data_MUL # _chem_comp.id MUL _chem_comp.name TIAMULIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H47 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 493.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XBP _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 MUL O1 O1 O 0 1 N N N 54.637 116.363 112.949 -3.890 -3.357 1.439 O1 MUL 1 MUL O2 O2 O 0 1 N N N 49.028 119.636 114.067 -4.875 2.712 -0.073 O2 MUL 2 MUL C1 C1 C 0 1 N N N 51.312 117.129 112.069 -5.807 -0.685 -0.101 C1 MUL 3 MUL C2 C2 C 0 1 N N N 52.297 116.094 112.580 -5.777 -2.006 0.713 C2 MUL 4 MUL C3 C3 C 0 1 N N N 53.537 116.844 112.930 -4.304 -2.317 0.988 C3 MUL 5 MUL C4 C4 C 0 1 N N R 53.120 118.303 113.247 -3.546 -1.099 0.582 C4 MUL 6 MUL C5 C5 C 0 1 N N R 54.228 119.407 113.380 -2.116 -1.107 0.247 C5 MUL 7 MUL C6 C6 C 0 1 N N R 54.955 119.424 111.969 -1.800 -1.916 -0.998 C6 MUL 8 MUL C7 C7 C 0 1 N N N 53.972 119.775 110.846 -2.664 -1.493 -2.187 C7 MUL 9 MUL C8 C8 C 0 1 N N N 52.728 118.854 110.777 -4.144 -1.547 -1.801 C8 MUL 10 MUL C9 C9 C 0 1 N N S 52.014 118.522 112.129 -4.402 -0.582 -0.653 C9 MUL 11 MUL C10 C10 C 0 1 N N R 50.981 119.639 112.453 -3.786 0.770 -0.913 C10 MUL 12 MUL C11 C11 C 0 1 N N S 50.460 119.660 113.941 -3.994 1.639 0.300 C11 MUL 13 MUL C12 C12 C 0 1 N N S 51.019 120.886 114.775 -2.780 2.240 0.881 C12 MUL 14 MUL C13 C13 C 0 1 N N N 52.579 120.833 114.924 -1.859 1.141 1.454 C13 MUL 15 MUL C14 C14 C 0 1 N N R 53.525 120.798 113.702 -1.298 0.174 0.400 C14 MUL 16 MUL C15 C15 C 0 1 N N N 55.226 119.055 114.524 -1.497 -1.980 1.353 C15 MUL 17 MUL C16 C16 C 0 1 N N N 56.101 120.447 111.864 -0.328 -1.830 -1.384 C16 MUL 18 MUL C17 C17 C 0 1 N N N 49.767 119.575 111.460 -4.512 1.423 -2.107 C17 MUL 19 MUL C18 C18 C 0 1 N N N 50.481 120.889 116.212 -3.212 3.164 2.038 C18 MUL 20 MUL C19 C19 C 0 1 N N N 50.667 122.186 114.058 -2.053 3.080 -0.135 C19 MUL 21 MUL C20 C20 C 0 1 N N N 50.014 123.219 114.490 -0.761 2.938 -0.299 C20 MUL 22 MUL O3 O3 O 0 1 N N N 54.573 121.858 113.877 0.039 -0.197 0.871 O3 MUL 23 MUL C21 C21 C 0 1 N N N 54.361 123.104 113.407 1.125 0.195 0.186 C21 MUL 24 MUL O4 O4 O 0 1 N N N 53.326 123.380 112.840 1.001 0.883 -0.800 O4 MUL 25 MUL C22 C22 C 0 1 N N N 55.425 124.162 113.592 2.498 -0.223 0.645 C22 MUL 26 MUL S1 S1 S 0 1 N N N 54.880 125.737 112.870 3.746 0.459 -0.480 S1 MUL 27 MUL C23 C23 C 0 1 N N N 54.094 126.494 114.320 5.254 -0.185 0.294 C23 MUL 28 MUL C24 C24 C 0 1 N N N 54.023 128.015 114.128 6.475 0.275 -0.506 C24 MUL 29 MUL N1 N1 N 0 1 N N N 53.539 128.667 115.359 7.701 -0.140 0.190 N1 MUL 30 MUL C25 C25 C 0 1 N N N 54.524 128.376 116.425 7.847 -1.584 -0.038 C25 MUL 31 MUL C26 C26 C 0 1 N N N 53.795 128.140 117.752 8.960 -2.131 0.858 C26 MUL 32 MUL C27 C27 C 0 1 N N N 53.480 130.119 115.134 8.820 0.513 -0.502 C27 MUL 33 MUL C28 C28 C 0 1 N N N 52.038 130.618 115.284 8.961 1.951 0.000 C28 MUL 34 MUL HO2 HO2 H 0 1 N N N 48.714 119.649 114.964 -5.073 3.205 0.735 HO2 MUL 35 MUL H11A 1H1 H 0 0 N N N 50.340 117.110 112.616 -6.037 0.163 0.541 H11A MUL 36 MUL H12 2H1 H 0 1 N N N 50.916 116.887 111.055 -6.530 -0.751 -0.917 H12 MUL 37 MUL H21 1H2 H 0 1 N N N 52.471 115.255 111.866 -6.222 -2.815 0.133 H21 MUL 38 MUL H22 2H2 H 0 1 N N N 51.899 115.477 113.419 -6.313 -1.884 1.654 H22 MUL 39 MUL H4 H4 H 0 1 N N N 52.766 118.430 114.297 -3.679 -0.387 1.389 H4 MUL 40 MUL H6 H6 H 0 1 N N N 55.369 118.394 111.866 -2.031 -2.972 -0.779 H6 MUL 41 MUL H71 1H7 H 0 1 N N N 54.496 119.796 109.862 -2.487 -2.186 -3.016 H71 MUL 42 MUL H72 2H7 H 0 1 N N N 53.662 120.844 110.920 -2.388 -0.492 -2.508 H72 MUL 43 MUL H81 1H8 H 0 1 N N N 52.996 117.906 110.255 -4.399 -2.560 -1.482 H81 MUL 44 MUL H82 2H8 H 0 1 N N N 51.988 119.282 110.061 -4.761 -1.279 -2.656 H82 MUL 45 MUL H10 H10 H 0 1 N N N 51.544 120.593 112.322 -2.737 0.673 -1.164 H10 MUL 46 MUL H11 H11 H 0 1 N N N 50.860 118.709 114.363 -4.504 1.069 1.076 H11 MUL 47 MUL H131 1H13 H 0 0 N N N 52.827 119.958 115.569 -2.398 0.576 2.219 H131 MUL 48 MUL H132 2H13 H 0 0 N N N 52.887 121.692 115.565 -1.008 1.626 1.956 H132 MUL 49 MUL H14 H14 H 0 1 N N N 52.865 120.979 112.822 -1.182 0.665 -0.554 H14 MUL 50 MUL H151 1H15 H 0 0 N N N 55.669 118.041 114.388 -0.428 -2.091 1.173 H151 MUL 51 MUL H152 2H15 H 0 0 N N N 56.013 119.839 114.619 -1.655 -1.506 2.321 H152 MUL 52 MUL H153 3H15 H 0 0 N N N 54.700 118.880 115.491 -1.971 -2.962 1.348 H153 MUL 53 MUL H161 1H16 H 0 0 N N N 56.841 120.290 112.683 -0.085 -0.804 -1.663 H161 MUL 54 MUL H162 2H16 H 0 0 N N N 56.612 120.459 110.873 0.288 -2.131 -0.536 H162 MUL 55 MUL H163 3H16 H 0 0 N N N 55.739 121.468 112.129 -0.134 -2.492 -2.227 H163 MUL 56 MUL H171 1H17 H 0 0 N N N 49.294 118.565 111.449 -4.099 2.417 -2.284 H171 MUL 57 MUL H172 2H17 H 0 0 N N N 49.027 120.376 111.692 -4.373 0.809 -2.997 H172 MUL 58 MUL H173 3H17 H 0 0 N N N 50.100 119.615 110.397 -5.575 1.506 -1.885 H173 MUL 59 MUL H181 1H18 H 0 0 N N N 50.688 119.921 116.725 -2.330 3.615 2.492 H181 MUL 60 MUL H182 2H18 H 0 0 N N N 50.874 121.752 116.799 -3.864 3.948 1.653 H182 MUL 61 MUL H183 3H18 H 0 0 N N N 49.367 120.861 116.229 -3.748 2.581 2.787 H183 MUL 62 MUL H19 H19 H 0 1 N N N 50.940 122.428 113.017 -2.597 3.799 -0.729 H19 MUL 63 MUL H201 1H20 H 0 0 N N N 49.760 124.159 113.972 -0.202 2.289 0.359 H201 MUL 64 MUL H202 2H20 H 0 0 N N N 49.741 122.977 115.531 -0.256 3.469 -1.091 H202 MUL 65 MUL H221 1H22 H 0 0 N N N 56.410 123.837 113.184 2.565 -1.311 0.646 H221 MUL 66 MUL H222 2H22 H 0 0 N N N 55.718 124.274 114.662 2.673 0.152 1.653 H222 MUL 67 MUL H231 1H23 H 0 0 N N N 54.604 126.213 115.271 5.218 -1.275 0.308 H231 MUL 68 MUL H232 2H23 H 0 0 N N N 53.095 126.050 114.538 5.327 0.188 1.315 H232 MUL 69 MUL H241 1H24 H 0 0 N N N 53.407 128.293 113.241 6.460 1.361 -0.599 H241 MUL 70 MUL H242 2H24 H 0 0 N N N 54.999 128.437 113.791 6.450 -0.175 -1.498 H242 MUL 71 MUL H251 1H25 H 0 0 N N N 55.300 129.172 116.508 8.101 -1.762 -1.083 H251 MUL 72 MUL H252 2H25 H 0 0 N N N 55.194 127.526 116.157 6.910 -2.086 0.199 H252 MUL 73 MUL H261 1H26 H 0 0 N N N 53.019 127.344 117.669 9.898 -1.628 0.620 H261 MUL 74 MUL H262 2H26 H 0 0 N N N 54.537 127.921 118.555 8.706 -1.952 1.902 H262 MUL 75 MUL H263 3H26 H 0 0 N N N 53.125 128.990 118.020 9.069 -3.202 0.688 H263 MUL 76 MUL H271 1H27 H 0 0 N N N 53.921 130.407 114.151 9.741 -0.034 -0.300 H271 MUL 77 MUL H272 2H27 H 0 0 N N N 54.184 130.673 115.798 8.629 0.520 -1.575 H272 MUL 78 MUL H281 1H28 H 0 0 N N N 51.597 130.330 116.267 9.207 1.943 1.062 H281 MUL 79 MUL H282 2H28 H 0 0 N N N 51.993 131.719 115.113 9.755 2.453 -0.553 H282 MUL 80 MUL H283 3H28 H 0 0 N N N 51.334 130.064 114.620 8.021 2.483 -0.151 H283 MUL 81 # # 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 MUL O1 C3 DOUB N N 1 MUL O2 C11 SING N N 2 MUL O2 HO2 SING N N 3 MUL C1 C2 SING N N 4 MUL C1 C9 SING N N 5 MUL C1 H11A SING N N 6 MUL C1 H12 SING N N 7 MUL C2 C3 SING N N 8 MUL C2 H21 SING N N 9 MUL C2 H22 SING N N 10 MUL C3 C4 SING N N 11 MUL C4 C5 SING N N 12 MUL C4 C9 SING N N 13 MUL C4 H4 SING N N 14 MUL C5 C6 SING N N 15 MUL C5 C14 SING N N 16 MUL C5 C15 SING N N 17 MUL C6 C7 SING N N 18 MUL C6 C16 SING N N 19 MUL C6 H6 SING N N 20 MUL C7 C8 SING N N 21 MUL C7 H71 SING N N 22 MUL C7 H72 SING N N 23 MUL C8 C9 SING N N 24 MUL C8 H81 SING N N 25 MUL C8 H82 SING N N 26 MUL C9 C10 SING N N 27 MUL C10 C11 SING N N 28 MUL C10 C17 SING N N 29 MUL C10 H10 SING N N 30 MUL C11 C12 SING N N 31 MUL C11 H11 SING N N 32 MUL C12 C13 SING N N 33 MUL C12 C18 SING N N 34 MUL C12 C19 SING N N 35 MUL C13 C14 SING N N 36 MUL C13 H131 SING N N 37 MUL C13 H132 SING N N 38 MUL C14 O3 SING N N 39 MUL C14 H14 SING N N 40 MUL C15 H151 SING N N 41 MUL C15 H152 SING N N 42 MUL C15 H153 SING N N 43 MUL C16 H161 SING N N 44 MUL C16 H162 SING N N 45 MUL C16 H163 SING N N 46 MUL C17 H171 SING N N 47 MUL C17 H172 SING N N 48 MUL C17 H173 SING N N 49 MUL C18 H181 SING N N 50 MUL C18 H182 SING N N 51 MUL C18 H183 SING N N 52 MUL C19 C20 DOUB N N 53 MUL C19 H19 SING N N 54 MUL C20 H201 SING N N 55 MUL C20 H202 SING N N 56 MUL O3 C21 SING N N 57 MUL C21 O4 DOUB N N 58 MUL C21 C22 SING N N 59 MUL C22 S1 SING N N 60 MUL C22 H221 SING N N 61 MUL C22 H222 SING N N 62 MUL S1 C23 SING N N 63 MUL C23 C24 SING N N 64 MUL C23 H231 SING N N 65 MUL C23 H232 SING N N 66 MUL C24 N1 SING N N 67 MUL C24 H241 SING N N 68 MUL C24 H242 SING N N 69 MUL N1 C25 SING N N 70 MUL N1 C27 SING N N 71 MUL C25 C26 SING N N 72 MUL C25 H251 SING N N 73 MUL C25 H252 SING N N 74 MUL C26 H261 SING N N 75 MUL C26 H262 SING N N 76 MUL C26 H263 SING N N 77 MUL C27 C28 SING N N 78 MUL C27 H271 SING N N 79 MUL C27 H272 SING N N 80 MUL C28 H281 SING N N 81 MUL C28 H282 SING N N 82 MUL C28 H283 SING N N 83 # # 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 MUL SMILES ACDLabs 10.04 "O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN(CC)CC)C(C(CC1)C)(C)C23)C" MUL SMILES_CANONICAL CACTVS 3.341 "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3" MUL SMILES CACTVS 3.341 "CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C(=O)CC3" MUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C" MUL SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C" MUL InChI InChI 1.03 "InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1" MUL InChIKey InChI 1.03 UURAUHCOJAIIRQ-QGLSALSOSA-N # _pdbx_chem_comp_identifier.comp_id MUL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUL "Create component" 2004-09-07 RCSB MUL "Modify descriptor" 2011-06-04 RCSB MUL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MUL _pdbx_chem_comp_synonyms.name "(4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##