data_BHW # _chem_comp.id BHW _chem_comp.name "Coumermycin A1" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H59 N5 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2019-04-05 _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 1110.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHW _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 6ENG _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 BHW C1 C1 C 0 1 N N N 0.416 10.787 -12.654 -14.178 -0.858 5.907 C1 BHW 1 BHW C2 C2 C 0 1 Y N N -0.899 11.502 -12.684 -14.784 -0.615 4.549 C2 BHW 2 BHW C3 C3 C 0 1 Y N N -1.394 12.545 -11.958 -15.916 0.088 4.307 C3 BHW 3 BHW C4 C4 C 0 1 Y N N -2.670 12.865 -12.455 -16.138 0.082 2.927 C4 BHW 4 BHW C5 C5 C 0 1 Y N N -2.835 11.831 -13.582 -15.110 -0.641 2.357 C5 BHW 5 BHW C6 C6 C 0 1 N N N -4.003 11.770 -14.469 -14.928 -0.911 0.929 C6 BHW 6 BHW C7 C7 C 0 1 N N S -6.243 12.601 -14.679 -13.754 -1.864 -0.920 C7 BHW 7 BHW N1 N1 N 0 1 Y N N -1.838 11.070 -13.686 -14.283 -1.057 3.377 N1 BHW 8 BHW O2 O1 O 0 1 N N N -5.038 12.411 -13.908 -13.871 -1.636 0.509 O2 BHW 9 BHW O3 O2 O 0 1 N N N -8.989 12.902 -15.275 -10.926 -2.035 -1.214 O3 BHW 10 BHW O4 O3 O 0 1 N N N -6.085 14.943 -14.163 -12.987 -3.453 -2.575 O4 BHW 11 BHW O6 O4 O 0 1 N N N -12.360 13.269 -21.090 -5.066 0.284 1.387 O6 BHW 12 BHW O1 O5 O 0 1 N N N -4.019 11.222 -15.545 -15.730 -0.481 0.122 O1 BHW 13 BHW C8 C8 C 0 1 N N R -7.153 11.370 -14.674 -12.935 -0.735 -1.554 C8 BHW 14 BHW C9 C9 C 0 1 N N R -8.368 11.639 -15.550 -11.518 -0.757 -0.975 C9 BHW 15 BHW C10 C10 C 0 1 N N N -8.276 14.140 -14.978 -11.623 -3.124 -0.606 C10 BHW 16 BHW C11 C11 C 0 1 N N R -6.959 13.823 -14.129 -13.044 -3.198 -1.170 C11 BHW 17 BHW C12 C12 C 0 1 N N N -5.688 15.418 -12.899 -14.110 -4.179 -3.080 C12 BHW 18 BHW C13 C13 C 0 1 N N N -9.256 14.897 -14.098 -11.686 -2.908 0.908 C13 BHW 19 BHW C14 C14 C 0 1 N N N -8.051 14.920 -16.266 -10.887 -4.432 -0.904 C14 BHW 20 BHW O5 O6 O 0 1 N N N -7.922 11.543 -16.885 -10.731 0.258 -1.602 O5 BHW 21 BHW C15 C15 C 0 1 Y N N -8.770 11.889 -17.911 -9.472 0.443 -1.128 C15 BHW 22 BHW C16 C16 C 0 1 Y N N -8.132 12.105 -19.140 -8.663 1.415 -1.692 C16 BHW 23 BHW C17 C17 C 0 1 Y N N -8.950 12.410 -20.229 -7.378 1.610 -1.205 C17 BHW 24 BHW C18 C18 C 0 1 Y N N -10.331 12.586 -20.102 -6.916 0.813 -0.143 C18 BHW 25 BHW C19 C19 C 0 1 Y N N -10.922 12.376 -18.857 -7.746 -0.164 0.414 C19 BHW 26 BHW C20 C20 C 0 1 Y N N -10.153 12.006 -17.771 -9.008 -0.342 -0.076 C20 BHW 27 BHW C21 C21 C 0 1 N N N -11.092 12.901 -21.300 -5.554 1.027 0.366 C21 BHW 28 BHW C22 C22 C 0 1 N N N -10.501 12.923 -22.534 -4.787 2.009 -0.231 C22 BHW 29 BHW C23 C23 C 0 1 N N N -9.003 12.714 -22.629 -5.328 2.763 -1.291 C23 BHW 30 BHW O7 O7 O 0 1 N N N -8.323 12.474 -21.456 -6.575 2.553 -1.742 O7 BHW 31 BHW O8 O8 O 0 1 N N N -8.335 12.752 -23.636 -4.646 3.628 -1.812 O8 BHW 32 BHW N2 N2 N 0 1 N N N -11.086 12.984 -23.801 -3.478 2.255 0.217 N2 BHW 33 BHW C24 C24 C 0 1 N N N -12.415 12.902 -24.125 -2.438 2.100 -0.626 C24 BHW 34 BHW O9 O9 O 0 1 N N N -13.235 12.260 -23.460 -2.637 1.828 -1.795 O9 BHW 35 BHW C25 C25 C 0 1 Y N N -12.808 13.555 -25.421 -1.059 2.259 -0.131 C25 BHW 36 BHW C26 C26 C 0 1 Y N N -14.105 13.665 -25.869 -0.681 2.565 1.163 C26 BHW 37 BHW N3 N3 N 0 1 Y N N -14.184 14.276 -27.083 0.660 2.621 1.211 N3 BHW 38 BHW C27 C27 C 0 1 Y N N -12.930 14.611 -27.545 1.170 2.355 -0.041 C27 BHW 39 BHW C28 C28 C 0 1 Y N N -11.985 14.116 -26.457 0.127 2.123 -0.888 C28 BHW 40 BHW C29 C29 C 0 1 N N N -10.483 14.140 -26.484 0.220 1.791 -2.355 C29 BHW 41 BHW C30 C30 C 0 1 N N N -12.614 15.269 -28.808 2.593 2.323 -0.401 C30 BHW 42 BHW O10 O10 O 0 1 N N N -11.441 15.428 -29.151 2.926 2.076 -1.546 O10 BHW 43 BHW N4 N4 N 0 1 N N N -13.675 15.662 -29.574 3.531 2.567 0.536 N4 BHW 44 BHW C31 C31 C 0 1 N N N -14.113 15.075 -30.761 4.893 2.437 0.217 C31 BHW 45 BHW C32 C32 C 0 1 N N N -15.611 14.856 -30.756 5.458 3.216 -0.811 C32 BHW 46 BHW O11 O11 O 0 1 N N N -16.201 14.554 -31.965 6.755 3.116 -1.140 O11 BHW 47 BHW C33 C33 C 0 1 Y N N -15.479 14.429 -33.135 7.589 2.264 -0.505 C33 BHW 48 BHW C34 C34 C 0 1 Y N N -14.083 14.537 -33.156 7.105 1.450 0.533 C34 BHW 49 BHW C35 C35 C 0 1 N N N -13.405 14.870 -31.911 5.689 1.548 0.913 C35 BHW 50 BHW O12 O12 O 0 1 N N N -12.068 14.954 -31.971 5.178 0.783 1.907 O12 BHW 51 BHW C36 C36 C 0 1 Y N N -13.416 14.355 -34.368 7.966 0.567 1.191 C36 BHW 52 BHW C37 C37 C 0 1 Y N N -14.123 14.072 -35.523 9.279 0.497 0.822 C37 BHW 53 BHW C38 C38 C 0 1 Y N N -15.515 13.995 -35.480 9.765 1.301 -0.206 C38 BHW 54 BHW C39 C39 C 0 1 Y N N -16.231 14.198 -34.288 8.925 2.182 -0.868 C39 BHW 55 BHW C40 C40 C 0 1 N N N -17.741 14.257 -34.268 9.462 3.048 -1.978 C40 BHW 56 BHW O13 O13 O 0 1 N N N -16.293 13.632 -36.558 11.073 1.222 -0.561 O13 BHW 57 BHW O14 O14 O 0 1 N N N -16.345 14.889 -29.797 4.751 4.002 -1.417 O14 BHW 58 BHW C41 C41 C 0 1 N N N -6.626 12.079 -19.261 -9.175 2.259 -2.830 C41 BHW 59 BHW O15 O15 O 0 1 N N N -7.573 10.947 -13.377 -13.550 0.522 -1.265 O15 BHW 60 BHW C42 C42 C 0 1 N N R -15.822 13.846 -37.869 11.887 0.295 0.160 C42 BHW 61 BHW C43 C43 C 0 1 N N R -17.005 13.579 -38.796 13.286 0.255 -0.458 C43 BHW 62 BHW C44 C44 C 0 1 N N S -17.895 14.818 -38.870 14.169 -0.695 0.357 C44 BHW 63 BHW C45 C45 C 0 1 N N R -17.124 16.019 -39.396 14.191 -0.228 1.816 C45 BHW 64 BHW C46 C46 C 0 1 N N N -15.928 16.340 -38.407 12.756 -0.170 2.347 C46 BHW 65 BHW O16 O16 O 0 1 N N N -15.220 15.144 -37.961 11.981 0.706 1.526 O16 BHW 66 BHW C47 C47 C 0 1 N N N -14.830 17.072 -39.154 12.144 -1.571 2.317 C47 BHW 67 BHW C48 C48 C 0 1 N N N -16.350 17.162 -37.198 12.764 0.353 3.784 C48 BHW 68 BHW O17 O17 O 0 1 N N N -17.993 17.137 -39.525 14.782 1.071 1.893 O17 BHW 69 BHW O18 O18 O 0 1 N N N -16.554 13.128 -40.071 13.200 -0.211 -1.806 O18 BHW 70 BHW O19 O19 O 0 1 N N N -19.080 14.641 -39.670 13.631 -2.041 0.284 O19 BHW 71 BHW C49 C49 C 0 1 N N N -18.153 17.609 -40.846 16.198 1.054 2.081 C49 BHW 72 BHW C50 C50 C 0 1 N N N -20.125 13.953 -39.174 14.073 -2.824 -0.721 C50 BHW 73 BHW C51 C51 C 0 1 Y N N -21.291 14.091 -40.073 13.573 -4.194 -0.857 C51 BHW 74 BHW O20 O20 O 0 1 N N N -20.115 13.310 -38.149 14.887 -2.392 -1.515 O20 BHW 75 BHW C52 C52 C 0 1 Y N N -21.523 15.105 -41.209 13.940 -5.104 -1.828 C52 BHW 76 BHW N5 N5 N 0 1 Y N N -22.314 13.302 -39.951 12.657 -4.812 -0.036 N5 BHW 77 BHW C53 C53 C 0 1 Y N N -23.279 13.726 -40.951 12.452 -6.069 -0.484 C53 BHW 78 BHW C54 C54 C 0 1 Y N N -22.802 14.777 -41.684 13.227 -6.280 -1.575 C54 BHW 79 BHW C55 C55 C 0 1 N N N -24.568 12.963 -40.950 11.520 -7.078 0.136 C55 BHW 80 BHW H1 H1 H 0 1 N N N 1.125 11.295 -13.324 -14.586 -1.778 6.327 H1 BHW 81 BHW H2 H2 H 0 1 N N N 0.813 10.792 -11.628 -13.096 -0.951 5.811 H2 BHW 82 BHW H3 H3 H 0 1 N N N 0.276 9.748 -12.988 -14.414 -0.022 6.565 H3 BHW 83 BHW H4 H4 H 0 1 N N N -0.892 13.041 -11.141 -16.538 0.568 5.049 H4 BHW 84 BHW H5 H5 H 0 1 N N N -3.355 13.635 -12.131 -16.958 0.554 2.405 H5 BHW 85 BHW H6 H6 H 0 1 N N N -5.968 12.811 -15.723 -14.747 -1.890 -1.369 H6 BHW 86 BHW H7 H7 H 0 1 N N N -1.722 10.317 -14.334 -13.477 -1.586 3.270 H7 BHW 87 BHW H8 H8 H 0 1 N N N -12.893 13.007 -21.831 -4.160 0.510 1.640 H8 BHW 88 BHW H9 H9 H 0 1 N N N -6.590 10.549 -15.142 -12.890 -0.880 -2.634 H9 BHW 89 BHW H10 H10 H 0 1 N N N -9.098 10.839 -15.359 -11.561 -0.572 0.098 H10 BHW 90 BHW H11 H11 H 0 1 N N N -7.268 13.616 -13.094 -13.592 -4.000 -0.676 H11 BHW 91 BHW H12 H12 H 0 1 N N N -5.017 16.280 -13.025 -13.991 -4.332 -4.153 H12 BHW 92 BHW H13 H13 H 0 1 N N N -6.576 15.725 -12.327 -14.172 -5.146 -2.580 H13 BHW 93 BHW H14 H14 H 0 1 N N N -5.161 14.620 -12.356 -15.022 -3.614 -2.892 H14 BHW 94 BHW H15 H15 H 0 1 N N N -9.421 14.337 -13.166 -12.047 -1.901 1.116 H15 BHW 95 BHW H16 H16 H 0 1 N N N -8.845 15.889 -13.861 -12.364 -3.636 1.351 H16 BHW 96 BHW H17 H17 H 0 1 N N N -10.212 15.014 -14.630 -10.690 -3.031 1.334 H17 BHW 97 BHW H18 H18 H 0 1 N N N -7.513 15.853 -16.041 -9.875 -4.378 -0.503 H18 BHW 98 BHW H19 H19 H 0 1 N N N -7.455 14.313 -16.963 -11.418 -5.262 -0.440 H19 BHW 99 BHW H20 H20 H 0 1 N N N -9.022 15.158 -16.725 -10.843 -4.586 -1.982 H20 BHW 100 BHW H21 H21 H 0 1 N N N -11.988 12.503 -18.741 -7.390 -0.776 1.230 H21 BHW 101 BHW H22 H22 H 0 1 N N N -10.620 11.808 -16.818 -9.651 -1.094 0.357 H22 BHW 102 BHW H24 H24 H 0 1 N N N -14.963 13.307 -25.319 -1.350 2.730 1.995 H24 BHW 103 BHW H25 H25 H 0 1 N N N -15.037 14.457 -27.573 1.187 2.819 2.001 H25 BHW 104 BHW H26 H26 H 0 1 N N N -10.122 15.074 -26.028 0.280 0.710 -2.480 H26 BHW 105 BHW H27 H27 H 0 1 N N N -10.092 13.281 -25.919 -0.665 2.168 -2.869 H27 BHW 106 BHW H28 H28 H 0 1 N N N -10.134 14.083 -27.526 1.111 2.256 -2.777 H28 BHW 107 BHW H29 H29 H 0 1 N N N -14.192 16.454 -29.249 3.265 2.832 1.430 H29 BHW 108 BHW H30 H30 H 0 1 N N N -11.721 15.111 -31.101 4.236 0.930 2.072 H30 BHW 109 BHW H31 H31 H 0 1 N N N -12.340 14.436 -34.405 7.594 -0.058 1.989 H31 BHW 110 BHW H32 H32 H 0 1 N N N -13.599 13.911 -36.454 9.944 -0.185 1.330 H32 BHW 111 BHW H33 H33 H 0 1 N N N -18.145 13.253 -34.074 9.361 2.524 -2.928 H33 BHW 112 BHW H34 H34 H 0 1 N N N -18.070 14.944 -33.475 8.899 3.980 -2.016 H34 BHW 113 BHW H35 H35 H 0 1 N N N -18.107 14.617 -35.241 10.514 3.265 -1.793 H35 BHW 114 BHW H36 H36 H 0 1 N N N -6.225 13.084 -19.066 -9.658 3.152 -2.432 H36 BHW 115 BHW H37 H37 H 0 1 N N N -6.212 11.370 -18.529 -8.342 2.552 -3.469 H37 BHW 116 BHW H38 H38 H 0 1 N N N -6.345 11.763 -20.277 -9.896 1.685 -3.412 H38 BHW 117 BHW H39 H39 H 0 1 N N N -6.810 10.781 -12.835 -13.083 1.283 -1.637 H39 BHW 118 BHW H40 H40 H 0 1 N N N -15.054 13.091 -38.095 11.439 -0.698 0.110 H40 BHW 119 BHW H41 H41 H 0 1 N N N -17.603 12.778 -38.336 13.719 1.255 -0.445 H41 BHW 120 BHW H42 H42 H 0 1 N N N -18.206 15.056 -37.842 15.183 -0.685 -0.044 H42 BHW 121 BHW H43 H43 H 0 1 N N N -16.694 15.761 -40.375 14.772 -0.930 2.415 H43 BHW 122 BHW H44 H44 H 0 1 N N N -14.002 17.293 -38.465 12.826 -2.277 2.791 H44 BHW 123 BHW H45 H45 H 0 1 N N N -14.463 16.441 -39.977 11.196 -1.566 2.855 H45 BHW 124 BHW H46 H46 H 0 1 N N N -15.228 18.013 -39.562 11.972 -1.871 1.283 H46 BHW 125 BHW H47 H47 H 0 1 N N N -15.476 17.348 -36.557 13.200 1.352 3.806 H47 BHW 126 BHW H48 H48 H 0 1 N N N -16.768 18.122 -37.535 11.743 0.394 4.162 H48 BHW 127 BHW H49 H49 H 0 1 N N N -17.112 16.611 -36.628 13.356 -0.315 4.411 H49 BHW 128 BHW H50 H50 H 0 1 N N N -16.008 12.359 -39.960 12.651 0.343 -2.379 H50 BHW 129 BHW H51 H51 H 0 1 N N N -18.838 18.470 -40.848 16.436 0.537 3.011 H51 BHW 130 BHW H52 H52 H 0 1 N N N -17.176 17.917 -41.246 16.670 0.536 1.247 H52 BHW 131 BHW H53 H53 H 0 1 N N N -18.570 16.808 -41.474 16.570 2.078 2.130 H53 BHW 132 BHW H54 H54 H 0 1 N N N -20.860 15.883 -41.557 14.644 -4.940 -2.630 H54 BHW 133 BHW H55 H55 H 0 1 N N N -22.418 12.551 -39.298 12.229 -4.411 0.736 H55 BHW 134 BHW H56 H56 H 0 1 N N N -23.322 15.271 -42.492 13.280 -7.192 -2.150 H56 BHW 135 BHW H57 H57 H 0 1 N N N -24.486 12.103 -41.631 10.531 -6.983 -0.312 H57 BHW 136 BHW H58 H58 H 0 1 N N N -24.781 12.605 -39.932 11.904 -8.083 -0.039 H58 BHW 137 BHW H59 H59 H 0 1 N N N -25.383 13.620 -41.286 11.451 -6.897 1.209 H59 BHW 138 BHW H23 H23 H 0 1 N N N -10.456 13.102 -24.568 -3.323 2.537 1.132 H23 BHW 139 # # 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 BHW C54 C52 SING Y N 1 BHW C54 C53 DOUB Y N 2 BHW C52 C51 DOUB Y N 3 BHW C53 C55 SING N N 4 BHW C53 N5 SING Y N 5 BHW C49 O17 SING N N 6 BHW C51 N5 SING Y N 7 BHW C51 C50 SING N N 8 BHW O18 C43 SING N N 9 BHW O19 C50 SING N N 10 BHW O19 C44 SING N N 11 BHW O17 C45 SING N N 12 BHW C45 C44 SING N N 13 BHW C45 C46 SING N N 14 BHW C50 O20 DOUB N N 15 BHW C47 C46 SING N N 16 BHW C44 C43 SING N N 17 BHW C43 C42 SING N N 18 BHW C46 O16 SING N N 19 BHW C46 C48 SING N N 20 BHW O16 C42 SING N N 21 BHW C42 O13 SING N N 22 BHW O13 C38 SING N N 23 BHW C37 C38 DOUB Y N 24 BHW C37 C36 SING Y N 25 BHW C38 C39 SING Y N 26 BHW C36 C34 DOUB Y N 27 BHW C39 C40 SING N N 28 BHW C39 C33 DOUB Y N 29 BHW C34 C33 SING Y N 30 BHW C34 C35 SING N N 31 BHW C33 O11 SING N N 32 BHW O12 C35 SING N N 33 BHW O11 C32 SING N N 34 BHW C35 C31 DOUB N N 35 BHW C31 C32 SING N N 36 BHW C31 N4 SING N N 37 BHW C32 O14 DOUB N N 38 BHW N4 C30 SING N N 39 BHW O10 C30 DOUB N N 40 BHW C30 C27 SING N N 41 BHW C27 N3 SING Y N 42 BHW C27 C28 DOUB Y N 43 BHW N3 C26 SING Y N 44 BHW C29 C28 SING N N 45 BHW C28 C25 SING Y N 46 BHW C26 C25 DOUB Y N 47 BHW C25 C24 SING N N 48 BHW C24 N2 SING N N 49 BHW C24 O9 DOUB N N 50 BHW N2 C22 SING N N 51 BHW O8 C23 DOUB N N 52 BHW C23 C22 SING N N 53 BHW C23 O7 SING N N 54 BHW C22 C21 DOUB N N 55 BHW O7 C17 SING N N 56 BHW C21 O6 SING N N 57 BHW C21 C18 SING N N 58 BHW C17 C18 DOUB Y N 59 BHW C17 C16 SING Y N 60 BHW C18 C19 SING Y N 61 BHW C41 C16 SING N N 62 BHW C16 C15 DOUB Y N 63 BHW C19 C20 DOUB Y N 64 BHW C15 C20 SING Y N 65 BHW C15 O5 SING N N 66 BHW O5 C9 SING N N 67 BHW C14 C10 SING N N 68 BHW C9 O3 SING N N 69 BHW C9 C8 SING N N 70 BHW O1 C6 DOUB N N 71 BHW O3 C10 SING N N 72 BHW C10 C11 SING N N 73 BHW C10 C13 SING N N 74 BHW C7 C8 SING N N 75 BHW C7 C11 SING N N 76 BHW C7 O2 SING N N 77 BHW C8 O15 SING N N 78 BHW C6 O2 SING N N 79 BHW C6 C5 SING N N 80 BHW O4 C11 SING N N 81 BHW O4 C12 SING N N 82 BHW N1 C5 SING Y N 83 BHW N1 C2 SING Y N 84 BHW C5 C4 DOUB Y N 85 BHW C2 C1 SING N N 86 BHW C2 C3 DOUB Y N 87 BHW C4 C3 SING Y N 88 BHW C1 H1 SING N N 89 BHW C1 H2 SING N N 90 BHW C1 H3 SING N N 91 BHW C3 H4 SING N N 92 BHW C4 H5 SING N N 93 BHW C7 H6 SING N N 94 BHW N1 H7 SING N N 95 BHW O6 H8 SING N N 96 BHW C8 H9 SING N N 97 BHW C9 H10 SING N N 98 BHW C11 H11 SING N N 99 BHW C12 H12 SING N N 100 BHW C12 H13 SING N N 101 BHW C12 H14 SING N N 102 BHW C13 H15 SING N N 103 BHW C13 H16 SING N N 104 BHW C13 H17 SING N N 105 BHW C14 H18 SING N N 106 BHW C14 H19 SING N N 107 BHW C14 H20 SING N N 108 BHW C19 H21 SING N N 109 BHW C20 H22 SING N N 110 BHW C26 H24 SING N N 111 BHW N3 H25 SING N N 112 BHW C29 H26 SING N N 113 BHW C29 H27 SING N N 114 BHW C29 H28 SING N N 115 BHW N4 H29 SING N N 116 BHW O12 H30 SING N N 117 BHW C36 H31 SING N N 118 BHW C37 H32 SING N N 119 BHW C40 H33 SING N N 120 BHW C40 H34 SING N N 121 BHW C40 H35 SING N N 122 BHW C41 H36 SING N N 123 BHW C41 H37 SING N N 124 BHW C41 H38 SING N N 125 BHW O15 H39 SING N N 126 BHW C42 H40 SING N N 127 BHW C43 H41 SING N N 128 BHW C44 H42 SING N N 129 BHW C45 H43 SING N N 130 BHW C47 H44 SING N N 131 BHW C47 H45 SING N N 132 BHW C47 H46 SING N N 133 BHW C48 H47 SING N N 134 BHW C48 H48 SING N N 135 BHW C48 H49 SING N N 136 BHW O18 H50 SING N N 137 BHW C49 H51 SING N N 138 BHW C49 H52 SING N N 139 BHW C49 H53 SING N N 140 BHW C52 H54 SING N N 141 BHW N5 H55 SING N N 142 BHW C54 H56 SING N N 143 BHW C55 H57 SING N N 144 BHW C55 H58 SING N N 145 BHW C55 H59 SING N N 146 BHW N2 H23 SING N N 147 # # 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 BHW InChI InChI 1.03 "InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1" BHW InChIKey InChI 1.03 WTIJXIZOODAMJT-DHFGXMAYSA-N BHW SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9[nH]c(C)cc9)[C@H]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C" BHW SMILES CACTVS 3.385 "CO[CH]1[CH](OC(=O)c2[nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[CH]8OC(C)(C)[CH](OC)[CH](OC(=O)c9[nH]c(C)cc9)[CH]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C" BHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)Oc3ccc4c(c3C)OC(=O)C(=C4O)NC(=O)c5c[nH]c(c5C)C(=O)NC6=C(c7ccc(c(c7OC6=O)C)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O" BHW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C)C)Oc3ccc4c(c3C)OC(=O)C(=C4O)NC(=O)c5c[nH]c(c5C)C(=O)NC6=C(c7ccc(c(c7OC6=O)C)OC8C(C(C(C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O" # _pdbx_chem_comp_identifier.comp_id BHW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(3~{R},4~{S},5~{R},6~{R})-3-methoxy-6-[3-[[5-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-methoxy-6,6-dimethyl-4-[(5-methyl-1~{H}-pyrrol-2-yl)carbonyloxy]-3-oxidanyl-oxan-2-yl]oxy-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl]carbamoyl]-4-methyl-1~{H}-pyrrol-3-yl]carbonylamino]-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BHW "Create component" 2017-10-04 EBI BHW "Other modification" 2017-10-04 EBI BHW "Initial release" 2019-04-10 RCSB ##