data_8D0 # _chem_comp.id 8D0 _chem_comp.name "(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H39 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-12 _chem_comp.pdbx_modified_date 2020-01-16 _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 445.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8D0 _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 5XR8 _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 8D0 C1 C1 C 0 1 Y N N -42.678 -157.964 308.565 -1.435 1.989 -0.299 C1 8D0 1 8D0 C2 C2 C 0 1 Y N N -42.185 -157.808 307.250 -0.344 1.187 -0.029 C2 8D0 2 8D0 C3 C3 C 0 1 Y N N -41.225 -158.728 306.787 -0.528 -0.128 0.352 C3 8D0 3 8D0 C4 C4 C 0 1 Y N N -40.767 -159.781 307.599 -1.812 -0.640 0.467 C4 8D0 4 8D0 C5 C5 C 0 1 Y N N -41.266 -159.937 308.922 -2.911 0.164 0.201 C5 8D0 5 8D0 N1 N1 N 0 1 N N N -49.883 -159.610 305.995 9.325 -0.845 0.873 N1 8D0 6 8D0 C10 C6 C 0 1 N N N -40.860 -162.472 309.213 -4.374 -1.852 -0.108 C10 8D0 7 8D0 C11 C7 C 0 1 N N R -40.386 -163.598 310.154 -5.798 -2.366 0.135 C11 8D0 8 8D0 C12 C8 C 0 1 N N N -41.153 -163.564 311.492 -6.805 -1.512 -0.634 C12 8D0 9 8D0 C13 C9 C 0 1 N N N -41.128 -162.161 312.122 -6.693 -0.045 -0.204 C13 8D0 10 8D0 C14 C10 C 0 1 N N N -40.513 -164.953 309.434 -5.900 -3.818 -0.335 C14 8D0 11 8D0 C15 C11 C 0 1 N N N -40.887 -158.894 312.040 -5.257 2.070 1.413 C15 8D0 12 8D0 C16 C12 C 0 1 N N N -43.037 -159.836 312.927 -6.121 2.764 -0.831 C16 8D0 13 8D0 C17 C13 C 0 1 N N N -42.646 -156.676 306.315 1.049 1.747 -0.150 C17 8D0 14 8D0 C18 C14 C 0 1 N N N -43.870 -157.135 305.473 2.068 0.661 0.202 C18 8D0 15 8D0 C19 C15 C 0 1 N N N -41.528 -156.222 305.351 1.285 2.222 -1.586 C19 8D0 16 8D0 C20 C16 C 0 1 N N N -43.035 -155.439 307.155 1.210 2.928 0.810 C20 8D0 17 8D0 C21 C17 C 0 1 N N N -45.148 -157.478 306.270 3.483 1.230 0.078 C21 8D0 18 8D0 C22 C18 C 0 1 N N N -46.437 -157.247 305.470 4.502 0.144 0.430 C22 8D0 19 8D0 C23 C19 C 0 1 N N N -46.680 -158.341 304.420 5.917 0.712 0.307 C23 8D0 20 8D0 C24 C20 C 0 1 N N N -48.121 -158.874 304.455 6.935 -0.374 0.659 C24 8D0 21 8D0 C25 C21 C 0 1 N N N -48.463 -159.601 305.766 8.350 0.195 0.536 C25 8D0 22 8D0 C6 C22 C 0 1 Y N N -42.235 -159.011 309.392 -2.726 1.482 -0.190 C6 8D0 23 8D0 C7 C23 C 0 1 N N R -40.823 -161.065 309.859 -4.295 -0.399 0.349 C7 8D0 24 8D0 C8 C24 C 0 1 N N R -41.720 -161.149 311.119 -5.272 0.437 -0.482 C8 8D0 25 8D0 C9 C25 C 0 1 N N N -42.113 -159.763 311.692 -5.088 1.905 -0.099 C9 8D0 26 8D0 O1 O1 O 0 1 N N N -42.791 -159.059 310.652 -3.769 2.303 -0.479 O1 8D0 27 8D0 O2 O2 O 0 1 N N N -40.569 -164.744 308.038 -7.190 -4.336 -0.003 O2 8D0 28 8D0 O3 O3 O 0 1 N N N -39.835 -160.613 307.049 -1.995 -1.934 0.841 O3 8D0 29 8D0 H1 H1 H 0 1 N N N -43.410 -157.265 308.942 -1.285 3.017 -0.593 H1 8D0 30 8D0 H2 H2 H 0 1 N N N -40.832 -158.623 305.787 0.326 -0.756 0.560 H2 8D0 31 8D0 H6 H6 H 0 1 N N N -41.895 -162.687 308.908 -3.666 -2.454 0.461 H6 8D0 32 8D0 H7 H7 H 0 1 N N N -40.210 -162.464 308.326 -4.139 -1.914 -1.171 H7 8D0 33 8D0 H8 H8 H 0 1 N N N -39.321 -163.430 310.372 -6.022 -2.316 1.201 H8 8D0 34 8D0 H9 H9 H 0 1 N N N -42.198 -163.856 311.312 -6.605 -1.592 -1.703 H9 8D0 35 8D0 H10 H10 H 0 1 N N N -40.688 -164.277 312.189 -7.814 -1.872 -0.431 H10 8D0 36 8D0 H11 H11 H 0 1 N N N -40.091 -161.882 312.359 -7.402 0.558 -0.773 H11 8D0 37 8D0 H12 H12 H 0 1 N N N -41.728 -162.160 313.044 -6.911 0.042 0.860 H12 8D0 38 8D0 H13 H13 H 0 1 N N N -41.432 -165.459 309.766 -5.758 -3.861 -1.415 H13 8D0 39 8D0 H14 H14 H 0 1 N N N -39.642 -165.579 309.676 -5.132 -4.414 0.157 H14 8D0 40 8D0 H15 H15 H 0 1 N N N -40.310 -159.377 312.842 -4.511 1.466 1.930 H15 8D0 41 8D0 H16 H16 H 0 1 N N N -40.252 -158.782 311.149 -5.125 3.118 1.681 H16 8D0 42 8D0 H17 H17 H 0 1 N N N -41.224 -157.903 312.377 -6.255 1.743 1.705 H17 8D0 43 8D0 H18 H18 H 0 1 N N N -42.526 -160.377 313.737 -7.125 2.441 -0.553 H18 8D0 44 8D0 H19 H19 H 0 1 N N N -43.280 -158.817 313.263 -5.986 3.810 -0.554 H19 8D0 45 8D0 H20 H20 H 0 1 N N N -43.964 -160.366 312.661 -5.989 2.653 -1.907 H20 8D0 46 8D0 H21 H21 H 0 1 N N N -43.574 -158.032 304.909 1.900 0.323 1.224 H21 8D0 47 8D0 H22 H22 H 0 1 N N N -44.118 -156.326 304.771 1.954 -0.180 -0.482 H22 8D0 48 8D0 H23 H23 H 0 1 N N N -40.653 -155.894 305.932 2.293 2.627 -1.673 H23 8D0 49 8D0 H24 H24 H 0 1 N N N -41.242 -157.061 304.700 1.171 1.381 -2.270 H24 8D0 50 8D0 H25 H25 H 0 1 N N N -41.893 -155.388 304.734 0.560 2.996 -1.836 H25 8D0 51 8D0 H26 H26 H 0 1 N N N -43.833 -155.711 307.862 1.042 2.589 1.832 H26 8D0 52 8D0 H27 H27 H 0 1 N N N -42.156 -155.084 307.713 2.218 3.333 0.722 H27 8D0 53 8D0 H28 H28 H 0 1 N N N -43.393 -154.641 306.488 0.485 3.701 0.559 H28 8D0 54 8D0 H29 H29 H 0 1 N N N -45.178 -156.848 307.171 3.651 1.568 -0.944 H29 8D0 55 8D0 H30 H30 H 0 1 N N N -45.104 -158.537 306.564 3.598 2.070 0.762 H30 8D0 56 8D0 H31 H31 H 0 1 N N N -46.366 -156.276 304.958 4.334 -0.194 1.453 H31 8D0 57 8D0 H32 H32 H 0 1 N N N -47.287 -157.232 306.168 4.387 -0.697 -0.254 H32 8D0 58 8D0 H33 H33 H 0 1 N N N -45.990 -159.175 304.612 6.085 1.050 -0.715 H33 8D0 59 8D0 H34 H34 H 0 1 N N N -46.481 -157.924 303.422 6.031 1.553 0.991 H34 8D0 60 8D0 H35 H35 H 0 1 N N N -48.811 -158.026 304.335 6.767 -0.712 1.681 H35 8D0 61 8D0 H36 H36 H 0 1 N N N -48.255 -159.577 303.620 6.821 -1.215 -0.025 H36 8D0 62 8D0 H37 H37 H 0 1 N N N -48.102 -160.638 305.707 8.465 1.036 1.220 H37 8D0 63 8D0 H38 H38 H 0 1 N N N -47.967 -159.087 306.602 8.518 0.533 -0.487 H38 8D0 64 8D0 H39 H39 H 0 1 N N N -39.792 -160.863 310.184 -4.592 -0.339 1.396 H39 8D0 65 8D0 H40 H40 H 0 1 N N N -42.663 -161.598 310.774 -5.049 0.309 -1.541 H40 8D0 66 8D0 H41 H41 H 0 1 N N N -40.647 -165.581 307.595 -7.326 -5.255 -0.273 H41 8D0 67 8D0 H42 H42 H 0 1 N N N -39.597 -161.283 307.679 -2.071 -2.060 1.797 H42 8D0 68 8D0 C26 C26 C 0 1 N N N ? ? ? 10.173 -1.205 0.027 C26 8D0 69 8D0 S1 S1 S 0 1 N N N ? ? ? 11.227 -1.651 -1.023 S1 8D0 70 # # 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 8D0 C23 C24 SING N N 1 8D0 C23 C22 SING N N 2 8D0 C24 C25 SING N N 3 8D0 C19 C17 SING N N 4 8D0 C22 C21 SING N N 5 8D0 C18 C21 SING N N 6 8D0 C18 C17 SING N N 7 8D0 C25 N1 SING N N 8 8D0 C17 C20 SING N N 9 8D0 C17 C2 SING N N 10 8D0 C3 C2 DOUB Y N 11 8D0 C3 C4 SING Y N 12 8D0 O3 C4 SING N N 13 8D0 C2 C1 SING Y N 14 8D0 C4 C5 DOUB Y N 15 8D0 O2 C14 SING N N 16 8D0 C1 C6 DOUB Y N 17 8D0 C5 C6 SING Y N 18 8D0 C5 C7 SING N N 19 8D0 C10 C7 SING N N 20 8D0 C10 C11 SING N N 21 8D0 C6 O1 SING N N 22 8D0 C14 C11 SING N N 23 8D0 C7 C8 SING N N 24 8D0 C11 C12 SING N N 25 8D0 O1 C9 SING N N 26 8D0 C8 C9 SING N N 27 8D0 C8 C13 SING N N 28 8D0 C12 C13 SING N N 29 8D0 C9 C15 SING N N 30 8D0 C9 C16 SING N N 31 8D0 C1 H1 SING N N 32 8D0 C3 H2 SING N N 33 8D0 C10 H6 SING N N 34 8D0 C10 H7 SING N N 35 8D0 C11 H8 SING N N 36 8D0 C12 H9 SING N N 37 8D0 C12 H10 SING N N 38 8D0 C13 H11 SING N N 39 8D0 C13 H12 SING N N 40 8D0 C14 H13 SING N N 41 8D0 C14 H14 SING N N 42 8D0 C15 H15 SING N N 43 8D0 C15 H16 SING N N 44 8D0 C15 H17 SING N N 45 8D0 C16 H18 SING N N 46 8D0 C16 H19 SING N N 47 8D0 C16 H20 SING N N 48 8D0 C18 H21 SING N N 49 8D0 C18 H22 SING N N 50 8D0 C19 H23 SING N N 51 8D0 C19 H24 SING N N 52 8D0 C19 H25 SING N N 53 8D0 C20 H26 SING N N 54 8D0 C20 H27 SING N N 55 8D0 C20 H28 SING N N 56 8D0 C21 H29 SING N N 57 8D0 C21 H30 SING N N 58 8D0 C22 H31 SING N N 59 8D0 C22 H32 SING N N 60 8D0 C23 H33 SING N N 61 8D0 C23 H34 SING N N 62 8D0 C24 H35 SING N N 63 8D0 C24 H36 SING N N 64 8D0 C25 H37 SING N N 65 8D0 C25 H38 SING N N 66 8D0 C7 H39 SING N N 67 8D0 C8 H40 SING N N 68 8D0 O2 H41 SING N N 69 8D0 O3 H42 SING N N 70 8D0 N1 C26 DOUB N N 71 8D0 C26 S1 DOUB N N 72 # # 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 8D0 InChI InChI 1.03 "InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1" 8D0 InChIKey InChI 1.03 JCIYJYHFBBXSBF-HMXCVIKNSA-N 8D0 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1" 8D0 SMILES CACTVS 3.385 "CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1" 8D0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C" 8D0 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C" # _pdbx_chem_comp_identifier.comp_id 8D0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8D0 "Create component" 2017-06-12 PDBJ 8D0 "Initial release" 2017-07-12 RCSB 8D0 "Modify model coordinates code" 2020-01-16 PDBJ ##