING N N 52 8J3 C10 H10 SING N N 53 8J3 C10 H11 SING N N 54 8J3 C11 H12 SING N N 55 8J3 C11 H13 SING N N 56 8J3 C12 H14 SING N N 57 8J3 C12 H15 SING N N 58 8J3 C14 H16 SING N N 59 8J3 C15 H17 SING N N 60 8J3 C15 H18 SING N N 61 8J3 C16 H19 SING N N 62 8J3 C16 H20 SING N N 63 8J3 O02 H21 SING N N 64 8J3 C39 H22 SING N N 65 8J3 C39 H23 SING N N 66 8J3 C18 H24 SING N N 67 8J3 C18 H25 SING N N 68 8J3 C18 H26 SING N N 69 8J3 C17 H27 SING N N 70 8J3 C20 H28 SING N N 71 8J3 C21 H29 SING N N 72 8J3 C21 H30 SING N N 73 8J3 C21 H31 SING N N 74 8J3 C22 H32 SING N N 75 8J3 C22 H33 SING N N 76 8J3 C25 H34 SING N N 77 8J3 O03 H35 SING N N 78 8J3 C34 H36 SING N N 79 8J3 C34 H37 SING N N 80 8J3 C37 H38 SING N N 81 8J3 C37 H39 SING N N 82 8J3 C35 H40 SING N N 83 8J3 C38 H41 SING N N 84 8J3 C38 H42 SING N N 85 8J3 C33 H43 SING N N 86 8J3 C32 H44 SING N N 87 8J3 C32 H45 SING N N 88 8J3 C36 H46 SING N N 89 8J3 C36 H47 SING N N 90 8J3 C31 H48 SING N N 91 8J3 C30 H49 SING N N 92 8J3 C30 H50 SING N N 93 # 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 8J3 InChI InChI 1.03 "InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33+,34-,35-/m1/s1" 8J3 InChIKey InChI 1.03 RKVGVUCXMUXZTG-JQIDRQNQSA-N 8J3 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CC#C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O)C/6=C" 8J3 SMILES CACTVS 3.385 "C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](O)C6=C" 8J3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CC#C[C@@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C/6\C[C@H](C[C@@H](C6=C)O)O)C" 8J3 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(CC(C6=C)O)O)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 8J3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-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 8J3 "Create component" 2017-07-13 PDBJ 8J3 "Initial release" 2018-07-25 RCSB #