data_MQH # _chem_comp.id MQH _chem_comp.name "Bottromycin A2" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H62 N8 O7 S" _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 823.056 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQH _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 6T6Y _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 MQH C15 C1 C 0 1 N N S -13.750 -7.017 -25.164 -1.921 -1.815 0.241 C15 MQH 1 MQH C17 C2 C 0 1 Y N N -12.742 -4.807 -24.273 -3.524 -2.685 1.955 C17 MQH 2 MQH C20 C3 C 0 1 Y N N -10.627 -6.140 -23.112 -1.983 -1.670 4.013 C20 MQH 3 MQH C21 C4 C 0 1 Y N N -11.596 -6.834 -23.813 -1.589 -1.489 2.701 C21 MQH 4 MQH C22 C5 C 0 1 N N N -14.324 -8.197 -24.406 -0.479 -2.303 0.080 C22 MQH 5 MQH C26 C6 C 0 1 N N N -15.391 -9.558 -30.319 -6.552 -0.649 -1.803 C26 MQH 6 MQH C02 C7 C 0 1 N N N -15.714 -5.266 -30.856 3.097 -1.321 0.374 C02 MQH 7 MQH C04 C8 C 0 1 N N S -13.806 -3.854 -31.326 3.105 0.359 2.087 C04 MQH 8 MQH C05 C9 C 0 1 N N N -13.265 -2.783 -32.417 3.840 0.744 3.372 C05 MQH 9 MQH C06 C10 C 0 1 N N N -11.863 -2.324 -32.159 3.268 2.056 3.913 C06 MQH 10 MQH C07 C11 C 0 1 N N N -14.189 -1.548 -32.426 3.656 -0.361 4.415 C07 MQH 11 MQH C08 C12 C 0 1 N N N -13.291 -3.534 -33.814 5.330 0.921 3.074 C08 MQH 12 MQH C09 C13 C 0 1 N N N -13.578 -3.493 -29.696 3.213 1.470 1.074 C09 MQH 13 MQH C11 C14 C 0 1 N N S -11.542 -4.810 -29.203 0.855 1.773 1.309 C11 MQH 14 MQH C12 C15 C 0 1 N N N -11.973 -6.178 -28.426 -0.034 1.024 0.350 C12 MQH 15 MQH C14 C16 C 0 1 N N S -13.168 -7.513 -26.616 -2.001 -0.332 -0.128 C14 MQH 16 MQH C16 C17 C 0 1 Y N N -12.714 -6.216 -24.417 -2.357 -2.001 1.672 C16 MQH 17 MQH C18 C18 C 0 1 Y N N -11.756 -4.106 -23.576 -3.924 -2.856 3.267 C18 MQH 18 MQH C19 C19 C 0 1 Y N N -10.678 -4.752 -22.986 -3.154 -2.348 4.296 C19 MQH 19 MQH C23 C20 C 0 1 N N N -13.967 -8.549 -27.248 -3.431 0.133 -0.026 C23 MQH 20 MQH C25 C21 C 0 1 N N R -15.708 -9.513 -28.780 -5.707 0.240 -0.889 C25 MQH 21 MQH C27 C22 C 0 1 N N N -13.974 -10.129 -30.523 -6.454 -2.081 -1.342 C27 MQH 22 MQH C29 C23 C 0 1 N N N -11.582 -9.664 -30.493 -6.977 -4.400 -1.499 C29 MQH 23 MQH C31 C24 C 0 1 Y N N -17.155 -9.472 -28.271 -5.903 1.684 -1.273 C31 MQH 24 MQH C33 C25 C 0 1 Y N N -19.367 -9.808 -28.012 -5.666 3.522 -2.506 C33 MQH 25 MQH C34 C26 C 0 1 Y N N -19.183 -9.099 -26.882 -6.448 4.066 -1.569 C34 MQH 26 MQH C38 C27 C 0 1 N N N -10.227 -4.349 -28.593 0.181 3.087 1.709 C38 MQH 27 MQH C39 C28 C 0 1 N N N -9.898 -3.002 -29.116 -1.095 2.786 2.498 C39 MQH 28 MQH C40 C29 C 0 1 N N N -9.045 -5.280 -28.945 1.136 3.906 2.579 C40 MQH 29 MQH C41 C30 C 0 1 N N N -10.358 -4.259 -27.095 -0.173 3.882 0.451 C41 MQH 30 MQH C42 C31 C 0 1 N N S -17.247 -5.448 -30.805 3.700 -2.375 -0.506 C42 MQH 31 MQH C43 C32 C 0 1 N N N -17.921 -5.047 -32.107 3.690 -3.718 0.231 C43 MQH 32 MQH C44 C33 C 0 1 N N N -17.216 -5.785 -33.256 2.244 -4.142 0.500 C44 MQH 33 MQH C45 C34 C 0 1 N N N -19.431 -5.267 -32.098 4.380 -4.778 -0.630 C45 MQH 34 MQH C47 C35 C 0 1 N N N -17.920 -5.065 -28.355 5.244 -1.004 -1.777 C47 MQH 35 MQH C48 C36 C 0 1 N N S -18.130 -4.027 -27.202 4.045 -0.373 -2.407 C48 MQH 36 MQH C49 C37 C 0 1 N N R -19.476 -3.294 -27.231 3.770 -0.888 -3.826 C49 MQH 37 MQH C50 C38 C 0 1 N N N -20.576 -4.185 -27.747 5.027 -1.459 -4.479 C50 MQH 38 MQH C51 C39 C 0 1 N N N -19.286 -2.084 -28.118 3.284 0.352 -4.606 C51 MQH 39 MQH C52 C40 C 0 1 N N N -17.860 -1.669 -27.927 3.368 1.534 -3.621 C52 MQH 40 MQH C54 C41 C 0 1 N N N -15.768 -3.169 -27.514 4.988 1.811 -1.706 C54 MQH 41 MQH C55 C42 C 0 1 N N N -14.818 -2.155 -27.905 4.430 2.702 -0.614 C55 MQH 42 MQH N03 N1 N 0 1 N N N -15.168 -4.106 -31.364 3.762 -0.819 1.452 N03 MQH 43 MQH N10 N2 N 0 1 N N N -12.640 -3.929 -28.973 2.138 2.059 0.664 N10 MQH 44 MQH N13 N3 N 0 1 N N N -12.885 -6.283 -27.382 -1.168 0.446 0.793 N13 MQH 45 MQH N24 N4 N 0 1 N N N -14.958 -8.322 -28.155 -4.294 -0.116 -1.031 N24 MQH 46 MQH N32 N5 N 0 1 Y N N -18.217 -10.035 -28.819 -5.394 2.246 -2.318 N32 MQH 47 MQH N46 N6 N 0 1 N N N -17.534 -4.594 -29.597 5.098 -2.013 -0.853 N46 MQH 48 MQH N53 N7 N 0 1 N N N -17.151 -2.929 -27.551 4.219 1.087 -2.513 N53 MQH 49 MQH N56 N8 N 0 1 N N N -14.679 -2.605 -29.320 4.459 1.845 0.606 N56 MQH 50 MQH O01 O1 O 0 1 N N N -15.012 -6.182 -30.394 1.979 -0.915 0.124 O01 MQH 51 MQH O28 O2 O 0 1 N N N -12.894 -9.445 -29.965 -7.118 -3.045 -1.999 O28 MQH 52 MQH O30 O3 O 0 1 N N N -13.739 -11.186 -31.104 -5.777 -2.361 -0.381 O30 MQH 53 MQH O36 O4 O 0 1 N N N -13.667 -9.744 -26.969 -3.805 0.733 0.959 O36 MQH 54 MQH O37 O5 O 0 1 N N N -11.419 -7.246 -28.680 0.271 0.942 -0.821 O37 MQH 55 MQH O57 O6 O 0 1 N N N -15.358 -4.313 -27.202 6.187 1.772 -1.808 O57 MQH 56 MQH O58 O7 O 0 1 N N N -18.106 -6.266 -28.208 6.370 -0.634 -2.056 O58 MQH 57 MQH S35 S1 S 0 1 Y N N -17.545 -8.675 -26.735 -6.835 2.814 -0.391 S35 MQH 58 MQH H151 H1 H 0 0 N N N -14.586 -6.339 -25.391 -2.574 -2.389 -0.416 H151 MQH 59 MQH H171 H2 H 0 0 N N N -13.556 -4.255 -24.719 -4.126 -3.082 1.151 H171 MQH 60 MQH H201 H3 H 0 0 N N N -9.815 -6.684 -22.653 -1.382 -1.273 4.817 H201 MQH 61 MQH H211 H4 H 0 0 N N N -11.493 -7.905 -23.904 -0.674 -0.959 2.480 H211 MQH 62 MQH H223 H5 H 0 0 N N N -14.712 -7.856 -23.435 -0.443 -3.383 0.222 H223 MQH 63 MQH H222 H6 H 0 0 N N N -15.141 -8.645 -24.990 -0.122 -2.056 -0.920 H222 MQH 64 MQH H221 H7 H 0 0 N N N -13.536 -8.947 -24.243 0.154 -1.817 0.822 H221 MQH 65 MQH H262 H8 H 0 0 N N N -15.443 -8.541 -30.736 -7.593 -0.326 -1.764 H262 MQH 66 MQH H261 H9 H 0 0 N N N -16.124 -10.201 -30.828 -6.186 -0.571 -2.826 H261 MQH 67 MQH H041 H10 H 0 0 N N N -13.256 -4.789 -31.507 2.061 0.142 2.299 H041 MQH 68 MQH H063 H11 H 0 0 N N N -11.820 -1.799 -31.193 2.224 1.910 4.190 H063 MQH 69 MQH H061 H12 H 0 0 N N N -11.191 -3.195 -32.133 3.837 2.366 4.789 H061 MQH 70 MQH H062 H13 H 0 0 N N N -11.547 -1.641 -32.962 3.336 2.826 3.144 H062 MQH 71 MQH H072 H14 H 0 0 N N N -14.148 -1.051 -31.445 2.595 -0.487 4.627 H072 MQH 72 MQH H073 H15 H 0 0 N N N -13.857 -0.847 -33.206 4.063 -1.296 4.029 H073 MQH 73 MQH H071 H16 H 0 0 N N N -15.222 -1.864 -32.634 4.180 -0.087 5.331 H071 MQH 74 MQH H083 H17 H 0 0 N N N -12.623 -4.407 -33.774 5.897 0.852 4.003 H083 MQH 75 MQH H081 H18 H 0 0 N N N -14.317 -3.866 -34.032 5.659 0.140 2.388 H081 MQH 76 MQH H082 H19 H 0 0 N N N -12.951 -2.849 -34.605 5.496 1.898 2.619 H082 MQH 77 MQH H111 H20 H 0 0 N N N -11.412 -5.032 -30.273 1.022 1.165 2.199 H111 MQH 78 MQH H141 H21 H 0 0 N N N -12.192 -7.965 -26.385 -1.645 -0.192 -1.148 H141 MQH 79 MQH H181 H22 H 0 0 N N N -11.834 -3.032 -23.494 -4.839 -3.386 3.488 H181 MQH 80 MQH H191 H23 H 0 0 N N N -9.914 -4.205 -22.454 -3.462 -2.490 5.321 H191 MQH 81 MQH H251 H24 H 0 0 N N N -15.256 -10.420 -28.352 -6.016 0.095 0.146 H251 MQH 82 MQH H292 H25 H 0 0 N N N -10.856 -9.049 -29.940 -5.927 -4.693 -1.533 H292 MQH 83 MQH H291 H26 H 0 0 N N N -11.317 -10.727 -30.388 -7.334 -4.448 -0.470 H291 MQH 84 MQH H293 H27 H 0 0 N N N -11.564 -9.385 -31.557 -7.563 -5.079 -2.119 H293 MQH 85 MQH H331 H28 H 0 0 N N N -20.339 -10.186 -28.292 -5.286 4.082 -3.348 H331 MQH 86 MQH H341 H29 H 0 0 N N N -19.959 -8.840 -26.177 -6.783 5.092 -1.539 H341 MQH 87 MQH H392 H30 H 0 0 N N N -8.948 -2.661 -28.680 -0.869 2.083 3.300 H392 MQH 88 MQH H391 H31 H 0 0 N N N -9.803 -3.047 -30.211 -1.486 3.710 2.924 H391 MQH 89 MQH H393 H32 H 0 0 N N N -10.699 -2.298 -28.846 -1.840 2.349 1.832 H393 MQH 90 MQH H401 H33 H 0 0 N N N -8.125 -4.898 -28.478 2.087 4.025 2.060 H401 MQH 91 MQH H403 H34 H 0 0 N N N -9.252 -6.293 -28.570 0.702 4.887 2.771 H403 MQH 92 MQH H402 H35 H 0 0 N N N -8.916 -5.312 -30.037 1.301 3.390 3.524 H402 MQH 93 MQH H412 H36 H 0 0 N N N -9.403 -3.925 -26.662 -0.854 3.298 -0.168 H412 MQH 94 MQH H413 H37 H 0 0 N N N -11.148 -3.538 -26.839 -0.654 4.818 0.736 H413 MQH 95 MQH H411 H38 H 0 0 N N N -10.618 -5.248 -26.690 0.736 4.096 -0.111 H411 MQH 96 MQH H421 H39 H 0 0 N N N -17.479 -6.499 -30.579 3.108 -2.470 -1.418 H421 MQH 97 MQH H431 H40 H 0 0 N N N -17.746 -3.971 -32.253 4.221 -3.617 1.178 H431 MQH 98 MQH H441 H41 H 0 0 N N N -16.135 -5.589 -33.210 1.732 -3.354 1.051 H441 MQH 99 MQH H442 H42 H 0 0 N N N -17.397 -6.866 -33.163 1.734 -4.313 -0.448 H442 MQH 100 MQH H443 H43 H 0 0 N N N -17.612 -5.429 -34.218 2.238 -5.060 1.087 H443 MQH 101 MQH H451 H44 H 0 0 N N N -19.877 -4.716 -31.257 5.410 -4.476 -0.821 H451 MQH 102 MQH H452 H45 H 0 0 N N N -19.860 -4.903 -33.043 4.373 -5.733 -0.105 H452 MQH 103 MQH H453 H46 H 0 0 N N N -19.644 -6.340 -31.988 3.849 -4.879 -1.577 H453 MQH 104 MQH H481 H47 H 0 0 N N N -17.925 -4.472 -26.217 3.159 -0.559 -1.796 H481 MQH 105 MQH H491 H48 H 0 0 N N N -19.724 -2.962 -26.212 2.981 -1.644 -3.807 H491 MQH 106 MQH H501 H49 H 0 0 N N N -20.688 -5.053 -27.081 5.402 -2.290 -3.882 H501 MQH 107 MQH H503 H50 H 0 0 N N N -21.520 -3.622 -27.777 4.787 -1.812 -5.482 H503 MQH 108 MQH H502 H51 H 0 0 N N N -20.323 -4.531 -28.760 5.789 -0.682 -4.540 H502 MQH 109 MQH H512 H52 H 0 0 N N N -19.966 -1.274 -27.815 3.932 0.533 -5.462 H512 MQH 110 MQH H511 H53 H 0 0 N N N -19.473 -2.345 -29.170 2.255 0.208 -4.932 H511 MQH 111 MQH H521 H54 H 0 0 N N N -17.448 -1.254 -28.859 3.811 2.399 -4.111 H521 MQH 112 MQH H522 H55 H 0 0 N N N -17.777 -0.922 -27.124 2.371 1.781 -3.252 H522 MQH 113 MQH H552 H56 H 0 0 N N N -13.874 -2.219 -27.344 5.077 3.570 -0.487 H552 MQH 114 MQH H551 H57 H 0 0 N N N -15.226 -1.137 -27.821 3.422 3.011 -0.870 H551 MQH 115 MQH H031 H58 H 0 0 N N N -15.775 -3.425 -31.773 4.593 -1.195 1.783 H031 MQH 116 MQH H131 H59 H 0 0 N N N -13.391 -5.458 -27.129 -1.433 0.545 1.720 H131 MQH 117 MQH H241 H60 H 0 0 N N N -15.197 -7.386 -28.414 -3.978 -0.532 -1.849 H241 MQH 118 MQH H461 H61 H 0 0 N N N -17.437 -3.604 -29.702 5.867 -2.465 -0.459 H461 MQH 119 MQH H561 H62 H 0 0 N N N -15.336 -2.301 -30.010 5.291 1.578 1.037 H561 MQH 120 # # 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 MQH C08 C05 SING N N 1 MQH C44 C43 SING N N 2 MQH C07 C05 SING N N 3 MQH C05 C06 SING N N 4 MQH C05 C04 SING N N 5 MQH C43 C45 SING N N 6 MQH C43 C42 SING N N 7 MQH N03 C04 SING N N 8 MQH N03 C02 SING N N 9 MQH C04 C09 SING N N 10 MQH O30 C27 DOUB N N 11 MQH C02 C42 SING N N 12 MQH C02 O01 DOUB N N 13 MQH C42 N46 SING N N 14 MQH C27 C26 SING N N 15 MQH C27 O28 SING N N 16 MQH C29 O28 SING N N 17 MQH C26 C25 SING N N 18 MQH C09 N56 SING N N 19 MQH C09 N10 DOUB N N 20 MQH N46 C47 SING N N 21 MQH N56 C55 SING N N 22 MQH C11 N10 SING N N 23 MQH C11 C38 SING N N 24 MQH C11 C12 SING N N 25 MQH C39 C38 SING N N 26 MQH C40 C38 SING N N 27 MQH N32 C31 DOUB Y N 28 MQH N32 C33 SING Y N 29 MQH C25 C31 SING N N 30 MQH C25 N24 SING N N 31 MQH O37 C12 DOUB N N 32 MQH C38 C41 SING N N 33 MQH C12 N13 SING N N 34 MQH C47 O58 DOUB N N 35 MQH C47 C48 SING N N 36 MQH C31 S35 SING Y N 37 MQH N24 C23 SING N N 38 MQH C51 C52 SING N N 39 MQH C51 C49 SING N N 40 MQH C33 C34 DOUB Y N 41 MQH C52 N53 SING N N 42 MQH C55 C54 SING N N 43 MQH C50 C49 SING N N 44 MQH N53 C54 SING N N 45 MQH N53 C48 SING N N 46 MQH C54 O57 DOUB N N 47 MQH N13 C14 SING N N 48 MQH C23 O36 DOUB N N 49 MQH C23 C14 SING N N 50 MQH C49 C48 SING N N 51 MQH C34 S35 SING Y N 52 MQH C14 C15 SING N N 53 MQH C15 C16 SING N N 54 MQH C15 C22 SING N N 55 MQH C16 C17 DOUB Y N 56 MQH C16 C21 SING Y N 57 MQH C17 C18 SING Y N 58 MQH C21 C20 DOUB Y N 59 MQH C18 C19 DOUB Y N 60 MQH C20 C19 SING Y N 61 MQH C15 H151 SING N N 62 MQH C17 H171 SING N N 63 MQH C20 H201 SING N N 64 MQH C21 H211 SING N N 65 MQH C22 H223 SING N N 66 MQH C22 H222 SING N N 67 MQH C22 H221 SING N N 68 MQH C26 H262 SING N N 69 MQH C26 H261 SING N N 70 MQH C04 H041 SING N N 71 MQH C06 H063 SING N N 72 MQH C06 H061 SING N N 73 MQH C06 H062 SING N N 74 MQH C07 H072 SING N N 75 MQH C07 H073 SING N N 76 MQH C07 H071 SING N N 77 MQH C08 H083 SING N N 78 MQH C08 H081 SING N N 79 MQH C08 H082 SING N N 80 MQH C11 H111 SING N N 81 MQH C14 H141 SING N N 82 MQH C18 H181 SING N N 83 MQH C19 H191 SING N N 84 MQH C25 H251 SING N N 85 MQH C29 H292 SING N N 86 MQH C29 H291 SING N N 87 MQH C29 H293 SING N N 88 MQH C33 H331 SING N N 89 MQH C34 H341 SING N N 90 MQH C39 H392 SING N N 91 MQH C39 H391 SING N N 92 MQH C39 H393 SING N N 93 MQH C40 H401 SING N N 94 MQH C40 H403 SING N N 95 MQH C40 H402 SING N N 96 MQH C41 H412 SING N N 97 MQH C41 H413 SING N N 98 MQH C41 H411 SING N N 99 MQH C42 H421 SING N N 100 MQH C43 H431 SING N N 101 MQH C44 H441 SING N N 102 MQH C44 H442 SING N N 103 MQH C44 H443 SING N N 104 MQH C45 H451 SING N N 105 MQH C45 H452 SING N N 106 MQH C45 H453 SING N N 107 MQH C48 H481 SING N N 108 MQH C49 H491 SING N N 109 MQH C50 H501 SING N N 110 MQH C50 H503 SING N N 111 MQH C50 H502 SING N N 112 MQH C51 H512 SING N N 113 MQH C51 H511 SING N N 114 MQH C52 H521 SING N N 115 MQH C52 H522 SING N N 116 MQH C55 H552 SING N N 117 MQH C55 H551 SING N N 118 MQH N03 H031 SING N N 119 MQH N13 H131 SING N N 120 MQH N24 H241 SING N N 121 MQH N46 H461 SING N N 122 MQH N56 H561 SING N N 123 # # 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 MQH InChI InChI 1.03 "InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1" MQH InChIKey InChI 1.03 KSIZLOPUXFSFNR-XZNJZDOZSA-N MQH 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](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4" MQH 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](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4" MQH 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)C(C)C" MQH 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)C(C)C" # _pdbx_chem_comp_identifier.comp_id MQH _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-2,8,11-tris(oxidanylidene)-9-propan-2-yl-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 MQH "Create component" 2019-10-21 EBI MQH "Initial release" 2020-07-15 RCSB ##