data_686 # _chem_comp.id 686 _chem_comp.name "N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C60 H59 Br N8 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-02 _chem_comp.pdbx_modified_date 2015-10-09 _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 1196.060 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 686 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4X3R _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 686 C34 C1 C 0 1 Y N N 32.737 9.493 33.722 3.865 4.133 0.927 C34 686 1 686 C31 C2 C 0 1 Y N N 31.492 9.114 34.210 3.173 3.707 2.053 C31 686 2 686 C30 C3 C 0 1 Y N N 30.355 9.914 34.005 1.802 3.550 2.003 C30 686 3 686 C33 C4 C 0 1 Y N N 32.836 10.695 33.028 3.177 4.408 -0.247 C33 686 4 686 C32 C5 C 0 1 Y N N 31.705 11.502 32.823 1.806 4.257 -0.296 C32 686 5 686 C29 C6 C 0 1 Y N N 30.445 11.117 33.299 1.115 3.820 0.826 C29 686 6 686 N5 N1 N 0 1 N N N 29.308 11.959 33.115 -0.276 3.667 0.777 N5 686 7 686 C26 C7 C 0 1 N N N 27.947 11.395 33.130 -0.800 3.197 2.067 C26 686 8 686 C25 C8 C 0 1 N N N 26.873 12.343 32.566 -2.309 2.967 1.949 C25 686 9 686 C28 C9 C 0 1 N N N 29.586 13.400 33.032 -0.929 4.919 0.371 C28 686 10 686 C27 C10 C 0 1 N N N 28.496 14.170 32.291 -2.438 4.689 0.253 C27 686 11 686 N4 N2 N 0 1 N N N 27.234 13.723 32.858 -2.962 4.219 1.543 N4 686 12 686 C24 C11 C 0 1 Y N N 26.403 14.569 33.648 -4.337 4.068 1.494 C24 686 13 686 C22 C12 C 0 1 Y N N 25.418 13.984 34.423 -5.135 5.149 1.122 C22 686 14 686 C21 C13 C 0 1 Y N N 24.579 14.748 35.225 -6.494 4.997 1.075 C21 686 15 686 N3 N3 N 0 1 Y N N 26.529 15.941 33.692 -4.877 2.896 1.797 N3 686 16 686 C23 C14 C 0 1 Y N N 25.709 16.722 34.454 -6.180 2.706 1.764 C23 686 17 686 C20 C15 C 0 1 Y N N 24.709 16.143 35.251 -7.039 3.746 1.406 C20 686 18 686 C C16 C 0 1 N N N 23.764 16.961 36.100 -8.498 3.533 1.370 C 686 19 686 O O1 O 0 1 N N N 22.551 17.020 35.840 -9.254 4.457 1.604 O 686 20 686 N N4 N 0 1 N N N 24.187 17.637 37.156 -8.994 2.314 1.078 N 686 21 686 C1 C17 C 0 1 N N N 25.566 17.655 37.607 -10.437 2.134 0.899 C1 686 22 686 C2 C18 C 0 1 Y N N 25.927 16.264 38.030 -10.777 2.226 -0.566 C2 686 23 686 C7 C19 C 0 1 Y N N 26.802 15.511 37.230 -10.988 3.461 -1.150 C7 686 24 686 C6 C20 C 0 1 Y N N 27.175 14.218 37.599 -11.299 3.546 -2.494 C6 686 25 686 C5 C21 C 0 1 Y N N 26.655 13.676 38.776 -11.399 2.395 -3.255 C5 686 26 686 BR BR1 BR 0 0 N N N 27.161 11.915 39.287 -11.824 2.510 -5.094 BR 686 27 686 C4 C22 C 0 1 Y N N 25.781 14.428 39.574 -11.188 1.159 -2.670 C4 686 28 686 C3 C23 C 0 1 Y N N 25.425 15.736 39.211 -10.871 1.076 -1.327 C3 686 29 686 C8 C24 C 0 1 N N N 23.217 18.387 37.949 -8.090 1.169 0.940 C8 686 30 686 C9 C25 C 0 1 N N N 23.148 19.811 37.413 -8.091 0.359 2.238 C9 686 31 686 C10 C26 C 0 1 N N N 22.298 19.972 36.130 -7.147 -0.836 2.093 C10 686 32 686 C11 C27 C 0 1 N N N 20.840 19.605 36.341 -7.147 -1.646 3.391 C11 686 33 686 C12 C28 C 0 1 N N S 19.898 20.186 35.267 -6.203 -2.841 3.247 C12 686 34 686 C13 C29 C 0 1 N N N 20.157 19.535 33.934 -6.109 -3.569 4.563 C13 686 35 686 O2 O2 O 0 1 N N N 20.789 20.056 33.035 -6.440 -4.728 4.638 O2 686 36 686 O1 O3 O 0 1 N N N 19.661 18.332 33.715 -5.657 -2.928 5.653 O1 686 37 686 N1 N5 N 0 1 N N N 18.556 19.906 35.703 -6.721 -3.751 2.222 N1 686 38 686 C14 C30 C 0 1 N N N 17.866 20.655 36.570 -5.879 -4.571 1.562 C14 686 39 686 O7 O4 O 0 1 N N N 18.316 21.692 37.077 -4.690 -4.555 1.816 O7 686 40 686 N2 N6 N 0 1 N N N 16.655 20.211 36.895 -6.356 -5.408 0.619 N2 686 41 686 C15 C31 C 0 1 N N S 16.022 20.706 38.082 -5.441 -6.299 -0.099 C15 686 42 686 C19 C32 C 0 1 N N N 16.979 20.518 39.233 -4.834 -5.562 -1.265 C19 686 43 686 O6 O5 O 0 1 N N N 17.859 19.620 39.293 -5.135 -4.411 -1.475 O6 686 44 686 O5 O6 O 0 1 N N N 16.821 21.364 40.225 -3.960 -6.185 -2.071 O5 686 45 686 C16 C33 C 0 1 N N N 14.730 20.012 38.518 -6.212 -7.517 -0.611 C16 686 46 686 C17 C34 C 0 1 N N N 14.930 18.517 38.614 -6.723 -8.334 0.578 C17 686 47 686 C18 C35 C 0 1 N N N 13.781 17.769 39.270 -7.482 -9.534 0.074 C18 686 48 686 O4 O7 O 0 1 N N N 12.896 18.286 39.984 -8.025 -10.399 0.945 O4 686 49 686 O3 O8 O 0 1 N N N 13.717 16.452 39.056 -7.603 -9.717 -1.114 O3 686 50 686 H2 H2 H 0 1 N N N 31.397 8.188 34.757 3.707 3.497 2.968 H2 686 51 686 H3 H3 H 0 1 N N N 29.401 9.596 34.398 1.264 3.218 2.878 H3 686 52 686 H4 H4 H 0 1 N N N 33.794 11.011 32.642 3.716 4.740 -1.123 H4 686 53 686 H5 H5 H 0 1 N N N 31.808 12.435 32.289 1.271 4.471 -1.210 H5 686 54 686 H6 H6 H 0 1 N N N 27.684 11.153 34.170 -0.310 2.262 2.340 H6 686 55 686 H7 H7 H 0 1 N N N 27.947 10.474 32.528 -0.605 3.947 2.834 H7 686 56 686 H8 H8 H 0 1 N N N 25.902 12.113 33.030 -2.501 2.197 1.201 H8 686 57 686 H9 H9 H 0 1 N N N 26.800 12.207 31.477 -2.704 2.646 2.912 H9 686 58 686 H10 H10 H 0 1 N N N 30.540 13.544 32.503 -0.736 5.689 1.119 H10 686 59 686 H11 H11 H 0 1 N N N 29.668 13.802 34.053 -0.533 5.240 -0.592 H11 686 60 686 H12 H12 H 0 1 N N N 28.533 13.944 31.215 -2.928 5.624 -0.020 H12 686 61 686 H13 H13 H 0 1 N N N 28.622 15.252 32.443 -2.632 3.939 -0.514 H13 686 62 686 H14 H14 H 0 1 N N N 25.298 12.911 34.404 -4.684 6.099 0.873 H14 686 63 686 H15 H15 H 0 1 N N N 23.825 14.266 35.830 -7.133 5.819 0.790 H15 686 64 686 H16 H16 H 0 1 N N N 25.831 17.795 34.444 -6.587 1.738 2.016 H16 686 65 686 H17 H17 H 0 1 N N N 26.224 17.980 36.787 -10.731 1.156 1.280 H17 686 66 686 H18 H18 H 0 1 N N N 25.673 18.344 38.457 -10.971 2.911 1.445 H18 686 67 686 H19 H19 H 0 1 N N N 27.191 15.938 36.318 -10.910 4.359 -0.556 H19 686 68 686 H20 H20 H 0 1 N N N 27.854 13.646 36.985 -11.465 4.511 -2.951 H20 686 69 686 H21 H21 H 0 1 N N N 25.377 13.996 40.478 -11.266 0.260 -3.263 H21 686 70 686 H22 H22 H 0 1 N N N 24.771 16.322 39.840 -10.702 0.111 -0.871 H22 686 71 686 H23 H23 H 0 1 N N N 22.228 17.913 37.870 -8.427 0.538 0.117 H23 686 72 686 H24 H24 H 0 1 N N N 23.533 18.403 39.003 -7.081 1.526 0.734 H24 686 73 686 H25 H25 H 0 1 N N N 24.172 20.145 37.191 -7.754 0.991 3.060 H25 686 74 686 H26 H26 H 0 1 N N N 22.715 20.452 38.195 -9.100 0.003 2.443 H26 686 75 686 H27 H27 H 0 1 N N N 22.715 19.320 35.348 -7.483 -1.467 1.271 H27 686 76 686 H28 H28 H 0 1 N N N 22.353 21.020 35.801 -6.137 -0.479 1.888 H28 686 77 686 H29 H29 H 0 1 N N N 20.524 19.985 37.324 -6.811 -1.014 4.214 H29 686 78 686 H30 H30 H 0 1 N N N 20.751 18.509 36.326 -8.156 -2.003 3.597 H30 686 79 686 H31 H31 H 0 1 N N N 20.063 21.271 35.189 -5.214 -2.490 2.954 H31 686 80 686 H32 H32 H 0 1 N N N 19.891 18.049 32.838 -5.615 -3.437 6.475 H32 686 81 686 H33 H33 H 0 1 N N N 18.107 19.093 35.331 -7.669 -3.764 2.019 H33 686 82 686 H34 H34 H 0 1 N N N 16.191 19.539 36.318 -7.304 -5.421 0.416 H34 686 83 686 H35 H35 H 0 1 N N N 15.816 21.781 37.969 -4.649 -6.627 0.575 H35 686 84 686 H36 H36 H 0 1 N N N 17.446 21.167 40.913 -3.597 -5.671 -2.806 H36 686 85 686 H37 H37 H 0 1 N N N 14.427 20.399 39.502 -7.058 -7.185 -1.213 H37 686 86 686 H38 H38 H 0 1 N N N 13.941 20.224 37.782 -5.553 -8.135 -1.220 H38 686 87 686 H39 H39 H 0 1 N N N 15.061 18.122 37.596 -5.877 -8.666 1.180 H39 686 88 686 H40 H40 H 0 1 N N N 15.842 18.329 39.200 -7.382 -7.716 1.187 H40 686 89 686 H41 H41 H 0 1 N N N 12.289 17.615 40.273 -8.503 -11.153 0.574 H41 686 90 686 N6 N7 N 0 1 N N N ? ? ? 5.255 4.292 0.979 N6 686 91 686 C36 C36 C 0 1 N N N ? ? ? 5.780 4.748 -0.315 C36 686 92 686 C37 C37 C 0 1 N N N ? ? ? 5.911 3.051 1.413 C37 686 93 686 C38 C38 C 0 1 N N N ? ? ? 7.269 5.082 -0.169 C38 686 94 686 C39 C39 C 0 1 N N N ? ? ? 7.404 3.316 1.630 C39 686 95 686 N7 N8 N 0 1 N N N ? ? ? 7.956 3.915 0.405 N7 686 96 686 C41 C41 C 0 1 N N N ? ? ? 9.061 3.408 -0.176 C41 686 97 686 O8 O9 O 0 1 N N N ? ? ? 9.535 3.950 -1.155 O8 686 98 686 C43 C43 C 0 1 Y N N ? ? ? 9.697 2.192 0.378 C43 686 99 686 C35 C42 C 0 1 Y N N ? ? ? 10.194 1.214 -0.481 C35 686 100 686 C40 C40 C 0 1 Y N N ? ? ? 9.803 2.030 1.761 C40 686 101 686 C42 C44 C 0 1 Y N N ? ? ? 10.396 0.899 2.287 C42 686 102 686 C44 C45 C 0 1 Y N N ? ? ? 10.794 0.070 0.043 C44 686 103 686 C45 C46 C 0 1 Y N N ? ? ? 10.892 -0.089 1.440 C45 686 104 686 C46 C47 C 0 1 N N N ? ? ? 11.526 -1.300 2.006 C46 686 105 686 O9 O10 O 0 1 N N N ? ? ? 11.963 -2.158 1.266 O9 686 106 686 O10 O11 O 0 1 N N N ? ? ? 11.620 -1.450 3.341 O10 686 107 686 C47 C48 C 0 1 N N N ? ? ? 11.323 -0.969 -0.860 C47 686 108 686 C48 C60 C 0 1 N N N ? ? ? 12.711 -1.116 -1.072 C48 686 109 686 C49 C49 C 0 1 Y N N ? ? ? 10.427 -1.889 -1.565 C49 686 110 686 C50 C50 C 0 1 Y N N ? ? ? 10.983 -2.865 -2.417 C50 686 111 686 C51 C51 C 0 1 N N N ? ? ? 13.178 -2.126 -1.947 C51 686 112 686 O12 O12 O 0 1 N N N ? ? ? 12.318 -2.950 -2.581 O12 686 113 686 C53 C53 C 0 1 N N N ? ? ? 13.624 -0.264 -0.418 C53 686 114 686 C54 C54 C 0 1 N N N ? ? ? 14.537 -2.266 -2.151 C54 686 115 686 C55 C55 C 0 1 N N N ? ? ? 14.956 -0.411 -0.626 C55 686 116 686 C56 C56 C 0 1 N N N ? ? ? 15.433 -1.414 -1.496 C56 686 117 686 O11 O13 O 0 1 N N N ? ? ? 16.638 -1.539 -1.678 O11 686 118 686 H1 H1 H 0 1 N N N ? ? ? 5.656 3.959 -1.057 H1 686 119 686 H42 H42 H 0 1 N N N ? ? ? 5.238 5.638 -0.635 H42 686 120 686 H43 H43 H 0 1 N N N ? ? ? 5.462 2.710 2.345 H43 686 121 686 H44 H44 H 0 1 N N N ? ? ? 5.785 2.286 0.647 H44 686 122 686 H45 H45 H 0 1 N N N ? ? ? 7.691 5.311 -1.147 H45 686 123 686 H46 H46 H 0 1 N N N ? ? ? 7.388 5.942 0.491 H46 686 124 686 H47 H47 H 0 1 N N N ? ? ? 7.537 4.003 2.465 H47 686 125 686 H48 H48 H 0 1 N N N ? ? ? 7.916 2.377 1.840 H48 686 126 686 H49 H49 H 0 1 N N N ? ? ? 10.116 1.343 -1.551 H49 686 127 686 H50 H50 H 0 1 N N N ? ? ? 9.420 2.792 2.422 H50 686 128 686 H51 H51 H 0 1 N N N ? ? ? 10.475 0.780 3.357 H51 686 129 686 H52 H52 H 0 1 N N N ? ? ? 12.042 -2.258 3.663 H52 686 130 686 H60 H60 H 0 1 N N N ? ? ? 13.263 0.505 0.248 H60 686 131 686 H62 H62 H 0 1 N N N ? ? ? 14.907 -3.033 -2.815 H62 686 132 686 H64 H64 H 0 1 N N N ? ? ? 15.654 0.243 -0.124 H64 686 133 686 C52 C52 C 0 1 Y N N ? ? ? 9.038 -1.806 -1.400 C52 686 134 686 C57 C57 C 0 1 Y N N ? ? ? 10.138 -3.739 -3.086 C57 686 135 686 C58 C58 C 0 1 Y N N ? ? ? 8.767 -3.644 -2.911 C58 686 136 686 C59 C59 C 0 1 Y N N ? ? ? 8.224 -2.674 -2.066 C59 686 137 686 O13 O14 O 0 1 N N N ? ? ? 7.944 -4.499 -3.567 O13 686 138 686 H53 H53 H 0 1 N N N ? ? ? 8.613 -1.059 -0.747 H53 686 139 686 H55 H55 H 0 1 N N N ? ? ? 10.548 -4.492 -3.742 H55 686 140 686 H56 H56 H 0 1 N N N ? ? ? 7.153 -2.611 -1.939 H56 686 141 686 H57 H57 H 0 1 N N N ? ? ? 7.753 -5.313 -3.080 H57 686 142 # 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 686 C27 N4 SING N N 1 686 C27 C28 SING N N 2 686 C25 N4 SING N N 3 686 C25 C26 SING N N 4 686 C32 C33 DOUB Y N 5 686 C32 C29 SING Y N 6 686 N4 C24 SING N N 7 686 C33 C34 SING Y N 8 686 C28 N5 SING N N 9 686 O2 C13 DOUB N N 10 686 N5 C26 SING N N 11 686 N5 C29 SING N N 12 686 C29 C30 DOUB Y N 13 686 C24 N3 DOUB Y N 14 686 C24 C22 SING Y N 15 686 N3 C23 SING Y N 16 686 O1 C13 SING N N 17 686 C34 C31 DOUB Y N 18 686 C13 C12 SING N N 19 686 C30 C31 SING Y N 20 686 C22 C21 DOUB Y N 21 686 C23 C20 DOUB Y N 22 686 C21 C20 SING Y N 23 686 C20 C SING N N 24 686 C12 N1 SING N N 25 686 C12 C11 SING N N 26 686 N1 C14 SING N N 27 686 O C DOUB N N 28 686 C N SING N N 29 686 C10 C11 SING N N 30 686 C10 C9 SING N N 31 686 C14 N2 SING N N 32 686 C14 O7 DOUB N N 33 686 N2 C15 SING N N 34 686 N C1 SING N N 35 686 N C8 SING N N 36 686 C7 C6 DOUB Y N 37 686 C7 C2 SING Y N 38 686 C9 C8 SING N N 39 686 C6 C5 SING Y N 40 686 C1 C2 SING N N 41 686 C2 C3 DOUB Y N 42 686 C15 C16 SING N N 43 686 C15 C19 SING N N 44 686 C16 C17 SING N N 45 686 C17 C18 SING N N 46 686 C5 BR SING N N 47 686 C5 C4 DOUB Y N 48 686 O3 C18 DOUB N N 49 686 C3 C4 SING Y N 50 686 C19 O6 DOUB N N 51 686 C19 O5 SING N N 52 686 C18 O4 SING N N 53 686 C31 H2 SING N N 54 686 C30 H3 SING N N 55 686 C33 H4 SING N N 56 686 C32 H5 SING N N 57 686 C26 H6 SING N N 58 686 C26 H7 SING N N 59 686 C25 H8 SING N N 60 686 C25 H9 SING N N 61 686 C28 H10 SING N N 62 686 C28 H11 SING N N 63 686 C27 H12 SING N N 64 686 C27 H13 SING N N 65 686 C22 H14 SING N N 66 686 C21 H15 SING N N 67 686 C23 H16 SING N N 68 686 C1 H17 SING N N 69 686 C1 H18 SING N N 70 686 C7 H19 SING N N 71 686 C6 H20 SING N N 72 686 C4 H21 SING N N 73 686 C3 H22 SING N N 74 686 C8 H23 SING N N 75 686 C8 H24 SING N N 76 686 C9 H25 SING N N 77 686 C9 H26 SING N N 78 686 C10 H27 SING N N 79 686 C10 H28 SING N N 80 686 C11 H29 SING N N 81 686 C11 H30 SING N N 82 686 C12 H31 SING N N 83 686 O1 H32 SING N N 84 686 N1 H33 SING N N 85 686 N2 H34 SING N N 86 686 C15 H35 SING N N 87 686 O5 H36 SING N N 88 686 C16 H37 SING N N 89 686 C16 H38 SING N N 90 686 C17 H39 SING N N 91 686 C17 H40 SING N N 92 686 O4 H41 SING N N 93 686 C34 N6 SING N N 94 686 N6 C36 SING N N 95 686 N6 C37 SING N N 96 686 C36 C38 SING N N 97 686 C37 C39 SING N N 98 686 C39 N7 SING N N 99 686 N7 C38 SING N N 100 686 N7 C41 SING N N 101 686 C41 O8 DOUB N N 102 686 C41 C43 SING N N 103 686 C43 C35 SING Y N 104 686 C43 C40 DOUB Y N 105 686 C40 C42 SING Y N 106 686 C35 C44 DOUB Y N 107 686 C44 C45 SING Y N 108 686 C45 C42 DOUB Y N 109 686 C45 C46 SING N N 110 686 C46 O9 DOUB N N 111 686 C46 O10 SING N N 112 686 C44 C47 SING N N 113 686 C47 C48 DOUB N N 114 686 C47 C49 SING N N 115 686 C49 C50 DOUB Y N 116 686 C48 C51 SING N N 117 686 C51 O12 SING N N 118 686 O12 C50 SING N N 119 686 C48 C53 SING N N 120 686 C51 C54 DOUB N N 121 686 C53 C55 DOUB N N 122 686 C54 C56 SING N N 123 686 C56 C55 SING N N 124 686 C56 O11 DOUB N N 125 686 C36 H1 SING N N 126 686 C36 H42 SING N N 127 686 C37 H43 SING N N 128 686 C37 H44 SING N N 129 686 C38 H45 SING N N 130 686 C38 H46 SING N N 131 686 C39 H47 SING N N 132 686 C39 H48 SING N N 133 686 C35 H49 SING N N 134 686 C40 H50 SING N N 135 686 C42 H51 SING N N 136 686 O10 H52 SING N N 137 686 C53 H60 SING N N 138 686 C54 H62 SING N N 139 686 C55 H64 SING N N 140 686 C49 C52 SING Y N 141 686 C50 C57 SING Y N 142 686 C57 C58 DOUB Y N 143 686 C52 C59 DOUB Y N 144 686 C59 C58 SING Y N 145 686 C58 O13 SING N N 146 686 C52 H53 SING N N 147 686 C57 H55 SING N N 148 686 C59 H56 SING N N 149 686 O13 H57 SING N N 150 # 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 686 SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)NC(C(=O)O)CCCCN(C(=O)c1ccc(nc1)N8CCN(c2ccc(cc2)N7CCN(C(=O)c6cc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)cc6)CC7)CC8)Cc9ccc(Br)cc9)CCC(=O)O" 686 InChI InChI 1.03 ;InChI=1S/C60H59BrN8O14/c61-39-8-4-36(5-9-39)35-69(22-2-1-3-48(58(78)79)63-60(82)64-49(59(80)81)19-21-53(72)73)56(75)38-7-20-52(62-34-38)67-27-23-65(24-28-67)40-10-12-41(13-11-40)66-25-29-68(30-26-66)55(74)37-6-16-44(57(76)77)47(31-37)54-45-17-14-42(70)32-50(45)83-51-33-43(71)15-18-46(51)54/h4-18,20,31-34,48-49,70H,1-3,19,21-30,35H2,(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,63,64,82)/t48-,49-/m0/s1 ; 686 InChIKey InChI 1.03 HNPUHOJFAXMPAU-GTMCEHENSA-N 686 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O" 686 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br)cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O" 686 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=CC(=O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br" 686 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=CC(=O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br" # 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 686 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid" 686 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(2S)-2-[[(2S)-6-[(4-bromophenyl)methyl-[6-[4-[4-[4-[4-carboxy-3-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbonylpiperazin-1-yl]phenyl]piperazin-1-yl]pyridin-3-yl]carbonyl-amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 686 "Create component" 2014-12-02 EBI 686 "Initial release" 2015-10-14 RCSB #