data_MRB # _chem_comp.id MRB _chem_comp.name "Bottromycin A2 derivative" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H62 N8 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-21 _chem_comp.pdbx_modified_date 2020-07-10 _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 855.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRB _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 6T6Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MRB C15 C1 C 0 1 N N S -13.129 -7.060 -25.033 1.881 -1.723 -0.430 C15 MRB 1 MRB C17 C2 C 0 1 Y N N -11.002 -6.804 -23.681 1.671 -1.212 -2.872 C17 MRB 2 MRB C20 C3 C 0 1 Y N N -11.328 -4.087 -23.378 3.926 -2.704 -3.448 C20 MRB 3 MRB C21 C4 C 0 1 Y N N -12.261 -4.836 -24.092 3.482 -2.599 -2.143 C21 MRB 4 MRB C22 C5 C 0 1 N N N -13.786 -8.153 -24.216 0.387 -2.045 -0.363 C22 MRB 5 MRB C26 C6 C 0 1 N N N -14.813 -9.521 -30.118 6.572 -1.223 1.770 C26 MRB 6 MRB C02 C7 C 0 1 N N N -14.997 -5.409 -30.786 -2.958 -0.618 -0.449 C02 MRB 7 MRB C04 C8 C 0 1 N N S -12.921 -3.963 -31.278 -2.838 1.141 -2.072 C04 MRB 8 MRB C05 C9 C 0 1 N N N -12.499 -2.936 -32.325 -3.554 1.672 -3.314 C05 MRB 9 MRB C06 C10 C 0 1 N N N -13.466 -1.744 -32.405 -2.880 2.964 -3.779 C06 MRB 10 MRB C07 C11 C 0 1 N N N -12.491 -3.622 -33.704 -3.481 0.629 -4.431 C07 MRB 11 MRB C08 C12 C 0 1 N N N -11.097 -2.423 -32.013 -5.020 1.955 -2.976 C08 MRB 12 MRB C09 C13 C 0 1 N N N -12.795 -3.548 -29.694 -2.832 2.182 -0.984 C09 MRB 13 MRB C11 C14 C 0 1 N N S -10.844 -5.102 -29.107 -0.452 2.246 -1.196 C11 MRB 14 MRB C12 C15 C 0 1 N N N -11.141 -6.459 -28.340 0.359 1.355 -0.292 C12 MRB 15 MRB C14 C16 C 0 1 N N S -12.444 -7.594 -26.361 2.118 -0.294 0.063 C14 MRB 16 MRB C16 C17 C 0 1 Y N N -12.142 -6.221 -24.252 2.358 -1.848 -1.854 C16 MRB 17 MRB C18 C18 C 0 1 Y N N -10.068 -6.064 -22.968 2.109 -1.327 -4.178 C18 MRB 18 MRB C19 C19 C 0 1 Y N N -10.219 -4.694 -22.807 3.236 -2.073 -4.466 C19 MRB 19 MRB C23 C20 C 0 1 N N N -13.362 -8.674 -27.031 3.591 0.017 0.012 C23 MRB 20 MRB C25 C21 C 0 1 N N R -15.153 -9.484 -28.607 5.849 -0.188 0.905 C25 MRB 21 MRB C27 C22 C 0 1 N N N -13.507 -10.229 -30.371 6.322 -2.602 1.216 C27 MRB 22 MRB C29 C23 C 0 1 N N N -12.788 -12.158 -31.479 6.579 -4.971 1.228 C29 MRB 23 MRB C31 C24 C 0 1 Y N N -16.599 -9.295 -28.316 6.197 1.198 1.385 C31 MRB 24 MRB C33 C25 C 0 1 Y N N -18.792 -8.939 -28.521 6.144 2.968 2.731 C33 MRB 25 MRB C34 C26 C 0 1 Y N N -18.752 -9.083 -27.169 7.000 3.479 1.841 C34 MRB 26 MRB C38 C27 C 0 1 N N N -9.500 -4.587 -28.430 0.347 3.511 -1.515 C38 MRB 27 MRB C39 C28 C 0 1 N N N -9.175 -3.172 -28.957 -0.522 4.471 -2.332 C39 MRB 28 MRB C40 C29 C 0 1 N N N -9.640 -4.492 -26.902 0.769 4.191 -0.211 C40 MRB 29 MRB C41 C30 C 0 1 N N N -8.301 -5.494 -28.723 1.592 3.139 -2.323 C41 MRB 30 MRB C42 C31 C 0 1 N N S -16.561 -5.563 -30.686 -3.626 -1.694 0.355 C42 MRB 31 MRB C43 C32 C 0 1 N N N -17.491 -5.284 -31.896 -3.729 -2.967 -0.491 C43 MRB 32 MRB C44 C33 C 0 1 N N N -18.985 -5.534 -31.631 -4.263 -4.111 0.374 C44 MRB 33 MRB C46 C34 C 0 1 N N N -19.304 -4.173 -34.399 -5.024 -6.841 0.551 C46 MRB 34 MRB C48 C35 C 0 1 N N N -17.264 -5.154 -28.230 -5.046 -0.336 1.778 C48 MRB 35 MRB C49 C36 C 0 1 N N S -17.468 -4.117 -27.112 -3.796 0.154 2.432 C49 MRB 36 MRB C50 C37 C 0 1 N N R -18.860 -3.435 -27.173 -3.570 -0.422 3.834 C50 MRB 37 MRB C51 C38 C 0 1 N N N -20.033 -4.221 -27.738 -4.872 -0.883 4.486 C51 MRB 38 MRB C52 C39 C 0 1 N N N -18.624 -2.223 -28.083 -2.957 0.742 4.642 C52 MRB 39 MRB C53 C40 C 0 1 N N N -17.130 -1.879 -27.922 -2.922 1.951 3.685 C53 MRB 40 MRB C55 C41 C 0 1 N N N -15.021 -3.232 -27.397 -4.540 2.437 1.810 C55 MRB 41 MRB C56 C42 C 0 1 N N N -13.993 -2.121 -27.902 -3.918 3.388 0.808 C56 MRB 42 MRB N03 N1 N 0 1 N N N -14.377 -4.254 -31.259 -3.583 -0.018 -1.500 N03 MRB 43 MRB N10 N2 N 0 1 N N N -11.928 -4.110 -28.901 -1.702 2.614 -0.526 N10 MRB 44 MRB N13 N3 N 0 1 N N N -12.061 -6.449 -27.242 1.390 0.645 -0.794 N13 MRB 45 MRB N24 N4 N 0 1 N N N -14.300 -8.419 -28.013 4.402 -0.391 1.008 N24 MRB 46 MRB N32 N5 N 0 1 Y N N -17.554 -9.059 -29.197 5.735 1.746 2.457 N32 MRB 47 MRB N47 N6 N 0 1 N N N -16.854 -4.706 -29.497 -4.987 -1.257 0.757 N47 MRB 48 MRB N54 N7 N 0 1 N N N -16.433 -3.118 -27.445 -3.829 1.622 2.580 N54 MRB 49 MRB N57 N8 N 0 1 N N N -13.766 -2.578 -29.267 -4.030 2.668 -0.494 N57 MRB 50 MRB O01 O1 O 0 1 N N N -14.326 -6.343 -30.370 -1.827 -0.282 -0.160 O01 MRB 51 MRB O28 O2 O 0 1 N N N -13.631 -11.604 -30.566 6.862 -3.674 1.816 O28 MRB 52 MRB O30 O3 O 0 1 N N N -12.400 -9.733 -30.398 5.637 -2.743 0.231 O30 MRB 53 MRB O36 O4 O 0 1 N N N -13.282 -9.846 -26.705 4.048 0.636 -0.927 O36 MRB 54 MRB O37 O5 O 0 1 N N N -10.598 -7.497 -28.641 0.085 1.276 0.887 O37 MRB 55 MRB O58 O6 O 0 1 N N N -14.584 -4.323 -27.048 -5.745 2.431 1.864 O58 MRB 56 MRB O59 O7 O 0 1 N N N -17.440 -6.344 -28.010 -6.142 0.076 2.117 O59 MRB 57 MRB S35 S1 S 0 1 Y N N -17.169 -9.370 -26.656 7.267 2.269 0.589 S35 MRB 58 MRB S45 S2 S 0 1 N N N -20.081 -4.546 -32.780 -4.385 -5.619 -0.627 S45 MRB 59 MRB H151 H1 H 0 0 N N N -13.932 -6.383 -25.359 2.432 -2.421 0.200 H151 MRB 60 MRB H171 H2 H 0 0 N N N -10.845 -7.866 -23.800 0.791 -0.629 -2.646 H171 MRB 61 MRB H201 H3 H 0 0 N N N -11.470 -3.022 -23.268 4.807 -3.287 -3.674 H201 MRB 62 MRB H211 H4 H 0 0 N N N -13.105 -4.330 -24.537 4.022 -3.092 -1.348 H211 MRB 63 MRB H222 H5 H 0 0 N N N -14.239 -7.715 -23.314 0.232 -3.100 -0.591 H222 MRB 64 MRB H221 H6 H 0 0 N N N -14.566 -8.642 -24.818 0.014 -1.832 0.639 H221 MRB 65 MRB H223 H7 H 0 0 N N N -13.030 -8.896 -23.923 -0.150 -1.434 -1.088 H223 MRB 66 MRB H261 H8 H 0 0 N N N -14.740 -8.490 -30.494 7.642 -1.017 1.764 H261 MRB 67 MRB H262 H9 H 0 0 N N N -15.616 -10.050 -30.653 6.197 -1.169 2.792 H262 MRB 68 MRB H041 H10 H 0 0 N N N -12.355 -4.894 -31.431 -1.819 0.849 -2.318 H041 MRB 69 MRB H063 H11 H 0 0 N N N -13.496 -1.230 -31.433 -2.883 3.689 -2.964 H063 MRB 70 MRB H062 H12 H 0 0 N N N -13.121 -1.044 -33.180 -1.852 2.752 -4.072 H062 MRB 71 MRB H061 H13 H 0 0 N N N -14.473 -2.106 -32.660 -3.424 3.373 -4.630 H061 MRB 72 MRB H072 H14 H 0 0 N N N -11.806 -4.483 -33.682 -3.991 1.007 -5.316 H072 MRB 73 MRB H073 H15 H 0 0 N N N -13.507 -3.967 -33.947 -2.437 0.427 -4.671 H073 MRB 74 MRB H071 H16 H 0 0 N N N -12.154 -2.906 -34.468 -3.961 -0.292 -4.100 H071 MRB 75 MRB H083 H17 H 0 0 N N N -11.096 -1.932 -31.029 -5.097 2.917 -2.470 H083 MRB 76 MRB H082 H18 H 0 0 N N N -10.392 -3.267 -32.002 -5.606 1.979 -3.895 H082 MRB 77 MRB H081 H19 H 0 0 N N N -10.791 -1.700 -32.784 -5.400 1.169 -2.323 H081 MRB 78 MRB H111 H20 H 0 0 N N N -10.676 -5.301 -30.176 -0.678 1.716 -2.122 H111 MRB 79 MRB H141 H21 H 0 0 N N N -11.519 -8.106 -26.056 1.762 -0.201 1.089 H141 MRB 80 MRB H181 H22 H 0 0 N N N -9.213 -6.561 -22.533 1.569 -0.834 -4.973 H181 MRB 81 MRB H191 H23 H 0 0 N N N -9.494 -4.117 -22.253 3.583 -2.155 -5.486 H191 MRB 82 MRB H251 H24 H 0 0 N N N -14.842 -10.448 -28.178 6.159 -0.302 -0.133 H251 MRB 83 MRB H291 H25 H 0 0 N N N -12.978 -13.239 -31.546 7.074 -5.749 1.809 H291 MRB 84 MRB H293 H26 H 0 0 N N N -12.957 -11.695 -32.462 5.503 -5.145 1.231 H293 MRB 85 MRB H292 H27 H 0 0 N N N -11.747 -11.988 -31.167 6.949 -4.994 0.203 H292 MRB 86 MRB H331 H28 H 0 0 N N N -19.714 -8.744 -29.048 5.814 3.513 3.603 H331 MRB 87 MRB H341 H29 H 0 0 N N N -19.610 -9.022 -26.517 7.448 4.461 1.881 H341 MRB 88 MRB H391 H30 H 0 0 N N N -8.246 -2.811 -28.492 -1.460 4.648 -1.806 H391 MRB 89 MRB H393 H31 H 0 0 N N N -9.048 -3.208 -30.049 0.005 5.416 -2.464 H393 MRB 90 MRB H392 H32 H 0 0 N N N -10.000 -2.489 -28.706 -0.730 4.031 -3.308 H392 MRB 91 MRB H402 H33 H 0 0 N N N -8.695 -4.134 -26.468 1.388 3.507 0.370 H402 MRB 92 MRB H401 H34 H 0 0 N N N -10.448 -3.789 -26.651 1.338 5.092 -0.438 H401 MRB 93 MRB H403 H35 H 0 0 N N N -9.878 -5.485 -26.493 -0.118 4.456 0.364 H403 MRB 94 MRB H411 H36 H 0 0 N N N -7.405 -5.088 -28.231 1.308 2.486 -3.148 H411 MRB 95 MRB H412 H37 H 0 0 N N N -8.504 -6.505 -28.340 2.054 4.044 -2.717 H412 MRB 96 MRB H413 H38 H 0 0 N N N -8.133 -5.540 -29.809 2.301 2.620 -1.678 H413 MRB 97 MRB H421 H39 H 0 0 N N N -16.747 -6.605 -30.386 -3.030 -1.908 1.243 H421 MRB 98 MRB H432 H40 H 0 0 N N N -17.177 -5.934 -32.726 -4.409 -2.795 -1.326 H432 MRB 99 MRB H431 H41 H 0 0 N N N -17.367 -4.231 -32.188 -2.743 -3.230 -0.873 H431 MRB 100 MRB H441 H42 H 0 0 N N N -19.213 -5.250 -30.593 -3.584 -4.283 1.209 H441 MRB 101 MRB H442 H43 H 0 0 N N N -19.196 -6.604 -31.773 -5.249 -3.848 0.756 H442 MRB 102 MRB H462 H44 H 0 0 N N N -20.005 -3.593 -35.017 -5.140 -7.802 0.051 H462 MRB 103 MRB H463 H45 H 0 0 N N N -18.386 -3.589 -34.239 -4.326 -6.945 1.382 H463 MRB 104 MRB H461 H46 H 0 0 N N N -19.055 -5.114 -34.912 -5.991 -6.510 0.929 H461 MRB 105 MRB H491 H47 H 0 0 N N N -17.298 -4.568 -26.123 -2.928 -0.094 1.816 H491 MRB 106 MRB H501 H48 H 0 0 N N N -19.120 -3.078 -26.166 -2.859 -1.252 3.792 H501 MRB 107 MRB H511 H49 H 0 0 N N N -20.226 -5.099 -27.104 -5.331 -1.657 3.872 H511 MRB 108 MRB H513 H50 H 0 0 N N N -20.927 -3.581 -27.759 -4.660 -1.283 5.477 H513 MRB 109 MRB H512 H51 H 0 0 N N N -19.794 -4.552 -28.760 -5.553 -0.037 4.573 H512 MRB 110 MRB H522 H52 H 0 0 N N N -19.251 -1.376 -27.767 -3.582 0.967 5.505 H522 MRB 111 MRB H521 H53 H 0 0 N N N -18.851 -2.477 -29.129 -1.948 0.486 4.960 H521 MRB 112 MRB H532 H54 H 0 0 N N N -16.711 -1.560 -28.888 -3.263 2.846 4.201 H532 MRB 113 MRB H531 H55 H 0 0 N N N -17.007 -1.071 -27.185 -1.909 2.095 3.309 H531 MRB 114 MRB H561 H56 H 0 0 N N N -13.065 -2.126 -27.311 -4.490 4.315 0.781 H561 MRB 115 MRB H562 H57 H 0 0 N N N -14.437 -1.115 -27.878 -2.886 3.583 1.074 H562 MRB 116 MRB H031 H58 H 0 0 N N N -14.978 -3.544 -31.626 -4.437 -0.314 -1.850 H031 MRB 117 MRB H131 H59 H 0 0 N N N -12.499 -5.573 -27.041 1.649 0.756 -1.722 H131 MRB 118 MRB H241 H60 H 0 0 N N N -14.410 -7.480 -28.338 4.027 -0.819 1.794 H241 MRB 119 MRB H471 H61 H 0 0 N N N -16.748 -3.719 -29.615 -5.793 -1.599 0.326 H471 MRB 120 MRB H571 H62 H 0 0 N N N -14.344 -2.177 -29.978 -4.882 2.555 -0.956 H571 MRB 121 # # 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 MRB C46 S45 SING N N 1 MRB C07 C05 SING N N 2 MRB S45 C44 SING N N 3 MRB C06 C05 SING N N 4 MRB C05 C08 SING N N 5 MRB C05 C04 SING N N 6 MRB C43 C44 SING N N 7 MRB C43 C42 SING N N 8 MRB C29 O28 SING N N 9 MRB C04 N03 SING N N 10 MRB C04 C09 SING N N 11 MRB N03 C02 SING N N 12 MRB C02 C42 SING N N 13 MRB C02 O01 DOUB N N 14 MRB C42 N47 SING N N 15 MRB O28 C27 SING N N 16 MRB O30 C27 DOUB N N 17 MRB C27 C26 SING N N 18 MRB C26 C25 SING N N 19 MRB C09 N57 SING N N 20 MRB C09 N10 DOUB N N 21 MRB N47 C48 SING N N 22 MRB N57 C56 SING N N 23 MRB N32 C33 SING Y N 24 MRB N32 C31 DOUB Y N 25 MRB C11 N10 SING N N 26 MRB C11 C38 SING N N 27 MRB C11 C12 SING N N 28 MRB C39 C38 SING N N 29 MRB C41 C38 SING N N 30 MRB O37 C12 DOUB N N 31 MRB C25 C31 SING N N 32 MRB C25 N24 SING N N 33 MRB C33 C34 DOUB Y N 34 MRB C38 C40 SING N N 35 MRB C12 N13 SING N N 36 MRB C31 S35 SING Y N 37 MRB C48 O59 DOUB N N 38 MRB C48 C49 SING N N 39 MRB C52 C53 SING N N 40 MRB C52 C50 SING N N 41 MRB N24 C23 SING N N 42 MRB C53 N54 SING N N 43 MRB C56 C55 SING N N 44 MRB C51 C50 SING N N 45 MRB N54 C55 SING N N 46 MRB N54 C49 SING N N 47 MRB C55 O58 DOUB N N 48 MRB N13 C14 SING N N 49 MRB C50 C49 SING N N 50 MRB C34 S35 SING Y N 51 MRB C23 O36 DOUB N N 52 MRB C23 C14 SING N N 53 MRB C14 C15 SING N N 54 MRB C15 C16 SING N N 55 MRB C15 C22 SING N N 56 MRB C16 C21 DOUB Y N 57 MRB C16 C17 SING Y N 58 MRB C21 C20 SING Y N 59 MRB C17 C18 DOUB Y N 60 MRB C20 C19 DOUB Y N 61 MRB C18 C19 SING Y N 62 MRB C15 H151 SING N N 63 MRB C17 H171 SING N N 64 MRB C20 H201 SING N N 65 MRB C21 H211 SING N N 66 MRB C22 H222 SING N N 67 MRB C22 H221 SING N N 68 MRB C22 H223 SING N N 69 MRB C26 H261 SING N N 70 MRB C26 H262 SING N N 71 MRB C04 H041 SING N N 72 MRB C06 H063 SING N N 73 MRB C06 H062 SING N N 74 MRB C06 H061 SING N N 75 MRB C07 H072 SING N N 76 MRB C07 H073 SING N N 77 MRB C07 H071 SING N N 78 MRB C08 H083 SING N N 79 MRB C08 H082 SING N N 80 MRB C08 H081 SING N N 81 MRB C11 H111 SING N N 82 MRB C14 H141 SING N N 83 MRB C18 H181 SING N N 84 MRB C19 H191 SING N N 85 MRB C25 H251 SING N N 86 MRB C29 H291 SING N N 87 MRB C29 H293 SING N N 88 MRB C29 H292 SING N N 89 MRB C33 H331 SING N N 90 MRB C34 H341 SING N N 91 MRB C39 H391 SING N N 92 MRB C39 H393 SING N N 93 MRB C39 H392 SING N N 94 MRB C40 H402 SING N N 95 MRB C40 H401 SING N N 96 MRB C40 H403 SING N N 97 MRB C41 H411 SING N N 98 MRB C41 H412 SING N N 99 MRB C41 H413 SING N N 100 MRB C42 H421 SING N N 101 MRB C43 H432 SING N N 102 MRB C43 H431 SING N N 103 MRB C44 H441 SING N N 104 MRB C44 H442 SING N N 105 MRB C46 H462 SING N N 106 MRB C46 H463 SING N N 107 MRB C46 H461 SING N N 108 MRB C49 H491 SING N N 109 MRB C50 H501 SING N N 110 MRB C51 H511 SING N N 111 MRB C51 H513 SING N N 112 MRB C51 H512 SING N N 113 MRB C52 H522 SING N N 114 MRB C52 H521 SING N N 115 MRB C53 H532 SING N N 116 MRB C53 H531 SING N N 117 MRB C56 H561 SING N N 118 MRB C56 H562 SING N N 119 MRB N03 H031 SING N N 120 MRB N13 H131 SING N N 121 MRB N24 H241 SING N N 122 MRB N47 H471 SING N N 123 MRB N57 H571 SING N N 124 # # 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 MRB InChI InChI 1.03 "InChI=1S/C42H62N8O7S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-20-58-10)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)57-9)40-43-18-21-59-40/h11-15,18,21,24-25,27-28,31-34H,16-17,19-20,22-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-/m1/s1" MRB InChIKey InChI 1.03 UKQGBVVGYFFJII-KFUANGRESA-N MRB SMILES_CANONICAL CACTVS 3.385 "COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4" MRB SMILES CACTVS 3.385 "COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](CCSC)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4" MRB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)CCSC" MRB SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)CCSC" # _pdbx_chem_comp_identifier.comp_id MRB _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 "methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MRB "Create component" 2019-10-21 PDBE MRB "Initial release" 2020-07-15 RCSB ##