data_KZB # _chem_comp.id KZB _chem_comp.name "(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H54 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-06 _chem_comp.pdbx_modified_date 2019-12-13 _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 610.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZB _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 6S7O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KZB C10 C1 C 0 1 N N N 143.041 145.570 171.744 10.691 -1.881 0.729 C10 KZB 1 KZB C13 C2 C 0 1 N N R 142.129 139.806 166.539 3.732 -0.906 1.285 C13 KZB 2 KZB C15 C3 C 0 1 N N R 140.782 139.117 166.305 2.700 0.139 0.834 C15 KZB 3 KZB C17 C4 C 0 1 N N N 141.353 137.629 164.333 0.685 -1.304 1.172 C17 KZB 4 KZB C20 C5 C 0 1 N N N 138.986 136.162 161.627 -2.828 -0.966 -0.371 C20 KZB 5 KZB C21 C6 C 0 1 N N S 137.540 135.655 161.704 -3.699 0.260 -0.648 C21 KZB 6 KZB C26 C7 C 0 1 N N N 133.219 134.564 157.805 -7.757 1.766 2.052 C26 KZB 7 KZB C28 C8 C 0 1 N N R 134.096 132.623 159.109 -8.626 -0.161 0.719 C28 KZB 8 KZB C01 C9 C 0 1 N N N 139.663 141.130 170.450 6.596 2.677 -0.361 C01 KZB 9 KZB C02 C10 C 0 1 N N R 140.250 141.596 169.132 6.048 1.260 -0.547 C02 KZB 10 KZB C03 C11 C 0 1 N N S 140.527 140.498 168.126 4.813 1.041 0.312 C03 KZB 11 KZB C04 C12 C 0 1 N N R 141.784 141.004 167.433 4.993 -0.513 0.566 C04 KZB 12 KZB C06 C13 C 0 1 N N S 141.612 142.272 169.324 7.040 0.207 0.016 C06 KZB 13 KZB C07 C14 C 0 1 N N N 141.535 143.697 168.787 7.528 -0.692 -1.113 C07 KZB 14 KZB C08 C15 C 0 1 N N N 142.495 144.658 169.497 8.558 -1.684 -0.560 C08 KZB 15 KZB C09 C16 C 0 1 N N S 142.267 144.494 170.990 9.687 -0.902 0.117 C09 KZB 16 KZB C11 C17 C 0 1 N N N 142.799 143.105 171.317 9.099 -0.018 1.220 C11 KZB 17 KZB C16 C18 C 0 1 N N S 140.380 138.687 164.895 1.420 -0.370 0.209 C16 KZB 18 KZB C18 C19 C 0 1 N N N 140.890 137.198 162.934 -0.637 -1.748 0.542 C18 KZB 19 KZB C19 C20 C 0 1 N N R 139.470 136.640 162.996 -1.508 -0.521 0.262 C19 KZB 20 KZB C23 C21 C 0 1 N N S 135.963 134.437 160.313 -5.944 -0.500 -0.291 C23 KZB 21 KZB C25 C22 C 0 1 N N S 133.939 134.147 159.088 -7.384 0.444 1.379 C25 KZB 22 KZB C72 C23 C 0 1 N N R 134.927 132.199 160.325 -8.233 -1.453 -0.003 C72 KZB 23 KZB C74 C24 C 0 1 N N S 136.269 132.936 160.310 -7.128 -1.142 -1.018 C74 KZB 24 KZB C76 C25 C 0 1 N N S 136.647 136.772 162.256 -2.965 1.200 -1.607 C76 KZB 25 KZB C78 C26 C 0 1 N N N 137.121 137.135 163.652 -1.646 1.646 -0.974 C78 KZB 26 KZB C79 C27 C 0 1 N N R 138.534 137.698 163.574 -0.773 0.420 -0.695 C79 KZB 27 KZB C80 C28 C 0 1 N N N 138.525 138.966 162.720 -0.484 -0.311 -2.008 C80 KZB 28 KZB C81 C29 C 0 1 N N R 139.016 138.000 164.988 0.543 0.867 -0.058 C81 KZB 29 KZB C82 C30 C 0 1 N N N 137.971 138.802 165.748 1.247 1.871 -0.963 C82 KZB 30 KZB C83 C31 C 0 1 N N N 138.471 139.272 167.109 2.632 2.261 -0.416 C83 KZB 31 KZB C84 C32 C 0 1 N N R 139.750 140.089 166.893 3.429 0.984 -0.266 C84 KZB 32 KZB C85 C33 C 0 1 N N N 139.480 141.274 165.970 3.439 0.218 -1.591 C85 KZB 33 KZB O05 O1 O 0 1 N N N 142.536 141.522 168.541 6.314 -0.591 0.993 O05 KZB 34 KZB O12 O2 O 0 1 N N N 141.925 142.147 170.721 8.128 0.866 0.652 O12 KZB 35 KZB O14 O3 O 0 1 N N N 142.709 140.268 165.318 3.322 -2.218 0.894 O14 KZB 36 KZB O22 O4 O 0 1 N N N 137.146 135.240 160.387 -4.932 -0.155 -1.239 O22 KZB 37 KZB O24 O5 O 0 1 N N N 135.225 134.764 159.135 -6.385 0.680 0.385 O24 KZB 38 KZB O27 O6 O 0 1 N N N 132.230 133.586 157.478 -6.627 2.272 2.766 O27 KZB 39 KZB O29 O7 O 0 1 N N N 132.803 132.022 159.188 -9.605 -0.451 1.719 O29 KZB 40 KZB O73 O8 O 0 1 N N N 135.160 130.791 160.291 -9.371 -1.987 -0.682 O73 KZB 41 KZB O75 O9 O 0 1 N N N 137.011 132.570 161.475 -6.702 -2.353 -1.646 O75 KZB 42 KZB O77 O10 O 0 1 N N N 135.276 136.376 162.400 -3.779 2.345 -1.868 O77 KZB 43 KZB H1 H1 H 0 1 N N N 142.876 145.451 172.825 11.107 -2.513 -0.055 H1 KZB 44 KZB H2 H2 H 0 1 N N N 144.114 145.472 171.524 11.495 -1.324 1.211 H2 KZB 45 KZB H3 H3 H 0 1 N N N 142.691 146.563 171.427 10.187 -2.504 1.468 H3 KZB 46 KZB H4 H4 H 0 1 N N N 142.809 139.126 167.073 3.877 -0.858 2.364 H4 KZB 47 KZB H5 H5 H 0 1 N N N 140.768 138.215 166.934 2.450 0.784 1.676 H5 KZB 48 KZB H6 H6 H 0 1 N N N 141.368 136.754 165.000 1.303 -2.178 1.373 H6 KZB 49 KZB H7 H7 H 0 1 N N N 142.364 138.058 164.268 0.484 -0.778 2.105 H7 KZB 50 KZB H8 H8 H 0 1 N N N 139.636 135.345 161.280 -3.350 -1.637 0.312 H8 KZB 51 KZB H9 H9 H 0 1 N N N 139.037 136.999 160.915 -2.624 -1.487 -1.307 H9 KZB 52 KZB H10 H10 H 0 1 N N N 137.503 134.800 162.395 -3.902 0.781 0.287 H10 KZB 53 KZB H11 H11 H 0 1 N N N 133.947 134.639 156.983 -8.060 2.487 1.293 H11 KZB 54 KZB H12 H12 H 0 1 N N N 132.734 135.540 157.956 -8.581 1.601 2.746 H12 KZB 55 KZB H13 H13 H 0 1 N N N 134.613 132.303 158.192 -9.039 0.547 0.000 H13 KZB 56 KZB H14 H14 H 0 1 N N N 139.500 141.997 171.106 7.532 2.779 -0.909 H14 KZB 57 KZB H15 H15 H 0 1 N N N 138.704 140.624 170.266 5.872 3.398 -0.740 H15 KZB 58 KZB H16 H16 H 0 1 N N N 140.359 140.430 170.934 6.773 2.862 0.698 H16 KZB 59 KZB H17 H17 H 0 1 N N N 139.561 142.324 168.678 5.832 1.065 -1.598 H17 KZB 60 KZB H18 H18 H 0 1 N N N 140.790 139.586 168.681 4.854 1.622 1.233 H18 KZB 61 KZB H19 H19 H 0 1 N N N 141.494 141.838 166.777 4.958 -0.974 -0.421 H19 KZB 62 KZB H20 H20 H 0 1 N N N 141.783 143.682 167.716 6.684 -1.240 -1.533 H20 KZB 63 KZB H21 H21 H 0 1 N N N 140.507 144.066 168.920 7.990 -0.083 -1.890 H21 KZB 64 KZB H22 H22 H 0 1 N N N 143.536 144.407 169.244 8.079 -2.339 0.169 H22 KZB 65 KZB H23 H23 H 0 1 N N N 142.284 145.694 169.195 8.965 -2.280 -1.376 H23 KZB 66 KZB H24 H24 H 0 1 N N N 141.194 144.559 171.224 10.191 -0.277 -0.620 H24 KZB 67 KZB H25 H25 H 0 1 N N N 142.823 142.961 172.407 8.623 -0.645 1.974 H25 KZB 68 KZB H26 H26 H 0 1 N N N 143.814 142.989 170.910 9.895 0.566 1.682 H26 KZB 69 KZB H27 H27 H 0 1 N N N 140.330 139.557 164.224 1.641 -0.893 -0.722 H27 KZB 70 KZB H28 H28 H 0 1 N N N 141.569 136.422 162.550 -0.436 -2.271 -0.393 H28 KZB 71 KZB H29 H29 H 0 1 N N N 140.909 138.068 162.261 -1.159 -2.415 1.227 H29 KZB 72 KZB H30 H30 H 0 1 N N N 139.472 135.777 163.678 -1.712 0.000 1.198 H30 KZB 73 KZB H31 H31 H 0 1 N N N 135.337 134.646 161.193 -5.538 -1.204 0.435 H31 KZB 74 KZB H32 H32 H 0 1 N N N 133.334 134.455 159.954 -6.997 -0.248 2.127 H32 KZB 75 KZB H33 H33 H 0 1 N N N 134.382 132.473 161.240 -7.867 -2.180 0.723 H33 KZB 76 KZB H34 H34 H 0 1 N N N 136.821 132.676 159.395 -7.510 -0.454 -1.772 H34 KZB 77 KZB H35 H35 H 0 1 N N N 136.727 137.654 161.603 -2.762 0.678 -2.542 H35 KZB 78 KZB H36 H36 H 0 1 N N N 136.448 137.890 164.084 -1.123 2.316 -1.657 H36 KZB 79 KZB H37 H37 H 0 1 N N N 137.118 136.236 164.286 -1.850 2.167 -0.039 H37 KZB 80 KZB H38 H38 H 0 1 N N N 137.842 139.704 163.166 -1.423 -0.629 -2.461 H38 KZB 81 KZB H39 H39 H 0 1 N N N 139.541 139.386 162.677 0.039 0.360 -2.689 H39 KZB 82 KZB H40 H40 H 0 1 N N N 138.186 138.720 161.703 0.137 -1.184 -1.808 H40 KZB 83 KZB H41 H41 H 0 1 N N N 139.155 137.042 165.511 0.326 1.357 0.892 H41 KZB 84 KZB H42 H42 H 0 1 N N N 137.698 139.683 165.149 1.368 1.432 -1.954 H42 KZB 85 KZB H43 H43 H 0 1 N N N 137.082 138.171 165.897 0.633 2.767 -1.046 H43 KZB 86 KZB H44 H44 H 0 1 N N N 137.706 139.898 167.591 3.132 2.931 -1.116 H44 KZB 87 KZB H45 H45 H 0 1 N N N 138.688 138.402 167.747 2.524 2.749 0.553 H45 KZB 88 KZB H46 H46 H 0 1 N N N 138.737 141.939 166.434 2.427 0.177 -1.994 H46 KZB 89 KZB H47 H47 H 0 1 N N N 140.415 141.829 165.803 4.092 0.727 -2.300 H47 KZB 90 KZB H48 H48 H 0 1 N N N 139.094 140.908 165.007 3.804 -0.794 -1.422 H48 KZB 91 KZB H49 H49 H 0 1 N N N 143.541 140.689 165.501 3.965 -2.910 1.104 H49 KZB 92 KZB H50 H50 H 0 1 N N N 131.781 133.843 156.681 -6.791 3.111 3.219 H50 KZB 93 KZB H51 H51 H 0 1 N N N 132.893 131.076 159.201 -10.418 -0.842 1.371 H51 KZB 94 KZB H52 H52 H 0 1 N N N 135.675 130.536 161.047 -9.194 -2.808 -1.162 H52 KZB 95 KZB H53 H53 H 0 1 N N N 137.191 131.637 161.456 -5.999 -2.231 -2.299 H53 KZB 96 KZB H54 H54 H 0 1 N N N 134.770 137.103 162.744 -4.657 2.133 -2.213 H54 KZB 97 # # 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 KZB O27 C26 SING N N 1 KZB C26 C25 SING N N 2 KZB C25 C28 SING N N 3 KZB C25 O24 SING N N 4 KZB C28 O29 SING N N 5 KZB C28 C72 SING N N 6 KZB O24 C23 SING N N 7 KZB O73 C72 SING N N 8 KZB C74 C23 SING N N 9 KZB C74 C72 SING N N 10 KZB C74 O75 SING N N 11 KZB C23 O22 SING N N 12 KZB O22 C21 SING N N 13 KZB C20 C21 SING N N 14 KZB C20 C19 SING N N 15 KZB C21 C76 SING N N 16 KZB C76 O77 SING N N 17 KZB C76 C78 SING N N 18 KZB C80 C79 SING N N 19 KZB C18 C19 SING N N 20 KZB C18 C17 SING N N 21 KZB C19 C79 SING N N 22 KZB C79 C78 SING N N 23 KZB C79 C81 SING N N 24 KZB C17 C16 SING N N 25 KZB C16 C81 SING N N 26 KZB C16 C15 SING N N 27 KZB C81 C82 SING N N 28 KZB O14 C13 SING N N 29 KZB C82 C83 SING N N 30 KZB C85 C84 SING N N 31 KZB C15 C13 SING N N 32 KZB C15 C84 SING N N 33 KZB C13 C04 SING N N 34 KZB C84 C83 SING N N 35 KZB C84 C03 SING N N 36 KZB C04 C03 SING N N 37 KZB C04 O05 SING N N 38 KZB C03 C02 SING N N 39 KZB O05 C06 SING N N 40 KZB C07 C06 SING N N 41 KZB C07 C08 SING N N 42 KZB C02 C06 SING N N 43 KZB C02 C01 SING N N 44 KZB C06 O12 SING N N 45 KZB C08 C09 SING N N 46 KZB O12 C11 SING N N 47 KZB C09 C11 SING N N 48 KZB C09 C10 SING N N 49 KZB C10 H1 SING N N 50 KZB C10 H2 SING N N 51 KZB C10 H3 SING N N 52 KZB C13 H4 SING N N 53 KZB C15 H5 SING N N 54 KZB C17 H6 SING N N 55 KZB C17 H7 SING N N 56 KZB C20 H8 SING N N 57 KZB C20 H9 SING N N 58 KZB C21 H10 SING N N 59 KZB C26 H11 SING N N 60 KZB C26 H12 SING N N 61 KZB C28 H13 SING N N 62 KZB C01 H14 SING N N 63 KZB C01 H15 SING N N 64 KZB C01 H16 SING N N 65 KZB C02 H17 SING N N 66 KZB C03 H18 SING N N 67 KZB C04 H19 SING N N 68 KZB C07 H20 SING N N 69 KZB C07 H21 SING N N 70 KZB C08 H22 SING N N 71 KZB C08 H23 SING N N 72 KZB C09 H24 SING N N 73 KZB C11 H25 SING N N 74 KZB C11 H26 SING N N 75 KZB C16 H27 SING N N 76 KZB C18 H28 SING N N 77 KZB C18 H29 SING N N 78 KZB C19 H30 SING N N 79 KZB C23 H31 SING N N 80 KZB C25 H32 SING N N 81 KZB C72 H33 SING N N 82 KZB C74 H34 SING N N 83 KZB C76 H35 SING N N 84 KZB C78 H36 SING N N 85 KZB C78 H37 SING N N 86 KZB C80 H38 SING N N 87 KZB C80 H39 SING N N 88 KZB C80 H40 SING N N 89 KZB C81 H41 SING N N 90 KZB C82 H42 SING N N 91 KZB C82 H43 SING N N 92 KZB C83 H44 SING N N 93 KZB C83 H45 SING N N 94 KZB C85 H46 SING N N 95 KZB C85 H47 SING N N 96 KZB C85 H48 SING N N 97 KZB O14 H49 SING N N 98 KZB O27 H50 SING N N 99 KZB O29 H51 SING N N 100 KZB O73 H52 SING N N 101 KZB O75 H53 SING N N 102 KZB O77 H54 SING N N 103 # # 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 KZB InChI InChI 1.03 "InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)23-29(43-33)26(37)24-18-6-5-17-11-21(41-30-28(39)27(38)25(36)22(13-34)42-30)20(35)12-32(17,4)19(18)8-9-31(23,24)3/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33-/m0/s1" KZB InChIKey InChI 1.03 PDUIOILJOMOEIH-KWMFFDLQSA-N KZB SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@H]2C" KZB SMILES CACTVS 3.385 "C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C" KZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CC[C@]2([C@@H]([C@@H]3[C@@H](O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H]6[C@]5(C[C@@H]([C@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)C)O)C)OC1" KZB SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)O)C)OC1" # _pdbx_chem_comp_identifier.comp_id KZB _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 "(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KZB "Create component" 2019-07-06 EBI KZB "Initial release" 2019-12-18 RCSB ##