data_BV2 # _chem_comp.id BV2 _chem_comp.name "1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H79 N11 O22" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BV2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 1198.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BV2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RD9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 BV2 O20 O20 O 0 1 N N N -11.502 -22.465 2.223 11.416 -13.419 -7.828 O20 BV2 1 BV2 C48 C48 C 0 1 N N N -10.703 -21.400 2.743 10.196 -13.365 -8.559 C48 BV2 2 BV2 C47 C47 C 0 1 N N N -11.102 -21.094 4.197 9.503 -14.727 -8.537 C47 BV2 3 BV2 O19 O19 O 0 1 N N N -10.829 -22.202 5.079 9.124 -15.041 -7.199 O19 BV2 4 BV2 C46 C46 C 0 1 N N N -10.357 -19.842 4.713 8.266 -14.706 -9.440 C46 BV2 5 BV2 O18 O18 O 0 1 N N N -8.959 -20.188 4.891 7.284 -13.828 -8.885 O18 BV2 6 BV2 C50 C50 C 0 1 N N N -10.549 -18.688 3.728 8.641 -14.209 -10.842 C50 BV2 7 BV2 C51 C51 C 0 1 N N N -9.745 -17.439 4.173 7.424 -14.054 -11.749 C51 BV2 8 BV2 O22 O22 O 0 1 N N N -10.033 -16.342 3.288 7.859 -13.583 -13.012 O22 BV2 9 BV2 O21 O21 O 0 1 N N N -10.127 -19.076 2.388 9.284 -12.926 -10.771 O21 BV2 10 BV2 C49 C49 C 0 1 N N N -10.893 -20.164 1.869 10.487 -12.930 -9.997 C49 BV2 11 BV2 O15 O15 O 0 1 N N N -12.301 -19.884 1.832 11.486 -13.770 -10.572 O15 BV2 12 BV2 C44 C44 C 0 1 Y N N -12.573 -18.912 0.924 11.864 -13.482 -11.855 C44 BV2 13 BV2 C45 C45 C 0 1 Y N N -12.676 -19.158 -0.441 11.275 -12.415 -12.526 C45 BV2 14 BV2 C43 C43 C 0 1 Y N N -12.757 -17.636 1.416 12.833 -14.260 -12.481 C43 BV2 15 BV2 C42 C42 C 0 1 Y N N -13.040 -16.596 0.561 13.218 -13.968 -13.789 C42 BV2 16 BV2 N11 N11 N 1 1 N N N -13.192 -15.382 1.088 14.207 -14.758 -14.432 N11 BV2 17 BV2 O17 O17 O -1 1 N N N -13.667 -14.379 0.246 14.539 -14.478 -15.609 O17 BV2 18 BV2 O16 O16 O 0 1 N N N -12.835 -15.108 2.526 14.723 -15.715 -13.805 O16 BV2 19 BV2 C41 C41 C 0 1 Y N N -13.136 -16.834 -0.812 12.630 -12.899 -14.466 C41 BV2 20 BV2 C40 C40 C 0 1 Y N N -12.958 -18.113 -1.321 11.659 -12.122 -13.834 C40 BV2 21 BV2 C39 C39 C 0 1 N N N -13.053 -18.325 -2.849 11.048 -11.006 -14.539 C39 BV2 22 BV2 O14 O14 O 0 1 N N N -13.287 -17.371 -3.589 11.657 -10.430 -15.457 O14 BV2 23 BV2 N10 N10 N 0 1 N N N -12.846 -19.559 -3.304 9.754 -10.641 -14.149 N10 BV2 24 BV2 O1 O1 O 0 1 N N N ? ? ? 13.726 -6.512 -22.593 O1 BV2 25 BV2 C1 C1 C 0 1 N N N ? ? ? 12.957 -7.700 -22.531 C1 BV2 26 BV2 C2 C2 C 0 1 N N N ? ? ? 11.497 -7.348 -22.785 C2 BV2 27 BV2 O2 O2 O 0 1 N N N ? ? ? 11.108 -6.392 -21.788 O2 BV2 28 BV2 C3 C3 C 0 1 N N N ? ? ? 9.780 -5.895 -21.979 C3 BV2 29 BV2 O3 O3 O 0 1 N N N ? ? ? 9.462 -4.914 -20.994 O3 BV2 30 BV2 C4 C4 C 0 1 Y N N ? ? ? 10.261 -3.813 -20.936 C4 BV2 31 BV2 C5 C5 C 0 1 Y N N ? ? ? 10.960 -3.520 -19.765 C5 BV2 32 BV2 C6 C6 C 0 1 Y N N ? ? ? 11.762 -2.398 -19.731 C6 BV2 33 BV2 C7 C7 C 0 1 Y N N ? ? ? 11.898 -1.557 -20.816 C7 BV2 34 BV2 C8 C8 C 0 1 Y N N ? ? ? 11.199 -1.851 -21.987 C8 BV2 35 BV2 C9 C9 C 0 1 Y N N ? ? ? 10.381 -2.979 -22.047 C9 BV2 36 BV2 N1 N1 N 1 1 N N N ? ? ? 11.322 -1.001 -23.119 N1 BV2 37 BV2 O4 O4 O -1 1 N N N ? ? ? 12.063 0.008 -23.044 O4 BV2 38 BV2 O5 O5 O 0 1 N N N ? ? ? 10.685 -1.284 -24.162 O5 BV2 39 BV2 C10 C10 C 0 1 N N N ? ? ? 12.508 -2.087 -18.484 C10 BV2 40 BV2 O6 O6 O 0 1 N N N ? ? ? 13.545 -1.433 -18.552 O6 BV2 41 BV2 N2 N2 N 0 1 N N N ? ? ? 11.945 -2.555 -17.302 N2 BV2 42 BV2 C11 C11 C 0 1 N N N ? ? ? 12.535 -2.314 -16.013 C11 BV2 43 BV2 C12 C12 C 0 1 N N N ? ? ? 12.031 -1.024 -15.370 C12 BV2 44 BV2 C13 C13 C 0 1 N N N ? ? ? 10.518 -0.989 -15.162 C13 BV2 45 BV2 N3 N3 N 0 1 N N N ? ? ? 10.041 -2.086 -14.322 N3 BV2 46 BV2 C14 C14 C 0 1 N N N ? ? ? 10.600 -1.986 -12.968 C14 BV2 47 BV2 C15 C15 C 0 1 N N N ? ? ? 10.098 -3.133 -12.084 C15 BV2 48 BV2 N4 N4 N 0 1 N N N ? ? ? 8.631 -3.150 -12.034 N4 BV2 49 BV2 C16 C16 C 0 1 N N N ? ? ? 8.073 -3.251 -13.388 C16 BV2 50 BV2 C17 C17 C 0 1 N N N ? ? ? 8.574 -2.104 -14.271 C17 BV2 51 BV2 C18 C18 C 0 1 N N N ? ? ? 8.153 -4.245 -11.192 C18 BV2 52 BV2 C19 C19 C 0 1 N N N ? ? ? 8.584 -4.096 -9.735 C19 BV2 53 BV2 C20 C20 C 0 1 N N N ? ? ? 8.103 -2.803 -9.079 C20 BV2 54 BV2 N5 N5 N 0 1 N N N ? ? ? 6.663 -2.678 -9.091 N5 BV2 55 BV2 C21 C21 C 0 1 N N N ? ? ? 5.846 -3.146 -8.084 C21 BV2 56 BV2 O7 O7 O 0 1 N N N ? ? ? 6.220 -3.719 -7.065 O7 BV2 57 BV2 O8 O8 O 0 1 N N N ? ? ? 4.535 -2.879 -8.381 O8 BV2 58 BV2 C22 C22 C 0 1 N N N ? ? ? 3.574 -3.309 -7.424 C22 BV2 59 BV2 C23 C23 C 0 1 N N N ? ? ? 3.127 -4.731 -7.758 C23 BV2 60 BV2 N6 N6 N 0 1 N N N ? ? ? 2.184 -5.205 -6.766 N6 BV2 61 BV2 C24 C24 C 0 1 N N N ? ? ? 2.498 -4.796 -9.148 C24 BV2 62 BV2 O9 O9 O 0 1 N N N ? ? ? 2.123 -6.147 -9.437 O9 BV2 63 BV2 C25 C25 C 0 1 N N N ? ? ? 1.544 -6.357 -10.657 C25 BV2 64 BV2 O10 O10 O 0 1 N N N ? ? ? 1.336 -5.479 -11.489 O10 BV2 65 BV2 N7 N7 N 0 1 N N N ? ? ? 1.232 -7.696 -10.808 N7 BV2 66 BV2 C26 C26 C 0 1 N N N ? ? ? 0.611 -8.249 -11.980 C26 BV2 67 BV2 C27 C27 C 0 1 N N N ? ? ? 1.630 -8.708 -13.022 C27 BV2 68 BV2 C28 C28 C 0 1 N N N ? ? ? 2.600 -9.769 -12.509 C28 BV2 69 BV2 N8 N8 N 0 1 N N N ? ? ? 3.542 -10.211 -13.536 N8 BV2 70 BV2 C29 C29 C 0 1 N N N ? ? ? 4.404 -9.102 -13.964 C29 BV2 71 BV2 C30 C30 C 0 1 N N N ? ? ? 5.393 -9.563 -15.040 C30 BV2 72 BV2 N9 N9 N 0 1 N N N ? ? ? 6.206 -10.686 -14.555 N9 BV2 73 BV2 C31 C31 C 0 1 N N N ? ? ? 5.344 -11.795 -14.126 C31 BV2 74 BV2 C32 C32 C 0 1 N N N ? ? ? 4.356 -11.332 -13.050 C32 BV2 75 BV2 C33 C33 C 0 1 N N N ? ? ? 7.146 -11.128 -15.583 C33 BV2 76 BV2 C34 C34 C 0 1 N N N ? ? ? 8.164 -10.049 -15.949 C34 BV2 77 BV2 C35 C35 C 0 1 N N N ? ? ? 9.006 -9.570 -14.768 C35 BV2 78 BV2 C36 C36 C 0 1 N N N ? ? ? 8.752 -7.027 -21.893 C36 BV2 79 BV2 O11 O11 O 0 1 N N N ? ? ? 8.735 -7.554 -20.565 O11 BV2 80 BV2 C37 C37 C 0 1 N N N ? ? ? 9.111 -8.123 -22.899 C37 BV2 81 BV2 O12 O12 O 0 1 N N N ? ? ? 8.241 -9.239 -22.766 O12 BV2 82 BV2 C38 C38 C 0 1 N N N ? ? ? 10.569 -8.572 -22.752 C38 BV2 83 BV2 O13 O13 O 0 1 N N N ? ? ? 10.722 -9.279 -21.521 O13 BV2 84 BV2 H20 H20 H 0 1 N N N -11.679 -22.308 1.303 12.011 -12.767 -8.231 H20 BV2 85 BV2 H48 H48 H 0 1 N N N -9.644 -21.697 2.734 9.557 -12.622 -8.065 H48 BV2 86 BV2 H47 H47 H 0 1 N N N -12.187 -20.911 4.197 10.198 -15.510 -8.861 H47 BV2 87 BV2 H19 H19 H 0 1 N N N -10.769 -23.003 4.572 9.771 -14.608 -6.621 H19 BV2 88 BV2 H46 H46 H 0 1 N N N -10.760 -19.509 5.681 7.810 -15.701 -9.484 H46 BV2 89 BV2 H18 H18 H 0 1 N N N -8.540 -20.264 4.042 7.767 -13.060 -8.545 H18 BV2 90 BV2 H50 H50 H 0 1 N N N -11.621 -18.441 3.715 9.326 -14.919 -11.321 H50 BV2 91 BV2 H511 1H51 H 0 0 N N N -10.030 -17.166 5.200 6.727 -13.336 -11.317 H511 BV2 92 BV2 H512 2H51 H 0 0 N N N -8.669 -17.665 4.139 6.928 -15.017 -11.875 H512 BV2 93 BV2 H22 H22 H 0 1 N N N -10.096 -15.538 3.790 8.776 -13.279 -12.903 H22 BV2 94 BV2 H49 H49 H 0 1 N N N -10.533 -20.329 0.843 10.894 -11.914 -10.001 H49 BV2 95 BV2 H45 H45 H 0 1 N N N -12.537 -20.160 -0.820 10.518 -11.812 -12.029 H45 BV2 96 BV2 H43 H43 H 0 1 N N N -12.678 -17.453 2.477 13.287 -15.093 -11.947 H43 BV2 97 BV2 H41 H41 H 0 1 N N N -13.351 -16.016 -1.483 12.929 -12.668 -15.487 H41 BV2 98 BV2 H10 H10 H 0 1 N N N -13.055 -20.502 -3.563 9.278 -11.185 -13.437 H10 BV2 99 BV2 HO1 HO1 H 0 1 N N N ? ? ? 13.405 -6.004 -23.357 HO1 BV2 100 BV2 H11A 1H1 H 0 0 N N N ? ? ? 13.312 -8.397 -23.290 H11A BV2 101 BV2 H12A 2H1 H 0 0 N N N ? ? ? 13.067 -8.147 -21.542 H12A BV2 102 BV2 H2 H2 H 0 1 N N N ? ? ? 11.428 -6.865 -23.769 H2 BV2 103 BV2 H3 H3 H 0 1 N N N ? ? ? 9.720 -5.411 -22.962 H3 BV2 104 BV2 H5 H5 H 0 1 N N N ? ? ? 10.863 -4.173 -18.901 H5 BV2 105 BV2 H7 H7 H 0 1 N N N ? ? ? 12.537 -0.678 -20.767 H7 BV2 106 BV2 H9 H9 H 0 1 N N N ? ? ? 9.833 -3.213 -22.957 H9 BV2 107 BV2 HN2 HN2 H 0 1 N N N ? ? ? 11.049 -3.037 -17.325 HN2 BV2 108 BV2 H111 1H11 H 0 0 N N N ? ? ? 12.278 -3.170 -15.381 H111 BV2 109 BV2 H112 2H11 H 0 0 N N N ? ? ? 13.622 -2.301 -16.140 H112 BV2 110 BV2 H121 1H12 H 0 0 N N N ? ? ? 12.520 -0.889 -14.398 H121 BV2 111 BV2 H122 2H12 H 0 0 N N N ? ? ? 12.329 -0.179 -16.002 H122 BV2 112 BV2 H131 1H13 H 0 0 N N N ? ? ? 10.198 -0.050 -14.700 H131 BV2 113 BV2 H132 2H13 H 0 0 N N N ? ? ? 10.007 -1.082 -16.126 H132 BV2 114 BV2 H141 1H14 H 0 0 N N N ? ? ? 10.339 -1.023 -12.510 H141 BV2 115 BV2 H142 2H14 H 0 0 N N N ? ? ? 11.695 -2.038 -13.018 H142 BV2 116 BV2 H151 1H15 H 0 0 N N N ? ? ? 10.485 -4.090 -12.462 H151 BV2 117 BV2 H152 2H15 H 0 0 N N N ? ? ? 10.499 -2.995 -11.073 H152 BV2 118 BV2 H161 1H16 H 0 0 N N N ? ? ? 6.978 -3.200 -13.338 H161 BV2 119 BV2 H162 2H16 H 0 0 N N N ? ? ? 8.335 -4.215 -13.846 H162 BV2 120 BV2 H171 1H17 H 0 0 N N N ? ? ? 8.174 -2.242 -15.283 H171 BV2 121 BV2 H172 2H17 H 0 0 N N N ? ? ? 8.186 -1.148 -13.894 H172 BV2 122 BV2 H181 1H18 H 0 0 N N N ? ? ? 8.518 -5.183 -11.624 H181 BV2 123 BV2 H182 2H18 H 0 0 N N N ? ? ? 7.061 -4.245 -11.260 H182 BV2 124 BV2 H191 1H19 H 0 0 N N N ? ? ? 9.679 -4.140 -9.688 H191 BV2 125 BV2 H192 2H19 H 0 0 N N N ? ? ? 8.202 -4.945 -9.155 H192 BV2 126 BV2 H201 1H20 H 0 0 N N N ? ? ? 8.501 -1.940 -9.621 H201 BV2 127 BV2 H202 2H20 H 0 0 N N N ? ? ? 8.436 -2.733 -8.039 H202 BV2 128 BV2 HN5 HN5 H 0 1 N N N ? ? ? 6.229 -2.219 -9.886 HN5 BV2 129 BV2 H221 1H22 H 0 0 N N N ? ? ? 4.026 -3.253 -6.428 H221 BV2 130 BV2 H222 2H22 H 0 0 N N N ? ? ? 2.727 -2.616 -7.468 H222 BV2 131 BV2 H23 H23 H 0 1 N N N ? ? ? 3.980 -5.417 -7.696 H23 BV2 132 BV2 HN61 1HN6 H 0 0 N N N ? ? ? 2.512 -5.381 -5.835 HN61 BV2 133 BV2 HN62 2HN6 H 0 0 N N N ? ? ? 1.289 -5.537 -7.073 HN62 BV2 134 BV2 H241 1H24 H 0 0 N N N ? ? ? 3.214 -4.478 -9.913 H241 BV2 135 BV2 H242 2H24 H 0 0 N N N ? ? ? 1.605 -4.165 -9.215 H242 BV2 136 BV2 HN7 HN7 H 0 1 N N N ? ? ? 1.456 -8.328 -10.041 HN7 BV2 137 BV2 H261 1H26 H 0 0 N N N ? ? ? 0.009 -9.101 -11.648 H261 BV2 138 BV2 H262 2H26 H 0 0 N N N ? ? ? -0.067 -7.494 -12.387 H262 BV2 139 BV2 H271 1H27 H 0 0 N N N ? ? ? 1.100 -9.110 -13.894 H271 BV2 140 BV2 H272 2H27 H 0 0 N N N ? ? ? 2.197 -7.833 -13.364 H272 BV2 141 BV2 H281 1H28 H 0 0 N N N ? ? ? 3.181 -9.404 -11.657 H281 BV2 142 BV2 H282 2H28 H 0 0 N N N ? ? ? 2.046 -10.656 -12.185 H282 BV2 143 BV2 H291 1H29 H 0 0 N N N ? ? ? 4.953 -8.683 -13.110 H291 BV2 144 BV2 H292 2H29 H 0 0 N N N ? ? ? 3.786 -8.297 -14.381 H292 BV2 145 BV2 H301 1H30 H 0 0 N N N ? ? ? 4.847 -9.843 -15.951 H301 BV2 146 BV2 H302 2H30 H 0 0 N N N ? ? ? 6.047 -8.721 -15.297 H302 BV2 147 BV2 H311 1H31 H 0 0 N N N ? ? ? 5.962 -12.599 -13.709 H311 BV2 148 BV2 H312 2H31 H 0 0 N N N ? ? ? 4.795 -12.214 -14.980 H312 BV2 149 BV2 H321 1H32 H 0 0 N N N ? ? ? 3.702 -12.175 -12.793 H321 BV2 150 BV2 H322 2H32 H 0 0 N N N ? ? ? 4.902 -11.051 -12.139 H322 BV2 151 BV2 H331 1H33 H 0 0 N N N ? ? ? 6.565 -11.443 -16.455 H331 BV2 152 BV2 H332 2H33 H 0 0 N N N ? ? ? 7.662 -12.007 -15.185 H332 BV2 153 BV2 H341 1H34 H 0 0 N N N ? ? ? 7.629 -9.196 -16.382 H341 BV2 154 BV2 H342 2H34 H 0 0 N N N ? ? ? 8.837 -10.435 -16.724 H342 BV2 155 BV2 H351 1H35 H 0 0 N N N ? ? ? 8.356 -9.149 -13.994 H351 BV2 156 BV2 H352 2H35 H 0 0 N N N ? ? ? 9.717 -8.796 -15.071 H352 BV2 157 BV2 H36 H36 H 0 1 N N N ? ? ? 7.741 -6.648 -22.077 H36 BV2 158 BV2 H11 H11 H 0 1 N N N ? ? ? 7.887 -8.011 -20.464 H11 BV2 159 BV2 H37 H37 H 0 1 N N N ? ? ? 8.976 -7.726 -23.913 H37 BV2 160 BV2 H12 H12 H 0 1 N N N ? ? ? 8.721 -9.909 -22.253 H12 BV2 161 BV2 H38 H38 H 0 1 N N N ? ? ? 10.818 -9.276 -23.555 H38 BV2 162 BV2 H13 H13 H 0 1 N N N ? ? ? 9.839 -9.590 -21.272 H13 BV2 163 # # 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 BV2 O20 C48 SING N N 1 BV2 O20 H20 SING N N 2 BV2 C48 C47 SING N N 3 BV2 C48 C49 SING N N 4 BV2 C48 H48 SING N N 5 BV2 C47 O19 SING N N 6 BV2 C47 C46 SING N N 7 BV2 C47 H47 SING N N 8 BV2 O19 H19 SING N N 9 BV2 C46 O18 SING N N 10 BV2 C46 C50 SING N N 11 BV2 C46 H46 SING N N 12 BV2 O18 H18 SING N N 13 BV2 C50 C51 SING N N 14 BV2 C50 O21 SING N N 15 BV2 C50 H50 SING N N 16 BV2 C51 O22 SING N N 17 BV2 C51 H511 SING N N 18 BV2 C51 H512 SING N N 19 BV2 O22 H22 SING N N 20 BV2 O21 C49 SING N N 21 BV2 C49 O15 SING N N 22 BV2 C49 H49 SING N N 23 BV2 O15 C44 SING N N 24 BV2 C44 C45 SING Y N 25 BV2 C44 C43 DOUB Y N 26 BV2 C45 C40 DOUB Y N 27 BV2 C45 H45 SING N N 28 BV2 C43 C42 SING Y N 29 BV2 C43 H43 SING N N 30 BV2 C42 N11 SING N N 31 BV2 C42 C41 DOUB Y N 32 BV2 N11 O17 SING N N 33 BV2 N11 O16 DOUB N N 34 BV2 C41 C40 SING Y N 35 BV2 C41 H41 SING N N 36 BV2 C40 C39 SING N N 37 BV2 C39 O14 DOUB N N 38 BV2 C39 N10 SING N N 39 BV2 N10 C35 SING N N 40 BV2 N10 H10 SING N N 41 BV2 O1 C1 SING N N 42 BV2 O1 HO1 SING N N 43 BV2 C1 C2 SING N N 44 BV2 C1 H11A SING N N 45 BV2 C1 H12A SING N N 46 BV2 C2 O2 SING N N 47 BV2 C2 C38 SING N N 48 BV2 C2 H2 SING N N 49 BV2 O2 C3 SING N N 50 BV2 C3 O3 SING N N 51 BV2 C3 C36 SING N N 52 BV2 C3 H3 SING N N 53 BV2 O3 C4 SING N N 54 BV2 C4 C5 DOUB Y N 55 BV2 C4 C9 SING Y N 56 BV2 C5 C6 SING Y N 57 BV2 C5 H5 SING N N 58 BV2 C6 C7 DOUB Y N 59 BV2 C6 C10 SING N N 60 BV2 C7 C8 SING Y N 61 BV2 C7 H7 SING N N 62 BV2 C8 C9 DOUB Y N 63 BV2 C8 N1 SING N N 64 BV2 C9 H9 SING N N 65 BV2 N1 O4 SING N N 66 BV2 N1 O5 DOUB N N 67 BV2 C10 O6 DOUB N N 68 BV2 C10 N2 SING N N 69 BV2 N2 C11 SING N N 70 BV2 N2 HN2 SING N N 71 BV2 C11 C12 SING N N 72 BV2 C11 H111 SING N N 73 BV2 C11 H112 SING N N 74 BV2 C12 C13 SING N N 75 BV2 C12 H121 SING N N 76 BV2 C12 H122 SING N N 77 BV2 C13 N3 SING N N 78 BV2 C13 H131 SING N N 79 BV2 C13 H132 SING N N 80 BV2 N3 C14 SING N N 81 BV2 N3 C17 SING N N 82 BV2 C14 C15 SING N N 83 BV2 C14 H141 SING N N 84 BV2 C14 H142 SING N N 85 BV2 C15 N4 SING N N 86 BV2 C15 H151 SING N N 87 BV2 C15 H152 SING N N 88 BV2 N4 C16 SING N N 89 BV2 N4 C18 SING N N 90 BV2 C16 C17 SING N N 91 BV2 C16 H161 SING N N 92 BV2 C16 H162 SING N N 93 BV2 C17 H171 SING N N 94 BV2 C17 H172 SING N N 95 BV2 C18 C19 SING N N 96 BV2 C18 H181 SING N N 97 BV2 C18 H182 SING N N 98 BV2 C19 C20 SING N N 99 BV2 C19 H191 SING N N 100 BV2 C19 H192 SING N N 101 BV2 C20 N5 SING N N 102 BV2 C20 H201 SING N N 103 BV2 C20 H202 SING N N 104 BV2 N5 C21 SING N N 105 BV2 N5 HN5 SING N N 106 BV2 C21 O7 DOUB N N 107 BV2 C21 O8 SING N N 108 BV2 O8 C22 SING N N 109 BV2 C22 C23 SING N N 110 BV2 C22 H221 SING N N 111 BV2 C22 H222 SING N N 112 BV2 C23 N6 SING N N 113 BV2 C23 C24 SING N N 114 BV2 C23 H23 SING N N 115 BV2 N6 HN61 SING N N 116 BV2 N6 HN62 SING N N 117 BV2 C24 O9 SING N N 118 BV2 C24 H241 SING N N 119 BV2 C24 H242 SING N N 120 BV2 O9 C25 SING N N 121 BV2 C25 O10 DOUB N N 122 BV2 C25 N7 SING N N 123 BV2 N7 C26 SING N N 124 BV2 N7 HN7 SING N N 125 BV2 C26 C27 SING N N 126 BV2 C26 H261 SING N N 127 BV2 C26 H262 SING N N 128 BV2 C27 C28 SING N N 129 BV2 C27 H271 SING N N 130 BV2 C27 H272 SING N N 131 BV2 C28 N8 SING N N 132 BV2 C28 H281 SING N N 133 BV2 C28 H282 SING N N 134 BV2 N8 C29 SING N N 135 BV2 N8 C32 SING N N 136 BV2 C29 C30 SING N N 137 BV2 C29 H291 SING N N 138 BV2 C29 H292 SING N N 139 BV2 C30 N9 SING N N 140 BV2 C30 H301 SING N N 141 BV2 C30 H302 SING N N 142 BV2 N9 C31 SING N N 143 BV2 N9 C33 SING N N 144 BV2 C31 C32 SING N N 145 BV2 C31 H311 SING N N 146 BV2 C31 H312 SING N N 147 BV2 C32 H321 SING N N 148 BV2 C32 H322 SING N N 149 BV2 C33 C34 SING N N 150 BV2 C33 H331 SING N N 151 BV2 C33 H332 SING N N 152 BV2 C34 C35 SING N N 153 BV2 C34 H341 SING N N 154 BV2 C34 H342 SING N N 155 BV2 C35 H351 SING N N 156 BV2 C35 H352 SING N N 157 BV2 C36 O11 SING N N 158 BV2 C36 C37 SING N N 159 BV2 C36 H36 SING N N 160 BV2 O11 H11 SING N N 161 BV2 C37 O12 SING N N 162 BV2 C37 C38 SING N N 163 BV2 C37 H37 SING N N 164 BV2 O12 H12 SING N N 165 BV2 C38 O13 SING N N 166 BV2 C38 H38 SING N N 167 BV2 O13 H13 SING N N 168 # # 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 BV2 SMILES ACDLabs 10.04 "[O-][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6cc(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c6" BV2 SMILES_CANONICAL CACTVS 3.341 "NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4" BV2 SMILES CACTVS 3.341 "NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4" BV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O-])N" BV2 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N" BV2 InChI InChI 1.03 "InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1" BV2 InChIKey InChI 1.03 RJLCAAJYVGPDFG-LNGNCPBTSA-N # # 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 BV2 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-3-[({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamoyl)oxy]propyl {3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamate (non-preferred name)" BV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-amino-3-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propylcarbamoyloxy]propyl] N-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propyl]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 BV2 "Create component" 2003-11-24 RCSB BV2 "Modify descriptor" 2011-06-04 RCSB BV2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BV2 _pdbx_chem_comp_synonyms.name BV2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##