data_LMB # _chem_comp.id LMB _chem_comp.name "Leptomycin B, bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H52 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-11 _chem_comp.pdbx_modified_date 2013-01-04 _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 560.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMB _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 4HAT _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 LMB O6 O6 O 0 1 N N N -47.439 67.417 31.610 -7.078 -3.672 0.873 O6 LMB 1 LMB C24 C24 C 0 1 N N N -47.292 68.071 32.662 -7.719 -2.894 1.552 C24 LMB 2 LMB O5 O5 O 0 1 N N N -48.202 68.102 33.512 -8.177 -3.274 2.762 O5 LMB 3 LMB C23 C23 C 0 1 N N N -46.040 68.814 32.937 -7.990 -1.538 1.057 C23 LMB 4 LMB C22 C22 C 0 1 N N N -44.953 68.723 32.146 -7.464 -1.133 -0.097 C22 LMB 5 LMB C33 C33 C 0 1 N N N -44.957 67.891 30.893 -6.726 -2.112 -0.973 C33 LMB 6 LMB C21 C21 C 0 1 N N N -43.706 69.504 32.500 -7.607 0.305 -0.526 C21 LMB 7 LMB C20 C20 C 0 1 N N S -43.396 70.550 31.428 -6.363 1.089 -0.104 C20 LMB 8 LMB C32 C32 C 0 1 N N N -42.102 71.276 31.781 -6.280 1.129 1.424 C32 LMB 9 LMB C19 C19 C 0 1 N N R -44.550 71.542 31.239 -6.451 2.516 -0.647 C19 LMB 10 LMB O4 O4 O 0 1 N N N -44.633 72.346 32.423 -7.552 3.192 -0.037 O4 LMB 11 LMB C18 C18 C 0 1 N N S -44.415 72.460 30.016 -5.155 3.264 -0.329 C18 LMB 12 LMB C31 C31 C 0 1 N N N -45.571 73.462 29.954 -5.290 4.726 -0.759 C31 LMB 13 LMB C17 C17 C 0 1 N N N -44.416 71.689 28.725 -4.011 2.626 -1.074 C17 LMB 14 LMB O3 O3 O 0 1 N N N -44.996 70.619 28.619 -4.208 2.085 -2.136 O3 LMB 15 LMB C16 C16 C 0 1 N N R -43.712 72.256 27.534 -2.620 2.662 -0.495 C16 LMB 16 LMB C30 C30 C 0 1 N N N -44.590 72.068 26.301 -1.942 3.980 -0.878 C30 LMB 17 LMB C15 C15 C 0 1 N N N -42.408 71.540 27.275 -1.818 1.508 -1.038 C15 LMB 18 LMB C14 C14 C 0 1 N N N -41.204 72.050 27.593 -1.396 0.549 -0.221 C14 LMB 19 LMB C29 C29 C 0 1 N N N -41.042 73.392 28.255 -1.802 0.563 1.230 C29 LMB 20 LMB C13 C13 C 0 1 N N N -40.026 71.238 27.234 -0.531 -0.525 -0.733 C13 LMB 21 LMB C12 C12 C 0 1 N N N -38.780 71.666 27.393 -0.109 -1.484 0.084 C12 LMB 22 LMB C11 C11 C 0 1 N N N -37.645 70.762 26.962 0.777 -2.585 -0.441 C11 LMB 23 LMB C10 C10 C 0 1 N N R -36.555 70.749 28.018 2.055 -2.654 0.397 C10 LMB 24 LMB C28 C28 C 0 1 N N N -37.019 69.986 29.254 1.705 -3.064 1.829 C28 LMB 25 LMB C9 C9 C 0 1 N N N -35.323 70.051 27.485 2.993 -3.670 -0.201 C9 LMB 26 LMB C8 C8 C 0 1 N N N -34.078 70.577 27.450 4.234 -3.321 -0.522 C8 LMB 27 LMB C26 C26 C 0 1 N N N -32.933 69.747 26.892 5.207 -4.362 -1.012 C26 LMB 28 LMB C27 C27 C 0 1 N N N -33.371 68.403 26.347 5.207 -4.381 -2.542 C27 LMB 29 LMB C7 C7 C 0 1 N N N -33.787 71.961 27.915 4.658 -1.918 -0.399 C7 LMB 30 LMB C6 C6 C 0 1 N N N -32.547 72.453 27.953 5.865 -1.549 -0.816 C6 LMB 31 LMB C5 C5 C 0 1 N N R -32.325 73.878 28.400 6.300 -0.112 -0.690 C5 LMB 32 LMB O2 O2 O 0 1 N N N -31.685 74.512 27.281 6.597 0.411 -1.986 O2 LMB 33 LMB C4 C4 C 0 1 N N S -31.460 74.091 29.646 7.548 -0.031 0.191 C4 LMB 34 LMB C25 C25 C 0 1 N N N -30.145 73.335 29.538 8.709 -0.746 -0.503 C25 LMB 35 LMB C3 C3 C 0 1 N N N -31.186 75.586 29.892 7.916 1.436 0.422 C3 LMB 36 LMB C2 C2 C 0 1 N N N -32.432 76.436 29.601 9.087 1.520 1.402 C2 LMB 37 LMB C1 C1 C 0 1 N N N -32.262 77.902 29.905 9.450 2.965 1.629 C1 LMB 38 LMB "O1'" "O1'" O 0 1 N N N -33.246 78.493 30.400 10.456 3.282 2.459 "O1'" LMB 39 LMB O1 O1 O 0 1 N N N -31.176 78.462 29.630 8.835 3.838 1.064 O1 LMB 40 LMB H1 H1 H 0 1 N N N -48.936 67.580 33.210 -7.970 -4.175 3.046 H1 LMB 41 LMB H2 H2 H 0 1 N N N -45.997 69.454 33.806 -8.617 -0.869 1.629 H2 LMB 42 LMB H3 H3 H 0 1 N N N -45.932 67.393 30.786 -5.691 -2.187 -0.641 H3 LMB 43 LMB H4 H4 H 0 1 N N N -44.779 68.539 30.022 -7.202 -3.090 -0.905 H4 LMB 44 LMB H5 H5 H 0 1 N N N -44.163 67.133 30.954 -6.752 -1.765 -2.006 H5 LMB 45 LMB H6 H6 H 0 1 N N N -42.857 68.809 32.582 -7.714 0.351 -1.610 H6 LMB 46 LMB H7 H7 H 0 1 N N N -43.860 70.011 33.464 -8.488 0.739 -0.055 H7 LMB 47 LMB H8 H8 H 0 1 N N N -43.242 70.024 30.474 -5.473 0.602 -0.503 H8 LMB 48 LMB H9 H9 H 0 1 N N N -41.293 70.542 31.911 -6.303 0.113 1.816 H9 LMB 49 LMB H10 H10 H 0 1 N N N -41.839 71.972 30.971 -5.352 1.615 1.725 H10 LMB 50 LMB H11 H11 H 0 1 N N N -42.240 71.838 32.716 -7.128 1.690 1.819 H11 LMB 51 LMB H12 H12 H 0 1 N N N -45.479 70.964 31.127 -6.597 2.485 -1.727 H12 LMB 52 LMB H13 H13 H 0 1 N N N -44.717 71.783 33.183 -7.489 3.257 0.926 H13 LMB 53 LMB H14 H14 H 0 1 N N N -43.471 73.018 30.099 -4.962 3.217 0.742 H14 LMB 54 LMB H15 H15 H 0 1 N N N -45.601 74.046 30.886 -5.570 4.771 -1.812 H15 LMB 55 LMB H16 H16 H 0 1 N N N -45.423 74.140 29.101 -6.059 5.212 -0.158 H16 LMB 56 LMB H17 H17 H 0 1 N N N -46.520 72.920 29.831 -4.339 5.238 -0.614 H17 LMB 57 LMB H18 H18 H 0 1 N N N -43.521 73.328 27.688 -2.677 2.586 0.591 H18 LMB 58 LMB H19 H19 H 0 1 N N N -45.552 72.578 26.454 -2.522 4.814 -0.485 H19 LMB 59 LMB H20 H20 H 0 1 N N N -44.084 72.495 25.422 -0.937 4.006 -0.459 H20 LMB 60 LMB H21 H21 H 0 1 N N N -44.766 70.995 26.137 -1.885 4.056 -1.964 H21 LMB 61 LMB H22 H22 H 0 1 N N N -42.444 70.566 26.809 -1.587 1.460 -2.092 H22 LMB 62 LMB H23 H23 H 0 1 N N N -42.033 73.833 28.438 -2.693 -0.051 1.363 H23 LMB 63 LMB H24 H24 H 0 1 N N N -40.513 73.267 29.212 -0.991 0.162 1.838 H24 LMB 64 LMB H25 H25 H 0 1 N N N -40.461 74.057 27.599 -2.016 1.586 1.538 H25 LMB 65 LMB H26 H26 H 0 1 N N N -40.185 70.252 26.824 -0.240 -0.535 -1.773 H26 LMB 66 LMB H27 H27 H 0 1 N N N -38.580 72.638 27.820 -0.400 -1.474 1.124 H27 LMB 67 LMB H28 H28 H 0 1 N N N -38.027 69.740 26.822 0.249 -3.537 -0.377 H28 LMB 68 LMB H29 H29 H 0 1 N N N -37.227 71.130 26.013 1.034 -2.381 -1.480 H29 LMB 69 LMB H30 H30 H 0 1 N N N -36.302 71.782 28.299 2.536 -1.676 0.406 H30 LMB 70 LMB H31 H31 H 0 1 N N N -36.218 69.986 30.008 1.223 -4.042 1.820 H31 LMB 71 LMB H32 H32 H 0 1 N N N -37.914 70.472 29.670 2.616 -3.113 2.426 H32 LMB 72 LMB H33 H33 H 0 1 N N N -37.260 68.949 28.976 1.026 -2.329 2.262 H33 LMB 73 LMB H34 H34 H 0 1 N N N -35.448 69.050 27.101 2.657 -4.683 -0.369 H34 LMB 74 LMB H35 H35 H 0 1 N N N -32.203 69.575 27.697 6.208 -4.122 -0.652 H35 LMB 75 LMB H36 H36 H 0 1 N N N -32.456 70.314 26.079 4.911 -5.341 -0.636 H36 LMB 76 LMB H37 H37 H 0 1 N N N -32.495 67.860 25.962 5.911 -5.134 -2.896 H37 LMB 77 LMB H38 H38 H 0 1 N N N -33.842 67.817 27.151 4.206 -4.621 -2.902 H38 LMB 78 LMB H39 H39 H 0 1 N N N -34.095 68.556 25.533 5.503 -3.401 -2.918 H39 LMB 79 LMB H40 H40 H 0 1 N N N -34.607 72.588 28.232 3.989 -1.187 0.030 H40 LMB 80 LMB H41 H41 H 0 1 N N N -31.708 71.836 27.666 6.535 -2.280 -1.244 H41 LMB 81 LMB H42 H42 H 0 1 N N N -33.305 74.346 28.576 5.497 0.472 -0.238 H42 LMB 82 LMB H43 H43 H 0 1 N N N -31.511 75.423 27.489 7.304 -0.061 -2.448 H43 LMB 83 LMB H44 H44 H 0 1 N N N -32.011 73.700 30.514 7.347 -0.510 1.150 H44 LMB 84 LMB H45 H45 H 0 1 N N N -29.547 73.507 30.445 8.447 -1.791 -0.667 H45 LMB 85 LMB H46 H46 H 0 1 N N N -30.348 72.259 29.431 8.910 -0.267 -1.461 H46 LMB 86 LMB H47 H47 H 0 1 N N N -29.588 73.692 28.659 9.598 -0.689 0.125 H47 LMB 87 LMB H48 H48 H 0 1 N N N -30.367 75.913 29.234 8.202 1.891 -0.526 H48 LMB 88 LMB H49 H49 H 0 1 N N N -30.892 75.729 30.942 7.057 1.965 0.835 H49 LMB 89 LMB H50 H50 H 0 1 N N N -32.680 76.331 28.535 8.801 1.064 2.350 H50 LMB 90 LMB H51 H51 H 0 1 N N N -33.263 76.051 30.211 9.946 0.990 0.989 H51 LMB 91 LMB H52 H52 H 0 1 N N N -33.034 79.410 30.527 10.652 4.222 2.572 H52 LMB 92 # 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 LMB C30 C16 SING N N 1 LMB C27 C26 SING N N 2 LMB C26 C8 SING N N 3 LMB C11 C12 SING N N 4 LMB C11 C10 SING N N 5 LMB C13 C12 DOUB N E 6 LMB C13 C14 SING N N 7 LMB C15 C16 SING N N 8 LMB C15 C14 DOUB N E 9 LMB O2 C5 SING N N 10 LMB C8 C9 DOUB N Z 11 LMB C8 C7 SING N N 12 LMB C9 C10 SING N N 13 LMB C16 C17 SING N N 14 LMB C14 C29 SING N N 15 LMB C7 C6 DOUB N E 16 LMB C6 C5 SING N N 17 LMB C10 C28 SING N N 18 LMB C5 C4 SING N N 19 LMB O3 C17 DOUB N N 20 LMB C17 C18 SING N N 21 LMB C25 C4 SING N N 22 LMB C2 C3 SING N N 23 LMB C2 C1 SING N N 24 LMB O1 C1 DOUB N N 25 LMB C4 C3 SING N N 26 LMB C1 "O1'" SING N N 27 LMB C31 C18 SING N N 28 LMB C18 C19 SING N N 29 LMB C33 C22 SING N N 30 LMB C19 C20 SING N N 31 LMB C19 O4 SING N N 32 LMB C20 C32 SING N N 33 LMB C20 C21 SING N N 34 LMB O6 C24 DOUB N N 35 LMB C22 C21 SING N N 36 LMB C22 C23 DOUB N E 37 LMB C24 C23 SING N N 38 LMB C24 O5 SING N N 39 LMB O5 H1 SING N N 40 LMB C23 H2 SING N N 41 LMB C33 H3 SING N N 42 LMB C33 H4 SING N N 43 LMB C33 H5 SING N N 44 LMB C21 H6 SING N N 45 LMB C21 H7 SING N N 46 LMB C20 H8 SING N N 47 LMB C32 H9 SING N N 48 LMB C32 H10 SING N N 49 LMB C32 H11 SING N N 50 LMB C19 H12 SING N N 51 LMB O4 H13 SING N N 52 LMB C18 H14 SING N N 53 LMB C31 H15 SING N N 54 LMB C31 H16 SING N N 55 LMB C31 H17 SING N N 56 LMB C16 H18 SING N N 57 LMB C30 H19 SING N N 58 LMB C30 H20 SING N N 59 LMB C30 H21 SING N N 60 LMB C15 H22 SING N N 61 LMB C29 H23 SING N N 62 LMB C29 H24 SING N N 63 LMB C29 H25 SING N N 64 LMB C13 H26 SING N N 65 LMB C12 H27 SING N N 66 LMB C11 H28 SING N N 67 LMB C11 H29 SING N N 68 LMB C10 H30 SING N N 69 LMB C28 H31 SING N N 70 LMB C28 H32 SING N N 71 LMB C28 H33 SING N N 72 LMB C9 H34 SING N N 73 LMB C26 H35 SING N N 74 LMB C26 H36 SING N N 75 LMB C27 H37 SING N N 76 LMB C27 H38 SING N N 77 LMB C27 H39 SING N N 78 LMB C7 H40 SING N N 79 LMB C6 H41 SING N N 80 LMB C5 H42 SING N N 81 LMB O2 H43 SING N N 82 LMB C4 H44 SING N N 83 LMB C25 H45 SING N N 84 LMB C25 H46 SING N N 85 LMB C25 H47 SING N N 86 LMB C3 H48 SING N N 87 LMB C3 H49 SING N N 88 LMB C2 H50 SING N N 89 LMB C2 H51 SING N N 90 LMB "O1'" H52 SING N N 91 # 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 LMB SMILES ACDLabs 12.01 "O=C(O)CCC(C)C(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)CC" LMB InChI InChI 1.03 ;InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 ; LMB InChIKey InChI 1.03 GCBBLAVMGONVHO-XYERBDPFSA-N LMB SMILES_CANONICAL CACTVS 3.370 "CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O" LMB SMILES CACTVS 3.370 "CCC(C=C[CH](O)[CH](C)CCC(O)=O)=C[CH](C)CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O" LMB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]([C@@H](C)CCC(=O)O)O" LMB SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC(C(C)CCC(=O)O)O" # 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 LMB "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid" LMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-3,5,7,9,11,15,21-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-tetracosa-2,10,12,16,18-pentaenedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LMB "Create component" 2012-10-11 RCSB LMB "Initial release" 2013-01-04 RCSB #