data_M8Y # _chem_comp.id M8Y _chem_comp.name "methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H50 Br N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-01 _chem_comp.pdbx_modified_date 2013-11-01 _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 728.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8Y _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 3ZPT _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 M8Y C1 C1 C 0 1 N N R 12.162 24.162 4.650 1.906 0.628 -0.325 C1 M8Y 1 M8Y N1 N1 N 0 1 N N N 10.432 25.473 5.702 3.362 -0.954 0.909 N1 M8Y 2 M8Y O1 O1 O 0 1 N N N 12.531 25.496 4.241 1.375 -0.521 -0.988 O1 M8Y 3 M8Y BR1 BR1 BR 0 0 N N N 16.453 16.456 10.818 -7.708 2.463 -0.368 BR1 M8Y 4 M8Y C2 C2 C 0 1 N N N 11.105 24.262 5.594 3.222 0.274 0.320 C2 M8Y 5 M8Y N2 N2 N 0 1 N N N 15.443 22.292 7.262 -1.667 0.534 2.073 N2 M8Y 6 M8Y O2 O2 O 0 1 N N N 10.626 23.279 6.182 4.141 1.065 0.316 O2 M8Y 7 M8Y C3 C3 C 0 1 N N S 9.208 25.714 6.504 4.710 -1.199 1.484 C3 M8Y 8 M8Y N3 N3 N 0 1 N N N 15.940 21.695 6.263 -2.114 -0.682 1.642 N3 M8Y 9 M8Y O3 O3 O 0 1 N N N 14.154 20.263 6.072 -1.890 -0.090 -0.484 O3 M8Y 10 M8Y C4 C4 C 0 1 N N N 9.560 26.567 7.733 4.844 -2.671 1.878 C4 M8Y 11 M8Y N4 N4 N 0 1 N N N 16.864 18.797 5.609 -3.131 -2.136 -1.584 N4 M8Y 12 M8Y O4 O4 O 0 1 N N N 18.900 19.527 5.067 -4.866 -3.507 -1.388 O4 M8Y 13 M8Y C5 C5 C 0 1 N N N 10.645 25.893 8.585 6.270 -2.942 2.361 C5 M8Y 14 M8Y N5 N5 N 0 1 N N N 7.064 25.864 5.380 6.806 -0.086 0.779 N5 M8Y 15 M8Y O5 O5 O 0 1 N N N 18.696 17.885 6.594 -4.433 -2.739 -3.424 O5 M8Y 16 M8Y O6 O6 O 0 1 N N N 8.513 27.551 5.264 5.614 -1.266 -0.700 O6 M8Y 17 M8Y C7 C7 C 0 1 N N N 13.441 23.488 5.214 0.922 1.100 0.747 C7 M8Y 18 M8Y C8 C8 C 0 1 N N N 13.854 24.105 6.570 0.698 -0.020 1.764 C8 M8Y 19 M8Y C9 C9 C 0 1 N N N 15.300 23.726 6.976 -0.377 0.407 2.765 C9 M8Y 20 M8Y C10 C10 C 0 1 N N N 16.335 22.112 8.429 -2.664 1.186 2.934 C10 M8Y 21 M8Y C11 C11 C 0 1 Y N N 16.335 20.790 8.920 -3.897 1.498 2.126 C11 M8Y 22 M8Y C12 C12 C 0 1 N N N 15.271 20.651 5.709 -2.248 -0.922 0.323 C12 M8Y 23 M8Y C13 C13 C 0 1 N N S 16.159 19.791 4.798 -2.844 -2.223 -0.150 C13 M8Y 24 M8Y C14 C14 C 0 1 N N N 15.420 19.104 3.653 -1.852 -3.360 0.103 C14 M8Y 25 M8Y C15 C15 C 0 1 N N N 14.551 20.117 2.905 -0.529 -3.048 -0.600 C15 M8Y 26 M8Y C16 C16 C 0 1 N N N 16.455 18.544 2.678 -1.609 -3.500 1.607 C16 M8Y 27 M8Y C17 C17 C 0 1 N N N 14.553 17.944 4.172 -2.424 -4.668 -0.445 C17 M8Y 28 M8Y C18 C18 C 0 1 N N N 18.175 18.829 5.792 -4.169 -2.819 -2.106 C18 M8Y 29 M8Y C19 C19 C 0 1 N N N 20.105 18.029 6.758 -5.566 -3.502 -3.917 C19 M8Y 30 M8Y C20 C20 C 0 1 Y N N 15.165 20.191 9.377 -4.919 0.571 2.039 C20 M8Y 31 M8Y C21 C21 C 0 1 Y N N 15.197 18.885 9.869 -6.050 0.857 1.298 C21 M8Y 32 M8Y C22 C22 C 0 1 Y N N 16.403 18.209 10.023 -6.161 2.072 0.645 C22 M8Y 33 M8Y C23 C23 C 0 1 Y N N 17.580 18.834 9.629 -5.138 2.999 0.733 C23 M8Y 34 M8Y C24 C24 C 0 1 Y N N 17.532 20.099 9.048 -4.009 2.714 1.477 C24 M8Y 35 M8Y C25 C25 C 0 1 N N N 11.670 23.370 3.400 2.134 1.748 -1.344 C25 M8Y 36 M8Y C26 C26 C 0 1 Y N N 10.396 23.775 2.946 3.616 1.916 -1.566 C26 M8Y 37 M8Y C27 C27 C 0 1 Y N N 10.214 24.996 2.292 4.232 1.281 -2.628 C27 M8Y 38 M8Y C28 C28 C 0 1 Y N N 8.938 25.399 1.886 5.592 1.426 -2.826 C28 M8Y 39 M8Y C29 C29 C 0 1 Y N N 7.819 24.612 2.149 6.337 2.207 -1.962 C29 M8Y 40 M8Y C30 C30 C 0 1 Y N N 8.001 23.408 2.825 5.720 2.849 -0.905 C30 M8Y 41 M8Y C31 C31 C 0 1 Y N N 9.284 22.966 3.165 4.359 2.704 -0.707 C31 M8Y 42 M8Y C32 C32 C 0 1 N N N 6.544 25.040 1.711 7.822 2.352 -2.171 C32 M8Y 43 M8Y C33 C33 C 0 1 N N N 5.515 24.790 2.626 8.510 2.487 -0.838 C33 M8Y 44 M8Y C34 C34 C 0 1 N N N 8.275 26.433 5.721 5.737 -0.858 0.435 C34 M8Y 45 M8Y C35 C35 C 0 1 N N N 8.289 26.753 8.578 3.856 -2.990 3.002 C35 M8Y 46 M8Y C36 C36 C 0 1 N N N 5.352 25.465 3.839 8.480 1.501 0.023 C36 M8Y 47 M8Y C37 C37 C 0 1 N N N 6.198 26.456 4.339 7.755 0.224 -0.312 C37 M8Y 48 M8Y HN1 HN1 H 0 1 N N N 10.806 26.250 5.195 2.645 -1.607 0.947 HN1 M8Y 49 M8Y HO1 HO1 H 0 1 N N N 13.238 25.450 3.608 1.947 -0.873 -1.684 HO1 M8Y 50 M8Y H3 H3 H 0 1 N N N 8.784 24.756 6.838 4.856 -0.569 2.361 H3 M8Y 51 M8Y HN3 HN3 H 0 1 N N N 16.818 21.989 5.885 -2.335 -1.374 2.285 HN3 M8Y 52 M8Y H4 H4 H 0 1 N N N 9.920 27.551 7.400 4.627 -3.300 1.015 H4 M8Y 53 M8Y HN4 HN4 H 0 1 N N N 16.336 18.066 6.041 -2.574 -1.587 -2.158 HN4 M8Y 54 M8Y H5 H5 H 0 1 N N N 10.875 26.526 9.455 6.487 -2.314 3.225 H5 M8Y 55 M8Y H5A H5A H 0 1 N N N 10.284 24.913 8.930 6.365 -3.991 2.642 H5A M8Y 56 M8Y H5B H5B H 0 1 N N N 11.554 25.757 7.980 6.974 -2.715 1.561 H5B M8Y 57 M8Y HN5 HN5 H 0 1 N N N 6.766 25.032 5.848 6.937 0.239 1.683 HN5 M8Y 58 M8Y H7 H7 H 0 1 N N N 13.247 22.414 5.354 1.330 1.975 1.254 H7 M8Y 59 M8Y H7A H7A H 0 1 N N N 14.263 23.622 4.495 -0.027 1.361 0.279 H7A M8Y 60 M8Y H8 H8 H 0 1 N N N 13.784 25.200 6.496 0.374 -0.923 1.245 H8 M8Y 61 M8Y H8A H8A H 0 1 N N N 13.163 23.745 7.347 1.629 -0.221 2.295 H8A M8Y 62 M8Y H9 H9 H 0 1 N N N 15.575 24.295 7.876 -0.104 1.366 3.205 H9 M8Y 63 M8Y H9A H9A H 0 1 N N N 15.979 23.992 6.153 -0.460 -0.343 3.552 H9A M8Y 64 M8Y H10 H10 H 0 1 N N N 17.360 22.376 8.131 -2.926 0.520 3.755 H10 M8Y 65 M8Y H10A H10A H 0 0 N N N 16.002 22.785 9.233 -2.248 2.111 3.334 H10A M8Y 66 M8Y H13 H13 H 0 1 N N N 16.909 20.459 4.349 -3.767 -2.419 0.394 H13 M8Y 67 M8Y H15 H15 H 0 1 N N N 14.023 19.612 2.083 -0.166 -2.073 -0.275 H15 M8Y 68 M8Y H15A H15A H 0 0 N N N 13.817 20.553 3.599 0.206 -3.812 -0.346 H15A M8Y 69 M8Y H15B H15B H 0 0 N N N 15.188 20.915 2.496 -0.684 -3.037 -1.679 H15B M8Y 70 M8Y H16 H16 H 0 1 N N N 15.941 18.044 1.844 -2.557 -3.688 2.112 H16 M8Y 71 M8Y H16A H16A H 0 0 N N N 17.073 19.366 2.288 -0.928 -4.331 1.790 H16A M8Y 72 M8Y H16B H16B H 0 0 N N N 17.096 17.819 3.201 -1.170 -2.579 1.992 H16B M8Y 73 M8Y H17 H17 H 0 1 N N N 14.033 17.468 3.328 -2.597 -4.569 -1.517 H17 M8Y 74 M8Y H17A H17A H 0 0 N N N 15.194 17.203 4.673 -1.717 -5.478 -0.265 H17A M8Y 75 M8Y H17B H17B H 0 0 N N N 13.812 18.331 4.887 -3.367 -4.890 0.056 H17B M8Y 76 M8Y H19 H19 H 0 1 N N N 20.481 17.235 7.420 -5.407 -4.561 -3.714 H19 M8Y 77 M8Y H19A H19A H 0 0 N N N 20.598 17.952 5.778 -6.475 -3.168 -3.415 H19A M8Y 78 M8Y H19B H19B H 0 0 N N N 20.324 19.011 7.202 -5.667 -3.349 -4.991 H19B M8Y 79 M8Y H20 H20 H 0 1 N N N 14.233 20.736 9.351 -4.832 -0.377 2.549 H20 M8Y 80 M8Y H21 H21 H 0 1 N N N 14.273 18.393 10.134 -6.848 0.133 1.230 H21 M8Y 81 M8Y H23 H23 H 0 1 N N N 18.530 18.340 9.773 -5.223 3.947 0.222 H23 M8Y 82 M8Y H24 H24 H 0 1 N N N 18.445 20.551 8.690 -3.212 3.440 1.549 H24 M8Y 83 M8Y H25 H25 H 0 1 N N N 12.394 23.519 2.585 1.651 1.488 -2.286 H25 M8Y 84 M8Y H25A H25A H 0 0 N N N 11.625 22.302 3.659 1.715 2.679 -0.963 H25A M8Y 85 M8Y H27 H27 H 0 1 N N N 11.064 25.633 2.099 3.650 0.670 -3.303 H27 M8Y 86 M8Y H28 H28 H 0 1 N N N 8.818 26.335 1.360 6.073 0.930 -3.656 H28 M8Y 87 M8Y H30 H30 H 0 1 N N N 7.142 22.809 3.090 6.300 3.464 -0.233 H30 M8Y 88 M8Y H31 H31 H 0 1 N N N 9.413 21.987 3.602 3.877 3.206 0.119 H31 M8Y 89 M8Y H32 H32 H 0 1 N N N 6.587 26.124 1.526 8.203 1.472 -2.689 H32 M8Y 90 M8Y H32A H32A H 0 0 N N N 6.307 24.517 0.773 8.018 3.240 -2.772 H32A M8Y 91 M8Y H33 H33 H 0 1 N N N 4.797 24.022 2.378 9.033 3.401 -0.592 H33 M8Y 92 M8Y H35 H35 H 0 1 N N N 8.523 27.362 9.464 2.836 -2.883 2.631 H35 M8Y 93 M8Y H35A H35A H 0 0 N N N 7.520 27.260 7.977 4.012 -4.013 3.344 H35A M8Y 94 M8Y H35B H35B H 0 0 N N N 7.915 25.770 8.898 4.015 -2.302 3.832 H35B M8Y 95 M8Y H36 H36 H 0 1 N N N 4.497 25.196 4.442 8.977 1.604 0.977 H36 M8Y 96 M8Y H37 H37 H 0 1 N N N 5.598 27.268 4.775 8.474 -0.589 -0.413 H37 M8Y 97 M8Y H37A H37A H 0 0 N N N 6.820 26.856 3.525 7.208 0.349 -1.247 H37A M8Y 98 # 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 M8Y C1 O1 SING N N 1 M8Y C1 C2 SING N N 2 M8Y C1 C7 SING N N 3 M8Y C1 C25 SING N N 4 M8Y N1 C2 SING N N 5 M8Y N1 C3 SING N N 6 M8Y BR1 C22 SING N N 7 M8Y C2 O2 DOUB N N 8 M8Y N2 N3 SING N N 9 M8Y N2 C9 SING N N 10 M8Y N2 C10 SING N N 11 M8Y C3 C4 SING N N 12 M8Y C3 C34 SING N N 13 M8Y N3 C12 SING N N 14 M8Y O3 C12 DOUB N N 15 M8Y C4 C5 SING N N 16 M8Y C4 C35 SING N N 17 M8Y N4 C13 SING N N 18 M8Y N4 C18 SING N N 19 M8Y O4 C18 DOUB N N 20 M8Y N5 C34 SING N N 21 M8Y N5 C37 SING N N 22 M8Y O5 C18 SING N N 23 M8Y O5 C19 SING N N 24 M8Y O6 C34 DOUB N N 25 M8Y C7 C8 SING N N 26 M8Y C8 C9 SING N N 27 M8Y C10 C11 SING N N 28 M8Y C11 C20 DOUB Y N 29 M8Y C11 C24 SING Y N 30 M8Y C12 C13 SING N N 31 M8Y C13 C14 SING N N 32 M8Y C14 C15 SING N N 33 M8Y C14 C16 SING N N 34 M8Y C14 C17 SING N N 35 M8Y C20 C21 SING Y N 36 M8Y C21 C22 DOUB Y N 37 M8Y C22 C23 SING Y N 38 M8Y C23 C24 DOUB Y N 39 M8Y C25 C26 SING N N 40 M8Y C26 C27 DOUB Y N 41 M8Y C26 C31 SING Y N 42 M8Y C27 C28 SING Y N 43 M8Y C28 C29 DOUB Y N 44 M8Y C29 C30 SING Y N 45 M8Y C29 C32 SING N N 46 M8Y C30 C31 DOUB Y N 47 M8Y C32 C33 SING N N 48 M8Y C33 C36 DOUB N Z 49 M8Y C36 C37 SING N N 50 M8Y N1 HN1 SING N N 51 M8Y O1 HO1 SING N N 52 M8Y C3 H3 SING N N 53 M8Y N3 HN3 SING N N 54 M8Y C4 H4 SING N N 55 M8Y N4 HN4 SING N N 56 M8Y C5 H5 SING N N 57 M8Y C5 H5A SING N N 58 M8Y C5 H5B SING N N 59 M8Y N5 HN5 SING N N 60 M8Y C7 H7 SING N N 61 M8Y C7 H7A SING N N 62 M8Y C8 H8 SING N N 63 M8Y C8 H8A SING N N 64 M8Y C9 H9 SING N N 65 M8Y C9 H9A SING N N 66 M8Y C10 H10 SING N N 67 M8Y C10 H10A SING N N 68 M8Y C13 H13 SING N N 69 M8Y C15 H15 SING N N 70 M8Y C15 H15A SING N N 71 M8Y C15 H15B SING N N 72 M8Y C16 H16 SING N N 73 M8Y C16 H16A SING N N 74 M8Y C16 H16B SING N N 75 M8Y C17 H17 SING N N 76 M8Y C17 H17A SING N N 77 M8Y C17 H17B SING N N 78 M8Y C19 H19 SING N N 79 M8Y C19 H19A SING N N 80 M8Y C19 H19B SING N N 81 M8Y C20 H20 SING N N 82 M8Y C21 H21 SING N N 83 M8Y C23 H23 SING N N 84 M8Y C24 H24 SING N N 85 M8Y C25 H25 SING N N 86 M8Y C25 H25A SING N N 87 M8Y C27 H27 SING N N 88 M8Y C28 H28 SING N N 89 M8Y C30 H30 SING N N 90 M8Y C31 H31 SING N N 91 M8Y C32 H32 SING N N 92 M8Y C32 H32A SING N N 93 M8Y C33 H33 SING N N 94 M8Y C35 H35 SING N N 95 M8Y C35 H35A SING N N 96 M8Y C35 H35B SING N N 97 M8Y C36 H36 SING N N 98 M8Y C37 H37 SING N N 99 M8Y C37 H37A SING N N 100 # 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 M8Y InChI InChI 1.03 ;InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1 ; M8Y InChIKey InChI 1.03 BWYPGXCADMHJEF-MFVTUPNBSA-N M8Y SMILES_CANONICAL CACTVS 3.370 "COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C" M8Y SMILES CACTVS 3.370 "COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C" M8Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O" M8Y SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)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 M8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M8Y "Create component" 2013-03-01 EBI M8Y "Initial release" 2013-11-06 RCSB #