data_2YD # _chem_comp.id 2YD _chem_comp.name "(5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H44 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Kendomycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _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 488.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YD _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 4Q1S _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 2YD O1 O1 O 0 1 N N N 75.861 -145.584 57.902 4.332 0.723 -0.162 O1 2YD 1 2YD C1 C1 C 0 1 N N N 75.006 -146.205 58.718 3.454 -0.311 -0.080 C1 2YD 2 2YD C C C 0 1 N N N 73.768 -146.743 58.120 3.976 -1.655 -0.417 C 2YD 3 2YD O O O 0 1 N N N 73.546 -146.483 56.951 5.182 -1.815 -0.466 O 2YD 4 2YD C2 C2 C 0 1 N N N 75.275 -146.368 60.033 2.166 -0.155 0.275 C2 2YD 5 2YD C3 C3 C 0 1 N N R 74.459 -147.405 60.796 1.375 -1.431 0.394 C3 2YD 6 2YD C22 C22 C 0 1 N N R 76.507 -145.785 60.715 1.502 1.158 0.582 C22 2YD 7 2YD C23 C23 C 0 1 N N R 76.282 -144.627 61.737 2.459 2.299 0.880 C23 2YD 8 2YD C27 C27 C 0 1 N N N 75.610 -143.368 61.110 3.201 2.013 2.195 C27 2YD 9 2YD C24 C24 C 0 1 N N S 77.654 -144.336 62.449 1.713 3.627 1.059 C24 2YD 10 2YD O5 O5 O 0 1 N N N 77.494 -143.329 63.475 2.663 4.697 1.078 O5 2YD 11 2YD C25 C25 C 0 1 N N R 78.336 -145.622 63.059 0.716 3.859 -0.076 C25 2YD 12 2YD C26 C26 C 0 1 N N N 77.706 -146.111 64.405 1.467 4.031 -1.399 C26 2YD 13 2YD O4 O4 O 0 1 N N N 77.095 -146.919 61.392 0.611 1.508 -0.488 O4 2YD 14 2YD C21 C21 C 0 1 N N R 78.394 -146.743 61.964 -0.204 2.639 -0.155 C21 2YD 15 2YD C20 C20 C 0 1 N N N 78.752 -148.181 62.450 -1.323 2.842 -1.162 C20 2YD 16 2YD C19 C19 C 0 1 N N N 78.832 -149.199 61.280 -2.668 2.818 -0.421 C19 2YD 17 2YD C17 C17 C 0 1 N N S 79.049 -150.681 61.756 -3.739 2.241 -1.342 C17 2YD 18 2YD C18 C18 C 0 1 N N N 79.369 -151.564 60.508 -5.067 2.972 -1.150 C18 2YD 19 2YD C16 C16 C 0 1 N N N 77.871 -151.313 62.515 -3.882 0.761 -1.171 C16 2YD 20 2YD C15 C15 C 0 1 N N N 77.647 -151.545 63.848 -4.279 0.142 -0.095 C15 2YD 21 2YD C28 C28 C 0 1 N N N 78.635 -151.244 64.964 -4.660 0.847 1.181 C28 2YD 22 2YD C14 C14 C 0 1 N N N 76.321 -152.109 64.399 -4.377 -1.371 -0.140 C14 2YD 23 2YD C12 C12 C 0 1 N N S 75.031 -152.022 63.508 -3.411 -1.989 0.877 C12 2YD 24 2YD C13 C13 C 0 1 N N N 73.852 -152.786 64.178 -4.206 -2.318 2.149 C13 2YD 25 2YD C11 C11 C 0 1 N N N 74.684 -150.513 63.234 -2.827 -3.281 0.319 C11 2YD 26 2YD C9 C9 C 0 1 N N S 73.710 -150.175 62.065 -1.337 -3.421 0.585 C9 2YD 27 2YD C10 C10 C 0 1 N N N 74.332 -150.549 60.687 -0.970 -3.106 2.028 C10 2YD 28 2YD C5 C5 C 0 1 N N R 73.096 -148.723 62.232 -0.499 -2.642 -0.416 C5 2YD 29 2YD C4 C4 C 0 1 N N N 74.014 -147.447 62.273 -0.099 -1.230 0.045 C4 2YD 30 2YD O2 O2 O 0 1 N N N 72.211 -148.734 63.377 -1.214 -2.534 -1.663 O2 2YD 31 2YD O3 O3 O 0 1 N N N 72.316 -148.377 61.075 0.734 -3.377 -0.683 O3 2YD 32 2YD C6 C6 C 0 1 N N N 73.118 -147.722 60.208 1.813 -2.647 -0.385 C6 2YD 33 2YD C7 C7 C 0 1 N N N 72.808 -147.531 58.919 3.122 -2.744 -0.680 C7 2YD 34 2YD C8 C8 C 0 1 N N N 71.494 -148.020 58.360 3.667 -4.009 -1.284 C8 2YD 35 2YD H1 H1 H 0 1 N N N 75.494 -145.547 57.027 5.223 0.461 -0.430 H1 2YD 36 2YD H4 H4 H 0 1 N N N 75.033 -148.335 60.671 1.412 -1.707 1.459 H4 2YD 37 2YD H5 H5 H 0 1 N N N 77.197 -145.423 59.938 0.873 1.005 1.481 H5 2YD 38 2YD H6 H6 H 0 1 N N N 75.596 -145.008 62.508 3.182 2.426 0.076 H6 2YD 39 2YD H7 H7 H 0 1 N N N 75.483 -142.596 61.883 3.761 1.083 2.101 H7 2YD 40 2YD H8 H8 H 0 1 N N N 76.246 -142.977 60.303 3.888 2.832 2.410 H8 2YD 41 2YD H9 H9 H 0 1 N N N 74.627 -143.643 60.701 2.479 1.922 3.007 H9 2YD 42 2YD H10 H10 H 0 1 N N N 78.338 -143.946 61.681 1.176 3.606 2.010 H10 2YD 43 2YD H11 H11 H 0 1 N N N 78.331 -143.167 63.893 3.314 4.633 1.791 H11 2YD 44 2YD H12 H12 H 0 1 N N N 79.378 -145.347 63.281 0.123 4.750 0.127 H12 2YD 45 2YD H13 H13 H 0 1 N N N 77.694 -145.282 65.128 2.046 3.132 -1.608 H13 2YD 46 2YD H14 H14 H 0 1 N N N 76.677 -146.454 64.225 0.750 4.196 -2.204 H14 2YD 47 2YD H15 H15 H 0 1 N N N 78.304 -146.941 64.809 2.137 4.887 -1.328 H15 2YD 48 2YD H16 H16 H 0 1 N N N 79.117 -146.442 61.191 -0.637 2.466 0.836 H16 2YD 49 2YD H17 H17 H 0 1 N N N 77.980 -148.517 63.158 -1.214 3.807 -1.661 H17 2YD 50 2YD H18 H18 H 0 1 N N N 79.727 -148.150 62.958 -1.308 2.045 -1.907 H18 2YD 51 2YD H19 H19 H 0 1 N N N 79.671 -148.916 60.628 -2.562 2.221 0.482 H19 2YD 52 2YD H20 H20 H 0 1 N N N 77.892 -149.150 60.710 -2.934 3.845 -0.150 H20 2YD 53 2YD H21 H21 H 0 1 N N N 79.930 -150.696 62.415 -3.417 2.431 -2.385 H21 2YD 54 2YD H22 H22 H 0 1 N N N 79.524 -152.606 60.825 -4.937 4.030 -1.380 H22 2YD 55 2YD H23 H23 H 0 1 N N N 78.528 -151.517 59.801 -5.817 2.545 -1.816 H23 2YD 56 2YD H24 H24 H 0 1 N N N 80.281 -151.191 60.019 -5.396 2.864 -0.116 H24 2YD 57 2YD H25 H25 H 0 1 N N N 77.064 -151.637 61.875 -3.631 0.131 -2.039 H25 2YD 58 2YD H26 H26 H 0 1 N N N 78.195 -151.529 65.931 -4.549 1.923 1.048 H26 2YD 59 2YD H27 H27 H 0 1 N N N 79.560 -151.816 64.799 -5.696 0.616 1.429 H27 2YD 60 2YD H28 H28 H 0 1 N N N 78.866 -150.168 64.969 -4.010 0.512 1.990 H28 2YD 61 2YD H29 H29 H 0 1 N N N 76.105 -151.571 65.334 -5.397 -1.662 0.113 H29 2YD 62 2YD H30 H30 H 0 1 N N N 76.490 -153.173 64.620 -4.137 -1.722 -1.140 H30 2YD 63 2YD H31 H31 H 0 1 N N N 75.249 -152.503 62.543 -2.631 -1.275 1.106 H31 2YD 64 2YD H32 H32 H 0 1 N N N 74.143 -153.833 64.349 -5.001 -3.024 1.908 H32 2YD 65 2YD H33 H33 H 0 1 N N N 73.608 -152.312 65.140 -3.540 -2.760 2.890 H33 2YD 66 2YD H34 H34 H 0 1 N N N 72.972 -152.753 63.519 -4.642 -1.404 2.552 H34 2YD 67 2YD H35 H35 H 0 1 N N N 75.632 -149.994 63.028 -3.347 -4.128 0.793 H35 2YD 68 2YD H36 H36 H 0 1 N N N 74.238 -150.110 64.155 -3.032 -3.343 -0.751 H36 2YD 69 2YD H37 H37 H 0 1 N N N 72.858 -150.859 62.192 -1.090 -4.497 0.425 H37 2YD 70 2YD H38 H38 H 0 1 N N N 74.714 -151.580 60.724 -1.124 -2.044 2.219 H38 2YD 71 2YD H39 H39 H 0 1 N N N 73.563 -150.471 59.904 -1.599 -3.690 2.699 H39 2YD 72 2YD H40 H40 H 0 1 N N N 75.159 -149.860 60.459 0.077 -3.358 2.201 H40 2YD 73 2YD H41 H41 H 0 1 N N N 74.867 -147.577 62.955 -0.678 -0.861 0.884 H41 2YD 74 2YD H42 H42 H 0 1 N N N 73.451 -146.546 62.558 -0.199 -0.517 -0.790 H42 2YD 75 2YD H43 H43 H 0 1 N N N 72.704 -148.961 64.157 -0.737 -2.048 -2.349 H43 2YD 76 2YD H44 H44 H 0 1 N N N 70.951 -148.581 59.135 4.739 -3.901 -1.449 H44 2YD 77 2YD H45 H45 H 0 1 N N N 70.889 -147.159 58.039 3.486 -4.843 -0.606 H45 2YD 78 2YD H46 H46 H 0 1 N N N 71.684 -148.676 57.498 3.171 -4.201 -2.236 H46 2YD 79 # # 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 2YD O C DOUB N N 1 2YD O1 C1 SING N N 2 2YD C C1 SING N N 3 2YD C C7 SING N N 4 2YD C8 C7 SING N N 5 2YD C1 C2 DOUB N N 6 2YD C7 C6 DOUB N N 7 2YD C2 C22 SING N N 8 2YD C2 C3 SING N N 9 2YD C6 C3 SING N N 10 2YD C6 O3 SING N N 11 2YD C18 C17 SING N N 12 2YD C10 C9 SING N N 13 2YD C22 O4 SING N N 14 2YD C22 C23 SING N N 15 2YD C3 C4 SING N N 16 2YD O3 C5 SING N N 17 2YD C27 C23 SING N N 18 2YD C19 C17 SING N N 19 2YD C19 C20 SING N N 20 2YD O4 C21 SING N N 21 2YD C23 C24 SING N N 22 2YD C17 C16 SING N N 23 2YD C21 C20 SING N N 24 2YD C21 C25 SING N N 25 2YD C9 C5 SING N N 26 2YD C9 C11 SING N N 27 2YD C5 C4 SING N N 28 2YD C5 O2 SING N N 29 2YD C24 C25 SING N N 30 2YD C24 O5 SING N N 31 2YD C16 C15 DOUB N E 32 2YD C25 C26 SING N N 33 2YD C11 C12 SING N N 34 2YD C12 C13 SING N N 35 2YD C12 C14 SING N N 36 2YD C15 C14 SING N N 37 2YD C15 C28 SING N N 38 2YD O1 H1 SING N N 39 2YD C3 H4 SING N N 40 2YD C22 H5 SING N N 41 2YD C23 H6 SING N N 42 2YD C27 H7 SING N N 43 2YD C27 H8 SING N N 44 2YD C27 H9 SING N N 45 2YD C24 H10 SING N N 46 2YD O5 H11 SING N N 47 2YD C25 H12 SING N N 48 2YD C26 H13 SING N N 49 2YD C26 H14 SING N N 50 2YD C26 H15 SING N N 51 2YD C21 H16 SING N N 52 2YD C20 H17 SING N N 53 2YD C20 H18 SING N N 54 2YD C19 H19 SING N N 55 2YD C19 H20 SING N N 56 2YD C17 H21 SING N N 57 2YD C18 H22 SING N N 58 2YD C18 H23 SING N N 59 2YD C18 H24 SING N N 60 2YD C16 H25 SING N N 61 2YD C28 H26 SING N N 62 2YD C28 H27 SING N N 63 2YD C28 H28 SING N N 64 2YD C14 H29 SING N N 65 2YD C14 H30 SING N N 66 2YD C12 H31 SING N N 67 2YD C13 H32 SING N N 68 2YD C13 H33 SING N N 69 2YD C13 H34 SING N N 70 2YD C11 H35 SING N N 71 2YD C11 H36 SING N N 72 2YD C9 H37 SING N N 73 2YD C10 H38 SING N N 74 2YD C10 H39 SING N N 75 2YD C10 H40 SING N N 76 2YD C4 H41 SING N N 77 2YD C4 H42 SING N N 78 2YD O2 H43 SING N N 79 2YD C8 H44 SING N N 80 2YD C8 H45 SING N N 81 2YD C8 H46 SING N N 82 # # 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 2YD SMILES ACDLabs 12.01 "O=C1C(=C2OC3(O)C(CC(CC(=CC(C)CCC4OC(C(=C1O)C2C3)C(C)C(O)C4C)C)C)C)C" 2YD InChI InChI 1.03 "InChI=1S/C29H44O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,14,16-19,21-22,24,28,30,32-33H,8-9,11-13H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,21+,22+,24-,28+,29+/m0/s1" 2YD InChIKey InChI 1.03 YTIDBLWNOPLNOU-XOIIUOJKSA-N 2YD SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@H](C)[C@H](O)[C@H]4C)O)O2" 2YD SMILES CACTVS 3.385 "C[CH]1C[CH](C)[C]2(O)C[CH]3C(=C(C)C(=O)C(=C3[CH]4O[CH](CC[CH](C)C=C(C)C1)[CH](C)[CH](O)[CH]4C)O)O2" 2YD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4[C@@H]3C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)C)O)C)O)C" 2YD SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC2C(C(C(C(O2)C3=C(C(=O)C(=C4C3CC(O4)(C(CC(CC(=C1)C)C)C)O)C)O)C)O)C" # _pdbx_chem_comp_identifier.comp_id 2YD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2YD "Create component" 2014-05-01 RCSB 2YD "Initial release" 2014-07-30 RCSB 2YD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2YD _pdbx_chem_comp_synonyms.name Kendomycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##