data_MQZ # _chem_comp.id MQZ _chem_comp.name "Bottromycin A2 derivative" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H62 N8 O8 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 871.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQZ _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 6T70 _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 MQZ C10 C1 C 0 1 N N N -17.331 -5.441 -31.674 -5.176 -1.836 -0.258 C10 MQZ 1 MQZ C13 C2 C 0 1 N N N -20.046 -5.035 -34.077 -5.809 -5.224 -2.685 C13 MQZ 2 MQZ C15 C3 C 0 1 N N N -14.951 -5.428 -30.651 -3.431 -0.333 -1.212 C15 MQZ 3 MQZ C17 C4 C 0 1 N N S -12.990 -3.856 -31.178 -1.927 1.403 -1.940 C17 MQZ 4 MQZ C20 C5 C 0 1 N N N -13.569 -1.722 -32.296 -4.341 1.957 -2.267 C20 MQZ 5 MQZ C21 C6 C 0 1 N N N -12.640 -3.604 -33.575 -2.625 2.878 -3.832 C21 MQZ 6 MQZ C22 C7 C 0 1 N N N -12.902 -3.490 -29.584 -2.013 2.418 -0.823 C22 MQZ 7 MQZ C24 C8 C 0 1 N N N -14.174 -2.163 -27.840 -3.263 3.362 1.021 C24 MQZ 8 MQZ C28 C9 C 0 1 N N S -10.948 -4.945 -28.928 0.368 2.610 -0.882 C28 MQZ 9 MQZ C01 C10 C 0 1 N N N -20.078 -4.294 -27.561 -6.940 -0.381 2.862 C01 MQZ 10 MQZ C02 C11 C 0 1 N N R -18.963 -3.389 -27.141 -6.177 0.618 3.734 C02 MQZ 11 MQZ C03 C12 C 0 1 N N N -18.700 -2.191 -28.039 -6.712 2.040 3.500 C03 MQZ 12 MQZ C04 C13 C 0 1 N N N -17.243 -1.837 -27.799 -5.519 2.857 2.970 C04 MQZ 13 MQZ C06 C14 C 0 1 N N S -17.600 -4.102 -27.069 -4.700 0.642 3.337 C06 MQZ 14 MQZ C07 C15 C 0 1 N N N -17.412 -5.221 -28.157 -4.444 -0.440 2.299 C07 MQZ 15 MQZ C09 C16 C 0 1 N N S -16.436 -5.721 -30.540 -3.895 -1.051 0.031 C09 MQZ 16 MQZ C11 C17 C 0 1 N N N -18.770 -5.792 -31.382 -4.875 -2.954 -1.258 C11 MQZ 17 MQZ C18 C18 C 0 1 N N N -12.623 -2.891 -32.193 -3.018 1.670 -2.979 C18 MQZ 18 MQZ C19 C19 C 0 1 N N N -11.202 -2.432 -31.870 -3.177 0.441 -3.877 C19 MQZ 19 MQZ C25 C20 C 0 1 N N N -15.204 -3.255 -27.354 -3.303 2.201 1.982 C25 MQZ 20 MQZ C29 C21 C 0 1 N N N -9.654 -4.410 -28.309 1.107 3.906 -1.222 C29 MQZ 21 MQZ C30 C22 C 0 1 N N N -9.308 -3.009 -28.822 0.252 4.745 -2.175 C30 MQZ 22 MQZ C31 C23 C 0 1 N N N -9.836 -4.283 -26.792 1.367 4.698 0.061 C31 MQZ 23 MQZ C32 C24 C 0 1 N N N -8.454 -5.343 -28.554 2.440 3.571 -1.895 C32 MQZ 24 MQZ C33 C25 C 0 1 N N N -11.274 -6.283 -28.232 1.173 1.822 0.120 C33 MQZ 25 MQZ C35 C26 C 0 1 N N S -12.583 -7.450 -26.329 3.009 0.319 0.675 C35 MQZ 26 MQZ C36 C27 C 0 1 N N N -13.473 -8.535 -26.948 4.338 -0.005 0.044 C36 MQZ 27 MQZ C38 C28 C 0 1 N N R -15.153 -9.427 -28.469 6.618 -0.854 0.186 C38 MQZ 28 MQZ C39 C29 C 0 1 Y N N -16.574 -9.312 -28.012 7.489 0.347 -0.077 C39 MQZ 29 MQZ C41 C30 C 0 1 Y N N -18.283 -9.125 -26.584 8.850 1.671 -1.239 C41 MQZ 30 MQZ C42 C31 C 0 1 Y N N -18.980 -9.226 -27.741 8.810 2.424 -0.135 C42 MQZ 31 MQZ C44 C32 C 0 1 N N N -14.943 -9.488 -29.936 7.348 -1.818 1.123 C44 MQZ 32 MQZ C45 C33 C 0 1 N N N -13.634 -10.230 -30.158 6.530 -3.073 1.289 C45 MQZ 33 MQZ C47 C34 C 0 1 N N N -12.643 -12.115 -31.136 6.138 -5.246 2.186 C47 MQZ 34 MQZ C50 C35 C 0 1 N N S -13.209 -6.922 -24.975 2.328 -0.975 1.124 C50 MQZ 35 MQZ C51 C36 C 0 1 Y N N -12.180 -6.128 -24.238 2.115 -1.870 -0.069 C51 MQZ 36 MQZ C52 C37 C 0 1 Y N N -11.051 -6.784 -23.702 1.346 -1.434 -1.132 C52 MQZ 37 MQZ C53 C38 C 0 1 Y N N -10.059 -6.104 -23.024 1.150 -2.255 -2.227 C53 MQZ 38 MQZ C54 C39 C 0 1 Y N N -10.145 -4.727 -22.860 1.724 -3.513 -2.259 C54 MQZ 39 MQZ C55 C40 C 0 1 Y N N -11.246 -4.062 -23.392 2.493 -3.949 -1.196 C55 MQZ 40 MQZ C56 C41 C 0 1 Y N N -12.235 -4.751 -24.076 2.693 -3.126 -0.104 C56 MQZ 41 MQZ C57 C42 C 0 1 N N N -13.705 -8.053 -24.085 0.977 -0.646 1.762 C57 MQZ 42 MQZ N05 N1 N 0 1 N N N -16.591 -3.097 -27.390 -4.418 1.939 2.712 N05 MQZ 43 MQZ N08 N2 N 0 1 N N N -16.755 -4.844 -29.338 -4.162 0.023 1.032 N08 MQZ 44 MQZ N16 N3 N 0 1 N N N -14.437 -4.251 -31.155 -2.138 0.079 -1.305 N16 MQZ 45 MQZ N23 N4 N 0 1 N N N -13.893 -2.571 -29.177 -3.274 2.788 -0.356 N23 MQZ 46 MQZ N27 N5 N 0 1 N N N -12.068 -4.016 -28.737 -0.942 2.931 -0.311 N27 MQZ 47 MQZ N34 N6 N 0 1 N N N -12.207 -6.274 -27.163 2.159 1.005 -0.301 N34 MQZ 48 MQZ N37 N7 N 0 1 N N N -14.353 -8.300 -27.956 5.365 -0.421 0.811 N37 MQZ 49 MQZ N40 N8 N 0 1 Y N N -16.891 -9.172 -26.737 8.131 0.568 -1.174 N40 MQZ 50 MQZ O14 O1 O 0 1 N N N -19.714 -7.591 -33.307 -6.688 -4.611 -0.260 O14 MQZ 51 MQZ O26 O2 O 0 1 N N N -14.815 -4.377 -27.038 -2.327 1.490 2.095 O26 MQZ 52 MQZ O46 O3 O 0 1 N N N -13.773 -11.538 -30.487 6.978 -4.067 2.073 O46 MQZ 53 MQZ O48 O4 O 0 1 N N N -12.514 -9.749 -30.021 5.472 -3.185 0.716 O48 MQZ 54 MQZ O49 O5 O 0 1 N N N -13.372 -9.683 -26.547 4.484 0.108 -1.155 O49 MQZ 55 MQZ O58 O6 O 0 1 N N N -10.727 -7.301 -28.539 0.933 1.923 1.304 O58 MQZ 56 MQZ O59 O7 O 0 1 N N N -14.200 -6.281 -30.217 -4.204 -0.129 -2.124 O59 MQZ 57 MQZ O60 O8 O 0 1 N N N -17.825 -6.359 -27.975 -4.485 -1.622 2.567 O60 MQZ 58 MQZ S12 S1 S 0 1 N N R -19.547 -6.180 -32.941 -6.356 -3.976 -1.487 S12 MQZ 59 MQZ S43 S2 S 0 1 Y N N -17.925 -9.386 -29.079 7.764 1.619 1.033 S43 MQZ 60 MQZ H102 H1 H 0 0 N N N -16.995 -6.028 -32.541 -5.554 -2.269 0.668 H102 MQZ 61 MQZ H101 H2 H 0 0 N N N -17.272 -4.369 -31.912 -5.926 -1.166 -0.678 H101 MQZ 62 MQZ H132 H3 H 0 0 N N N -20.441 -5.548 -34.966 -6.632 -5.905 -2.901 H132 MQZ 63 MQZ H133 H4 H 0 0 N N N -20.832 -4.402 -33.639 -5.494 -4.732 -3.605 H133 MQZ 64 MQZ H131 H5 H 0 0 N N N -19.190 -4.408 -34.366 -4.973 -5.786 -2.268 H131 MQZ 65 MQZ H171 H6 H 0 0 N N N -12.390 -4.767 -31.323 -0.943 1.443 -2.407 H171 MQZ 66 MQZ H203 H7 H 0 0 N N N -13.592 -1.183 -31.338 -5.168 1.796 -2.959 H203 MQZ 67 MQZ H201 H8 H 0 0 N N N -13.227 -1.043 -33.091 -4.447 1.288 -1.413 H201 MQZ 68 MQZ H202 H9 H 0 0 N N N -14.579 -2.087 -32.535 -4.352 2.991 -1.923 H202 MQZ 69 MQZ H213 H10 H 0 0 N N N -11.961 -4.469 -33.550 -2.511 3.753 -3.193 H213 MQZ 70 MQZ H212 H11 H 0 0 N N N -13.661 -3.946 -33.799 -1.682 2.673 -4.339 H212 MQZ 71 MQZ H211 H12 H 0 0 N N N -12.310 -2.901 -34.354 -3.402 3.067 -4.573 H211 MQZ 72 MQZ H241 H13 H 0 0 N N N -13.264 -2.173 -27.222 -4.138 3.995 1.167 H241 MQZ 73 MQZ H242 H14 H 0 0 N N N -14.621 -1.158 -27.817 -2.353 3.941 1.175 H242 MQZ 74 MQZ H281 H15 H 0 0 N N N -10.788 -5.128 -30.001 0.235 2.019 -1.787 H281 MQZ 75 MQZ H012 H16 H 0 0 N N N -20.173 -5.119 -26.839 -6.584 -1.390 3.070 H012 MQZ 76 MQZ H013 H17 H 0 0 N N N -21.019 -3.725 -27.594 -8.005 -0.318 3.085 H013 MQZ 77 MQZ H011 H18 H 0 0 N N N -19.862 -4.703 -28.559 -6.774 -0.146 1.811 H011 MQZ 78 MQZ H021 H19 H 0 0 N N N -19.192 -3.010 -26.134 -6.277 0.350 4.786 H021 MQZ 79 MQZ H032 H20 H 0 0 N N N -19.353 -1.350 -27.764 -7.510 2.014 2.758 H032 MQZ 80 MQZ H031 H21 H 0 0 N N N -18.866 -2.454 -29.094 -7.078 2.470 4.432 H031 MQZ 81 MQZ H042 H22 H 0 0 N N N -16.785 -1.449 -28.721 -5.806 3.372 2.053 H042 MQZ 82 MQZ H041 H23 H 0 0 N N N -17.157 -1.084 -27.002 -5.214 3.589 3.719 H041 MQZ 83 MQZ H061 H24 H 0 0 N N N -17.443 -4.525 -26.066 -4.068 0.474 4.198 H061 MQZ 84 MQZ H091 H25 H 0 0 N N N -16.559 -6.772 -30.241 -3.116 -1.722 0.392 H091 MQZ 85 MQZ H112 H26 H 0 0 N N N -19.278 -4.938 -30.910 -4.582 -2.518 -2.214 H112 MQZ 86 MQZ H111 H27 H 0 0 N N N -18.817 -6.662 -30.711 -4.062 -3.573 -0.877 H111 MQZ 87 MQZ H191 H28 H 0 0 N N N -11.192 -1.928 -30.892 -4.217 0.355 -4.193 H191 MQZ 88 MQZ H192 H29 H 0 0 N N N -10.533 -3.305 -31.839 -2.538 0.546 -4.753 H192 MQZ 89 MQZ H193 H30 H 0 0 N N N -10.857 -1.733 -32.646 -2.891 -0.453 -3.323 H193 MQZ 90 MQZ H302 H31 H 0 0 N N N -8.374 -2.666 -28.352 -0.697 4.984 -1.696 H302 MQZ 91 MQZ H301 H32 H 0 0 N N N -9.179 -3.040 -29.914 0.779 5.668 -2.418 H301 MQZ 92 MQZ H303 H33 H 0 0 N N N -10.122 -2.314 -28.569 0.067 4.181 -3.089 H303 MQZ 93 MQZ H313 H34 H 0 0 N N N -8.909 -3.899 -26.342 1.976 4.100 0.739 H313 MQZ 94 MQZ H311 H35 H 0 0 N N N -10.662 -3.589 -26.579 1.894 5.621 -0.182 H311 MQZ 95 MQZ H312 H36 H 0 0 N N N -10.068 -5.271 -26.367 0.418 4.936 0.540 H312 MQZ 96 MQZ H322 H37 H 0 0 N N N -7.554 -4.913 -28.090 2.264 2.909 -2.742 H322 MQZ 97 MQZ H321 H38 H 0 0 N N N -8.660 -6.329 -28.111 2.912 4.490 -2.244 H321 MQZ 98 MQZ H323 H39 H 0 0 N N N -8.291 -5.454 -29.636 3.095 3.077 -1.177 H323 MQZ 99 MQZ H351 H40 H 0 0 N N N -11.644 -7.949 -26.047 3.165 0.966 1.538 H351 MQZ 100 MQZ H381 H41 H 0 0 N N N -14.743 -10.351 -28.037 6.399 -1.357 -0.755 H381 MQZ 101 MQZ H411 H42 H 0 0 N N N -18.761 -9.017 -25.622 9.424 1.943 -2.112 H411 MQZ 102 MQZ H421 H43 H 0 0 N N N -20.058 -9.208 -27.810 9.327 3.360 0.014 H421 MQZ 103 MQZ H442 H44 H 0 0 N N N -14.879 -8.472 -30.353 8.320 -2.071 0.699 H442 MQZ 104 MQZ H441 H45 H 0 0 N N N -15.772 -10.029 -30.416 7.488 -1.344 2.095 H441 MQZ 105 MQZ H473 H46 H 0 0 N N N -12.849 -13.172 -31.362 6.000 -5.690 1.200 H473 MQZ 106 MQZ H471 H47 H 0 0 N N N -12.441 -11.573 -32.071 6.615 -5.970 2.846 H471 MQZ 107 MQZ H472 H48 H 0 0 N N N -11.766 -12.046 -30.476 5.168 -4.964 2.596 H472 MQZ 108 MQZ H501 H49 H 0 0 N N N -14.058 -6.269 -25.224 2.959 -1.484 1.852 H501 MQZ 109 MQZ H521 H50 H 0 0 N N N -10.960 -7.853 -23.826 0.898 -0.452 -1.107 H521 MQZ 110 MQZ H531 H51 H 0 0 N N N -9.215 -6.643 -22.620 0.549 -1.915 -3.057 H531 MQZ 111 MQZ H541 H52 H 0 0 N N N -9.375 -4.185 -22.332 1.571 -4.154 -3.114 H541 MQZ 112 MQZ H551 H53 H 0 0 N N N -11.331 -2.992 -23.270 2.941 -4.931 -1.221 H551 MQZ 113 MQZ H561 H54 H 0 0 N N N -13.068 -4.204 -24.493 3.297 -3.465 0.725 H561 MQZ 114 MQZ H572 H55 H 0 0 N N N -14.129 -7.634 -23.161 0.363 -0.094 1.050 H572 MQZ 115 MQZ H571 H56 H 0 0 N N N -14.479 -8.625 -24.617 0.471 -1.571 2.039 H571 MQZ 116 MQZ H573 H57 H 0 0 N N N -12.865 -8.718 -23.835 1.135 -0.038 2.653 H573 MQZ 117 MQZ H081 H58 H 0 0 N N N -16.463 -3.889 -29.397 -4.140 0.966 0.810 H081 MQZ 118 MQZ H161 H59 H 0 0 N N N -15.090 -3.600 -31.541 -1.401 -0.459 -0.977 H161 MQZ 119 MQZ H231 H60 H 0 0 N N N -14.454 -2.165 -29.899 -4.084 2.683 -0.880 H231 MQZ 120 MQZ H341 H61 H 0 0 N N N -12.650 -5.403 -26.951 2.306 0.872 -1.251 H341 MQZ 121 MQZ H371 H62 H 0 0 N N N -14.456 -7.383 -28.341 5.275 -0.433 1.777 H371 MQZ 122 # # 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 MQZ C13 S12 SING N N 1 MQZ C21 C18 SING N N 2 MQZ O14 S12 DOUB N N 3 MQZ S12 C11 SING N N 4 MQZ C20 C18 SING N N 5 MQZ C18 C19 SING N N 6 MQZ C18 C17 SING N N 7 MQZ C10 C11 SING N N 8 MQZ C10 C09 SING N N 9 MQZ C17 N16 SING N N 10 MQZ C17 C22 SING N N 11 MQZ N16 C15 SING N N 12 MQZ C47 O46 SING N N 13 MQZ C15 C09 SING N N 14 MQZ C15 O59 DOUB N N 15 MQZ C09 N08 SING N N 16 MQZ O46 C45 SING N N 17 MQZ C45 O48 DOUB N N 18 MQZ C45 C44 SING N N 19 MQZ C44 C38 SING N N 20 MQZ C22 N23 SING N N 21 MQZ C22 N27 DOUB N N 22 MQZ N08 C07 SING N N 23 MQZ N23 C24 SING N N 24 MQZ S43 C39 SING Y N 25 MQZ S43 C42 SING Y N 26 MQZ C28 N27 SING N N 27 MQZ C28 C29 SING N N 28 MQZ C28 C33 SING N N 29 MQZ C30 C29 SING N N 30 MQZ C32 C29 SING N N 31 MQZ O58 C33 DOUB N N 32 MQZ C38 C39 SING N N 33 MQZ C38 N37 SING N N 34 MQZ C29 C31 SING N N 35 MQZ C33 N34 SING N N 36 MQZ C07 O60 DOUB N N 37 MQZ C07 C06 SING N N 38 MQZ C03 C04 SING N N 39 MQZ C03 C02 SING N N 40 MQZ C39 N40 DOUB Y N 41 MQZ N37 C36 SING N N 42 MQZ C24 C25 SING N N 43 MQZ C04 N05 SING N N 44 MQZ C42 C41 DOUB Y N 45 MQZ C01 C02 SING N N 46 MQZ N05 C25 SING N N 47 MQZ N05 C06 SING N N 48 MQZ C25 O26 DOUB N N 49 MQZ N34 C35 SING N N 50 MQZ C02 C06 SING N N 51 MQZ C36 O49 DOUB N N 52 MQZ C36 C35 SING N N 53 MQZ N40 C41 SING Y N 54 MQZ C35 C50 SING N N 55 MQZ C50 C51 SING N N 56 MQZ C50 C57 SING N N 57 MQZ C51 C56 DOUB Y N 58 MQZ C51 C52 SING Y N 59 MQZ C56 C55 SING Y N 60 MQZ C52 C53 DOUB Y N 61 MQZ C55 C54 DOUB Y N 62 MQZ C53 C54 SING Y N 63 MQZ C10 H102 SING N N 64 MQZ C10 H101 SING N N 65 MQZ C13 H132 SING N N 66 MQZ C13 H133 SING N N 67 MQZ C13 H131 SING N N 68 MQZ C17 H171 SING N N 69 MQZ C20 H203 SING N N 70 MQZ C20 H201 SING N N 71 MQZ C20 H202 SING N N 72 MQZ C21 H213 SING N N 73 MQZ C21 H212 SING N N 74 MQZ C21 H211 SING N N 75 MQZ C24 H241 SING N N 76 MQZ C24 H242 SING N N 77 MQZ C28 H281 SING N N 78 MQZ C01 H012 SING N N 79 MQZ C01 H013 SING N N 80 MQZ C01 H011 SING N N 81 MQZ C02 H021 SING N N 82 MQZ C03 H032 SING N N 83 MQZ C03 H031 SING N N 84 MQZ C04 H042 SING N N 85 MQZ C04 H041 SING N N 86 MQZ C06 H061 SING N N 87 MQZ C09 H091 SING N N 88 MQZ C11 H112 SING N N 89 MQZ C11 H111 SING N N 90 MQZ C19 H191 SING N N 91 MQZ C19 H192 SING N N 92 MQZ C19 H193 SING N N 93 MQZ C30 H302 SING N N 94 MQZ C30 H301 SING N N 95 MQZ C30 H303 SING N N 96 MQZ C31 H313 SING N N 97 MQZ C31 H311 SING N N 98 MQZ C31 H312 SING N N 99 MQZ C32 H322 SING N N 100 MQZ C32 H321 SING N N 101 MQZ C32 H323 SING N N 102 MQZ C35 H351 SING N N 103 MQZ C38 H381 SING N N 104 MQZ C41 H411 SING N N 105 MQZ C42 H421 SING N N 106 MQZ C44 H442 SING N N 107 MQZ C44 H441 SING N N 108 MQZ C47 H473 SING N N 109 MQZ C47 H471 SING N N 110 MQZ C47 H472 SING N N 111 MQZ C50 H501 SING N N 112 MQZ C52 H521 SING N N 113 MQZ C53 H531 SING N N 114 MQZ C54 H541 SING N N 115 MQZ C55 H551 SING N N 116 MQZ C56 H561 SING N N 117 MQZ C57 H572 SING N N 118 MQZ C57 H571 SING N N 119 MQZ C57 H573 SING N N 120 MQZ N08 H081 SING N N 121 MQZ N16 H161 SING N N 122 MQZ N23 H231 SING N N 123 MQZ N34 H341 SING N N 124 MQZ N37 H371 SING N N 125 # # 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 MQZ InChI InChI 1.03 "InChI=1S/C42H62N8O8S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-21-60(10)57)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)58-9)40-43-18-20-59-40/h11-15,18,20,24-25,27-28,31-34H,16-17,19,21-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-,60?/m1/s1" MQZ InChIKey InChI 1.03 KLEHJGAXZNKYKR-DXPHEUDUSA-N MQZ 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](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4" MQZ 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](CC[S](C)=O)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4" MQZ 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)CCS(=O)C" MQZ 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)CCS(=O)C" # _pdbx_chem_comp_identifier.comp_id MQZ _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-methylsulfinylethyl)-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 MQZ "Create component" 2019-10-21 PDBE MQZ "Initial release" 2020-07-15 RCSB ##