data_L0T # _chem_comp.id L0T _chem_comp.name "8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C82 H44 N16 O34 S8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -8 _chem_comp.pdbx_initial_date 2019-07-11 _chem_comp.pdbx_modified_date 2019-09-20 _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 2053.834 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0T _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 6S8Y _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 L0T N3 N1 N 0 1 N N N 5.696 -24.421 25.122 5.696 -24.421 25.122 N3 L0T 1 L0T C4 C1 C 0 1 Y N N 4.618 -24.959 24.503 4.618 -24.959 24.503 C4 L0T 2 L0T C5 C2 C 0 1 Y N N 3.281 -25.045 25.156 3.281 -25.045 25.156 C5 L0T 3 L0T C6 C3 C 0 1 Y N N 2.179 -25.672 24.395 2.179 -25.672 24.395 C6 L0T 4 L0T C9 C4 C 0 1 Y N N 4.762 -25.501 23.234 4.762 -25.501 23.234 C9 L0T 5 L0T C66 C5 C 0 1 Y N N 6.710 -29.009 34.989 6.710 -29.009 34.989 C66 L0T 6 L0T C2 C6 C 0 1 N N N 6.891 -24.510 24.527 6.891 -24.510 24.527 C2 L0T 7 L0T C1 C7 C 0 1 N N N 8.100 -24.290 25.384 8.100 -24.290 25.384 C1 L0T 8 L0T O34 O1 O 0 1 N N N 7.006 -24.774 23.341 7.006 -24.774 23.341 O34 L0T 9 L0T C16 C8 C 0 1 Y N N 0.849 -25.765 25.049 0.849 -25.765 25.049 C16 L0T 10 L0T C17 C9 C 0 1 Y N N 0.714 -25.258 26.341 0.714 -25.258 26.341 C17 L0T 11 L0T C18 C10 C 0 1 Y N N 1.810 -24.683 26.990 1.810 -24.683 26.990 C18 L0T 12 L0T N19 N2 N 0 1 Y N N 3.035 -24.584 26.403 3.035 -24.584 26.403 N19 L0T 13 L0T S20 S1 S 0 1 N N N -0.396 -26.389 24.263 -0.396 -26.389 24.263 S20 L0T 14 L0T O2 O2 O 0 1 N N N -0.369 -25.902 22.860 -0.369 -25.902 22.860 O2 L0T 15 L0T O3 O3 O 0 1 N N N -0.314 -27.869 24.267 -0.314 -27.869 24.267 O3 L0T 16 L0T O5 O4 O -1 1 N N N -1.650 -25.992 24.952 -1.650 -25.992 24.952 O5 L0T 17 L0T C3 C11 C 0 1 N N N 1.663 -24.183 28.398 1.663 -24.183 28.398 C3 L0T 18 L0T O4 O5 O 0 1 N N N 0.590 -23.757 28.789 0.590 -23.757 28.789 O4 L0T 19 L0T N5 N3 N 0 1 N N N 2.746 -24.282 29.169 2.746 -24.282 29.169 N5 L0T 20 L0T C10 C12 C 0 1 Y N N 2.975 -23.617 30.323 2.975 -23.617 30.323 C10 L0T 21 L0T C11 C13 C 0 1 Y N N 4.376 -23.534 30.774 4.376 -23.534 30.774 C11 L0T 22 L0T C12 C14 C 0 1 Y N N 4.693 -22.848 32.034 4.693 -22.848 32.034 C12 L0T 23 L0T C13 C15 C 0 1 Y N N 3.658 -22.336 32.805 3.658 -22.336 32.805 C13 L0T 24 L0T C14 C16 C 0 1 Y N N 2.338 -22.463 32.357 2.338 -22.463 32.357 C14 L0T 25 L0T C15 C17 C 0 1 Y N N 1.990 -23.085 31.149 1.990 -23.085 31.149 C15 L0T 26 L0T C19 C18 C 0 1 Y N N 6.123 -22.790 32.417 6.123 -22.790 32.417 C19 L0T 27 L0T C20 C19 C 0 1 Y N N 7.059 -23.371 31.569 7.059 -23.371 31.569 C20 L0T 28 L0T C21 C20 C 0 1 Y N N 6.654 -23.986 30.387 6.654 -23.986 30.387 C21 L0T 29 L0T N22 N4 N 0 1 Y N N 5.358 -24.054 30.020 5.358 -24.054 30.020 N22 L0T 30 L0T S23 S2 S 0 1 N N N 6.572 -22.038 33.745 6.572 -22.038 33.745 S23 L0T 31 L0T O6 O6 O -1 1 N N N 5.457 -22.089 34.714 5.457 -22.089 34.714 O6 L0T 32 L0T O7 O7 O 0 1 N N N 6.867 -20.631 33.395 6.867 -20.631 33.395 O7 L0T 33 L0T O8 O8 O 0 1 N N N 7.783 -22.676 34.307 7.783 -22.676 34.307 O8 L0T 34 L0T C27 C21 C 0 1 N N N 7.634 -24.684 29.501 7.634 -24.684 29.501 C27 L0T 35 L0T N28 N5 N 0 1 N N N 7.110 -25.531 28.609 7.110 -25.531 28.609 N28 L0T 36 L0T O9 O9 O 0 1 N N N 8.812 -24.514 29.698 8.812 -24.514 29.698 O9 L0T 37 L0T C30 C22 C 0 1 Y N N 7.678 -26.060 27.503 7.678 -26.060 27.503 C30 L0T 38 L0T C31 C23 C 0 1 Y N N 6.817 -26.864 26.592 6.817 -26.864 26.592 C31 L0T 39 L0T C32 C24 C 0 1 Y N N 7.427 -27.468 25.389 7.427 -27.468 25.389 C32 L0T 40 L0T C33 C25 C 0 1 Y N N 8.783 -27.251 25.142 8.783 -27.251 25.142 C33 L0T 41 L0T C34 C26 C 0 1 Y N N 9.555 -26.472 26.016 9.555 -26.472 26.016 C34 L0T 42 L0T C35 C27 C 0 1 Y N N 9.023 -25.899 27.183 9.023 -25.899 27.183 C35 L0T 43 L0T C36 C28 C 0 1 Y N N 6.536 -28.259 24.488 6.536 -28.259 24.488 C36 L0T 44 L0T C37 C29 C 0 1 Y N N 5.199 -28.416 24.883 5.199 -28.416 24.883 C37 L0T 45 L0T C38 C30 C 0 1 Y N N 4.689 -27.789 26.035 4.689 -27.789 26.035 C38 L0T 46 L0T N39 N6 N 0 1 Y N N 5.509 -27.094 26.868 5.509 -27.094 26.868 N39 L0T 47 L0T S40 S3 S 0 1 N N N 7.086 -28.928 23.128 7.086 -28.928 23.128 S40 L0T 48 L0T O10 O10 O 0 1 N N N 7.331 -27.921 22.068 7.331 -27.921 22.068 O10 L0T 49 L0T O11 O11 O 0 1 N N N 6.056 -29.880 22.644 6.056 -29.880 22.644 O11 L0T 50 L0T O12 O12 O -1 1 N N N 8.356 -29.638 23.370 8.356 -29.638 23.370 O12 L0T 51 L0T C45 C31 C 0 1 N N N 3.248 -27.990 26.478 3.248 -27.990 26.478 C45 L0T 52 L0T N46 N7 N 0 1 N N N 2.964 -27.753 27.764 2.964 -27.753 27.764 N46 L0T 53 L0T O13 O13 O 0 1 N N N 2.409 -28.403 25.700 2.409 -28.403 25.700 O13 L0T 54 L0T C7 C32 C 0 1 Y N N 3.681 -26.059 22.554 3.681 -26.059 22.554 C7 L0T 55 L0T C8 C33 C 0 1 Y N N 2.414 -26.170 23.121 2.414 -26.170 23.121 C8 L0T 56 L0T C22 C34 C 0 1 Y N N 1.762 -27.479 28.340 1.762 -27.479 28.340 C22 L0T 57 L0T C23 C35 C 0 1 Y N N 1.780 -27.067 29.763 1.780 -27.067 29.763 C23 L0T 58 L0T C24 C36 C 0 1 Y N N 0.519 -26.772 30.480 0.519 -26.772 30.480 C24 L0T 59 L0T C25 C37 C 0 1 Y N N -0.676 -26.921 29.784 -0.676 -26.921 29.784 C25 L0T 60 L0T C26 C38 C 0 1 Y N N -0.660 -27.328 28.440 -0.660 -27.328 28.440 C26 L0T 61 L0T C28 C39 C 0 1 Y N N 0.518 -27.616 27.726 0.518 -27.616 27.726 C28 L0T 62 L0T C29 C40 C 0 1 Y N N 0.626 -26.356 31.911 0.626 -26.356 31.911 C29 L0T 63 L0T C39 C41 C 0 1 Y N N 1.903 -26.271 32.462 1.903 -26.271 32.462 C39 L0T 64 L0T C40 C42 C 0 1 Y N N 3.031 -26.536 31.681 3.031 -26.536 31.681 C40 L0T 65 L0T N41 N8 N 0 1 Y N N 2.951 -26.954 30.402 2.951 -26.954 30.402 N41 L0T 66 L0T S42 S4 S 0 1 N N N -0.650 -25.987 32.811 -0.650 -25.987 32.811 S42 L0T 67 L0T O14 O14 O 0 1 N N N -1.354 -27.230 33.211 -1.354 -27.230 33.211 O14 L0T 68 L0T O15 O15 O -1 1 N N N -0.196 -25.273 34.021 -0.196 -25.273 34.021 O15 L0T 69 L0T O16 O16 O 0 1 N N N -1.563 -25.116 32.032 -1.563 -25.116 32.032 O16 L0T 70 L0T C47 C43 C 0 1 N N N 4.411 -26.514 32.246 4.411 -26.514 32.246 C47 L0T 71 L0T O17 O17 O 0 1 N N N 4.686 -25.823 33.217 4.686 -25.823 33.217 O17 L0T 72 L0T N49 N9 N 0 1 N N N 5.257 -27.326 31.613 5.257 -27.326 31.613 N49 L0T 73 L0T C50 C44 C 0 1 Y N N 6.609 -27.265 31.621 6.609 -27.265 31.621 C50 L0T 74 L0T C51 C45 C 0 1 Y N N 7.336 -28.058 30.600 7.336 -28.058 30.600 C51 L0T 75 L0T C52 C46 C 0 1 Y N N 8.816 -28.056 30.620 8.816 -28.056 30.620 C52 L0T 76 L0T C53 C47 C 0 1 Y N N 9.474 -27.316 31.598 9.474 -27.316 31.598 C53 L0T 77 L0T C54 C48 C 0 1 Y N N 8.745 -26.599 32.552 8.745 -26.599 32.552 C54 L0T 78 L0T C55 C49 C 0 1 Y N N 7.347 -26.579 32.581 7.347 -26.579 32.581 C55 L0T 79 L0T C56 C50 C 0 1 Y N N 9.512 -28.861 29.579 9.512 -28.861 29.579 C56 L0T 80 L0T C57 C51 C 0 1 Y N N 8.714 -29.532 28.652 8.714 -29.532 28.652 C57 L0T 81 L0T C58 C52 C 0 1 Y N N 7.318 -29.476 28.707 7.318 -29.476 28.707 C58 L0T 82 L0T N59 N10 N 0 1 Y N N 6.667 -28.783 29.676 6.667 -28.783 29.676 N59 L0T 83 L0T S60 S5 S 0 1 N N N 11.114 -28.930 29.475 11.114 -28.930 29.475 S60 L0T 84 L0T O18 O18 O -1 1 N N N 11.671 -29.524 30.707 11.671 -29.524 30.707 O18 L0T 85 L0T O19 O19 O 0 1 N N N 11.655 -27.569 29.283 11.655 -27.569 29.283 O19 L0T 86 L0T O20 O20 O 0 1 N N N 11.453 -29.776 28.312 11.453 -29.776 28.312 O20 L0T 87 L0T C64 C53 C 0 1 N N N 6.475 -30.233 27.720 6.475 -30.233 27.720 C64 L0T 88 L0T N66 N11 N 0 1 N N N 5.283 -30.625 28.173 5.283 -30.625 28.173 N66 L0T 89 L0T C67 C54 C 0 1 Y N N 4.222 -31.452 26.157 4.222 -31.452 26.157 C67 L0T 90 L0T C68 C55 C 0 1 Y N N 4.183 -30.960 27.458 4.183 -30.960 27.458 C68 L0T 91 L0T C69 C56 C 0 1 Y N N 2.870 -30.886 28.145 2.870 -30.886 28.145 C69 L0T 92 L0T C70 C57 C 0 1 Y N N 1.649 -31.301 27.426 1.649 -31.301 27.426 C70 L0T 93 L0T C71 C58 C 0 1 Y N N 1.780 -31.759 26.114 1.780 -31.759 26.114 C71 L0T 94 L0T C72 C59 C 0 1 Y N N 3.040 -31.814 25.501 3.040 -31.814 25.501 C72 L0T 95 L0T C73 C60 C 0 1 Y N N 0.349 -31.166 28.153 0.349 -31.166 28.153 C73 L0T 96 L0T C74 C61 C 0 1 Y N N 0.392 -30.700 29.470 0.392 -30.700 29.470 C74 L0T 97 L0T C75 C62 C 0 1 Y N N 1.602 -30.323 30.064 1.602 -30.323 30.064 C75 L0T 98 L0T N76 N12 N 0 1 Y N N 2.783 -30.439 29.412 2.783 -30.439 29.412 N76 L0T 99 L0T S77 S6 S 0 1 N N N -1.055 -31.563 27.484 -1.055 -31.563 27.484 S77 L0T 100 L0T O21 O21 O 0 1 N N N -1.060 -32.995 27.112 -1.060 -32.995 27.112 O21 L0T 101 L0T O22 O22 O 0 1 N N N -1.296 -30.759 26.266 -1.296 -30.759 26.266 O22 L0T 102 L0T O23 O23 O -1 1 N N N -2.140 -31.348 28.468 -2.140 -31.348 28.468 O23 L0T 103 L0T C41 C63 C 0 1 N N N 1.663 -29.856 31.493 1.663 -29.856 31.493 C41 L0T 104 L0T O24 O24 O 0 1 N N N 0.695 -29.327 32.013 0.695 -29.327 32.013 O24 L0T 105 L0T N50 N13 N 0 1 N N N 2.803 -30.092 32.141 2.803 -30.092 32.141 N50 L0T 106 L0T C59 C64 C 0 1 Y N N 3.256 -29.447 33.242 3.256 -29.447 33.242 C59 L0T 107 L0T C60 C65 C 0 1 Y N N 4.704 -29.534 33.538 4.704 -29.534 33.538 C60 L0T 108 L0T C61 C66 C 0 1 Y N N 5.239 -28.920 34.771 5.239 -28.920 34.771 C61 L0T 109 L0T C62 C67 C 0 1 Y N N 4.356 -28.277 35.634 4.356 -28.277 35.634 C62 L0T 110 L0T C63 C68 C 0 1 Y N N 2.991 -28.218 35.319 2.991 -28.218 35.319 C63 L0T 111 L0T C65 C69 C 0 1 Y N N 2.438 -28.812 34.174 2.438 -28.812 34.174 C65 L0T 112 L0T C77 C70 C 0 1 Y N N 7.474 -29.712 34.054 7.474 -29.712 34.054 C77 L0T 113 L0T C78 C71 C 0 1 Y N N 6.864 -30.255 32.916 6.864 -30.255 32.916 C78 L0T 114 L0T N79 N14 N 0 1 Y N N 5.529 -30.187 32.707 5.529 -30.187 32.707 N79 L0T 115 L0T S80 S7 S 0 1 N N N 7.384 -28.355 36.279 7.384 -28.355 36.279 S80 L0T 116 L0T O25 O25 O 0 1 N N N 7.539 -26.899 36.075 7.539 -26.899 36.075 O25 L0T 117 L0T O26 O26 O 0 1 N N N 8.708 -28.969 36.507 8.708 -28.969 36.507 O26 L0T 118 L0T O27 O27 O -1 1 N N N 6.514 -28.591 37.449 6.514 -28.591 37.449 O27 L0T 119 L0T C84 C72 C 0 1 N N N 7.611 -31.070 31.906 7.611 -31.070 31.906 C84 L0T 120 L0T O28 O28 O 0 1 N N N 8.834 -31.071 31.873 8.834 -31.071 31.873 O28 L0T 121 L0T N86 N15 N 0 1 N N N 6.809 -31.797 31.122 6.809 -31.797 31.122 N86 L0T 122 L0T C87 C73 C 0 1 Y N N 7.120 -32.483 30.002 7.120 -32.483 30.002 C87 L0T 123 L0T C88 C74 C 0 1 Y N N 6.034 -33.244 29.335 6.034 -33.244 29.335 C88 L0T 124 L0T C89 C75 C 0 1 Y N N 6.355 -33.997 28.105 6.355 -33.997 28.105 C89 L0T 125 L0T C90 C76 C 0 1 Y N N 7.663 -33.983 27.621 7.663 -33.983 27.621 C90 L0T 126 L0T C91 C77 C 0 1 Y N N 8.656 -33.263 28.295 8.656 -33.263 28.295 C91 L0T 127 L0T C92 C78 C 0 1 Y N N 8.398 -32.520 29.455 8.398 -32.520 29.455 C92 L0T 128 L0T C93 C79 C 0 1 Y N N 5.242 -34.732 27.445 5.242 -34.732 27.445 C93 L0T 129 L0T C94 C80 C 0 1 Y N N 3.981 -34.666 28.039 3.981 -34.666 28.039 C94 L0T 130 L0T C95 C81 C 0 1 Y N N 3.756 -33.899 29.189 3.756 -33.899 29.189 C95 L0T 131 L0T N96 N16 N 0 1 Y N N 4.762 -33.217 29.798 4.762 -33.217 29.798 N96 L0T 132 L0T S97 S8 S 0 1 N N N 5.477 -35.556 26.088 5.477 -35.556 26.088 S97 L0T 133 L0T O29 O29 O 0 1 N N N 6.005 -34.652 25.042 6.005 -34.652 25.042 O29 L0T 134 L0T O30 O30 O -1 1 N N N 6.437 -36.656 26.337 6.437 -36.656 26.337 O30 L0T 135 L0T O31 O31 O 0 1 N N N 4.195 -36.140 25.635 4.195 -36.140 25.635 O31 L0T 136 L0T C96 C82 C 0 1 N N N 2.386 -33.889 29.820 2.386 -33.889 29.820 C96 L0T 137 L0T O32 O32 O 0 1 N N N 2.207 -33.365 30.910 2.207 -33.365 30.910 O32 L0T 138 L0T O33 O33 O 0 1 N N N 1.353 -34.489 29.226 1.353 -34.489 29.226 O33 L0T 139 L0T O1 O34 O 0 1 N N N 6.896 -30.462 26.591 6.896 -30.462 26.591 O1 L0T 140 L0T H1 H1 H 0 1 N N N 5.600 -23.966 26.007 5.600 -23.966 26.007 H1 L0T 141 L0T H2 H2 H 0 1 N N N 5.734 -25.490 22.763 5.734 -25.490 22.763 H2 L0T 142 L0T H3 H3 H 0 1 N N N 9.008 -24.406 24.774 9.008 -24.406 24.774 H3 L0T 143 L0T H4 H4 H 0 1 N N N 8.070 -23.275 25.807 8.070 -23.275 25.807 H4 L0T 144 L0T H5 H5 H 0 1 N N N 8.110 -25.027 26.201 8.109 -25.027 26.201 H5 L0T 145 L0T H6 H6 H 0 1 N N N -0.241 -25.310 26.842 -0.241 -25.310 26.842 H6 L0T 146 L0T H7 H7 H 0 1 N N N 3.460 -24.911 28.863 3.460 -24.911 28.863 H7 L0T 147 L0T H8 H8 H 0 1 N N N 3.870 -21.844 33.743 3.870 -21.844 33.743 H8 L0T 148 L0T H9 H9 H 0 1 N N N 1.547 -22.061 32.973 1.547 -22.062 32.973 H9 L0T 149 L0T H10 H10 H 0 1 N N N 0.952 -23.151 30.859 0.952 -23.151 30.858 H10 L0T 150 L0T H11 H11 H 0 1 N N N 8.107 -23.345 31.829 8.107 -23.345 31.829 H11 L0T 151 L0T H12 H12 H 0 1 N N N 6.167 -25.812 28.785 6.167 -25.812 28.785 H12 L0T 152 L0T H13 H13 H 0 1 N N N 9.243 -27.688 24.268 9.243 -27.688 24.268 H13 L0T 153 L0T H14 H14 H 0 1 N N N 10.597 -26.307 25.783 10.597 -26.307 25.783 H14 L0T 154 L0T H15 H15 H 0 1 N N N 9.664 -25.328 27.838 9.664 -25.328 27.838 H15 L0T 155 L0T H16 H16 H 0 1 N N N 4.544 -29.034 24.287 4.544 -29.034 24.287 H16 L0T 156 L0T H17 H17 H 0 1 N N N 3.744 -27.781 28.389 3.744 -27.781 28.389 H17 L0T 157 L0T H18 H18 H 0 1 N N N 3.832 -26.420 21.547 3.832 -26.420 21.547 H18 L0T 158 L0T H19 H19 H 0 1 N N N 1.615 -26.643 22.570 1.615 -26.643 22.570 H19 L0T 159 L0T H20 H20 H 0 1 N N N -1.616 -26.724 30.277 -1.616 -26.724 30.277 H20 L0T 160 L0T H21 H21 H 0 1 N N N -1.605 -27.425 27.926 -1.605 -27.425 27.926 H21 L0T 161 L0T H22 H22 H 0 1 N N N 0.458 -27.944 26.699 0.458 -27.944 26.699 H22 L0T 162 L0T H23 H23 H 0 1 N N N 2.022 -25.998 33.500 2.022 -25.998 33.500 H23 L0T 163 L0T H24 H24 H 0 1 N N N 4.848 -28.061 31.073 4.848 -28.061 31.073 H24 L0T 164 L0T H25 H25 H 0 1 N N N 10.554 -27.295 31.620 10.554 -27.295 31.620 H25 L0T 165 L0T H26 H26 H 0 1 N N N 9.285 -26.036 33.299 9.285 -26.036 33.299 H26 L0T 166 L0T H27 H27 H 0 1 N N N 6.836 -26.026 33.355 6.836 -26.026 33.355 H27 L0T 167 L0T H28 H28 H 0 1 N N N 9.187 -30.110 27.872 9.187 -30.110 27.872 H28 L0T 168 L0T H29 H29 H 0 1 N N N 5.190 -30.678 29.167 5.190 -30.678 29.167 H29 L0T 169 L0T H30 H30 H 0 1 N N N 5.170 -31.555 25.650 5.170 -31.555 25.650 H30 L0T 170 L0T H31 H31 H 0 1 N N N 0.904 -32.074 25.567 0.904 -32.074 25.566 H31 L0T 171 L0T H32 H32 H 0 1 N N N 3.101 -32.151 24.477 3.101 -32.151 24.477 H32 L0T 172 L0T H33 H33 H 0 1 N N N -0.523 -30.630 30.039 -0.524 -30.630 30.039 H33 L0T 173 L0T H34 H34 H 0 1 N N N 3.384 -30.820 31.777 3.384 -30.820 31.777 H34 L0T 174 L0T H35 H35 H 0 1 N N N 4.722 -27.825 36.544 4.721 -27.825 36.544 H35 L0T 175 L0T H36 H36 H 0 1 N N N 2.332 -27.689 35.991 2.332 -27.689 35.991 H36 L0T 176 L0T H37 H37 H 0 1 N N N 1.370 -28.777 34.014 1.370 -28.777 34.014 H37 L0T 177 L0T H38 H38 H 0 1 N N N 8.536 -29.837 34.209 8.535 -29.837 34.209 H38 L0T 178 L0T H39 H39 H 0 1 N N N 5.850 -31.838 31.403 5.850 -31.838 31.403 H39 L0T 179 L0T H40 H40 H 0 1 N N N 7.910 -34.530 26.723 7.910 -34.530 26.723 H40 L0T 180 L0T H41 H41 H 0 1 N N N 9.663 -33.281 27.905 9.663 -33.281 27.905 H41 L0T 181 L0T H42 H42 H 0 1 N N N 9.199 -31.971 29.928 9.199 -31.971 29.928 H42 L0T 182 L0T H43 H43 H 0 1 N N N 3.162 -35.218 27.603 3.161 -35.218 27.603 H43 L0T 183 L0T H44 H44 H 0 1 N N N 1.301 -33.479 31.172 1.301 -33.479 31.172 H44 L0T 184 # # 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 L0T O10 S40 DOUB N N 1 L0T C7 C8 DOUB Y N 2 L0T C7 C9 SING Y N 3 L0T O11 S40 DOUB N N 4 L0T O2 S20 DOUB N N 5 L0T C8 C6 SING Y N 6 L0T S40 O12 SING N N 7 L0T S40 C36 SING N N 8 L0T C9 C4 DOUB Y N 9 L0T O34 C2 DOUB N N 10 L0T S20 O3 DOUB N N 11 L0T S20 O5 SING N N 12 L0T S20 C16 SING N N 13 L0T C6 C16 DOUB Y N 14 L0T C6 C5 SING Y N 15 L0T C36 C37 DOUB Y N 16 L0T C36 C32 SING Y N 17 L0T C4 N3 SING N N 18 L0T C4 C5 SING Y N 19 L0T C2 N3 SING N N 20 L0T C2 C1 SING N N 21 L0T C37 C38 SING Y N 22 L0T O29 S97 DOUB N N 23 L0T C16 C17 SING Y N 24 L0T C33 C32 DOUB Y N 25 L0T C33 C34 SING Y N 26 L0T C5 N19 DOUB Y N 27 L0T C32 C31 SING Y N 28 L0T C72 C71 DOUB Y N 29 L0T C72 C67 SING Y N 30 L0T O31 S97 DOUB N N 31 L0T O13 C45 DOUB N N 32 L0T C34 C35 DOUB Y N 33 L0T C38 C45 SING N N 34 L0T C38 N39 DOUB Y N 35 L0T S97 O30 SING N N 36 L0T S97 C93 SING N N 37 L0T C71 C70 SING Y N 38 L0T C67 C68 DOUB Y N 39 L0T O22 S77 DOUB N N 40 L0T C17 C18 DOUB Y N 41 L0T N19 C18 SING Y N 42 L0T C45 N46 SING N N 43 L0T O1 C64 DOUB N N 44 L0T C31 N39 SING Y N 45 L0T C31 C30 DOUB Y N 46 L0T C18 C3 SING N N 47 L0T O21 S77 DOUB N N 48 L0T C35 C30 SING Y N 49 L0T C70 C69 DOUB Y N 50 L0T C70 C73 SING Y N 51 L0T C93 C94 DOUB Y N 52 L0T C93 C89 SING Y N 53 L0T C68 C69 SING Y N 54 L0T C68 N66 SING N N 55 L0T S77 C73 SING N N 56 L0T S77 O23 SING N N 57 L0T C30 N28 SING N N 58 L0T C90 C89 DOUB Y N 59 L0T C90 C91 SING Y N 60 L0T C64 N66 SING N N 61 L0T C64 C58 SING N N 62 L0T C28 C22 DOUB Y N 63 L0T C28 C26 SING Y N 64 L0T N46 C22 SING N N 65 L0T C94 C95 SING Y N 66 L0T C89 C88 SING Y N 67 L0T C69 N76 SING Y N 68 L0T C73 C74 DOUB Y N 69 L0T C91 C92 DOUB Y N 70 L0T O20 S60 DOUB N N 71 L0T C22 C23 SING Y N 72 L0T C3 O4 DOUB N N 73 L0T C3 N5 SING N N 74 L0T C26 C25 DOUB Y N 75 L0T N28 C27 SING N N 76 L0T C57 C58 DOUB Y N 77 L0T C57 C56 SING Y N 78 L0T C58 N59 SING Y N 79 L0T N5 C10 SING N N 80 L0T C95 N96 DOUB Y N 81 L0T C95 C96 SING N N 82 L0T O33 C96 DOUB N N 83 L0T O19 S60 DOUB N N 84 L0T C88 N96 SING Y N 85 L0T C88 C87 DOUB Y N 86 L0T N76 C75 DOUB Y N 87 L0T C92 C87 SING Y N 88 L0T C74 C75 SING Y N 89 L0T S60 C56 SING N N 90 L0T S60 O18 SING N N 91 L0T C27 O9 DOUB N N 92 L0T C27 C21 SING N N 93 L0T C56 C52 DOUB Y N 94 L0T N59 C51 DOUB Y N 95 L0T C23 N41 DOUB Y N 96 L0T C23 C24 SING Y N 97 L0T C25 C24 SING Y N 98 L0T C96 O32 SING N N 99 L0T C87 N86 SING N N 100 L0T N22 C21 DOUB Y N 101 L0T N22 C11 SING Y N 102 L0T C75 C41 SING N N 103 L0T C10 C11 DOUB Y N 104 L0T C10 C15 SING Y N 105 L0T C21 C20 SING Y N 106 L0T N41 C40 SING Y N 107 L0T C24 C29 DOUB Y N 108 L0T C51 C52 SING Y N 109 L0T C51 C50 SING Y N 110 L0T C52 C53 SING Y N 111 L0T C11 C12 SING Y N 112 L0T N86 C84 SING N N 113 L0T C15 C14 DOUB Y N 114 L0T C41 O24 DOUB N N 115 L0T C41 N50 SING N N 116 L0T C20 C19 DOUB Y N 117 L0T C53 C54 DOUB Y N 118 L0T N49 C50 SING N N 119 L0T N49 C47 SING N N 120 L0T C50 C55 DOUB Y N 121 L0T C40 C47 SING N N 122 L0T C40 C39 DOUB Y N 123 L0T O28 C84 DOUB N N 124 L0T C84 C78 SING N N 125 L0T C29 C39 SING Y N 126 L0T C29 S42 SING N N 127 L0T O16 S42 DOUB N N 128 L0T C12 C19 SING Y N 129 L0T C12 C13 DOUB Y N 130 L0T N50 C59 SING N N 131 L0T C47 O17 DOUB N N 132 L0T C14 C13 SING Y N 133 L0T C19 S23 SING N N 134 L0T C54 C55 SING Y N 135 L0T N79 C78 DOUB Y N 136 L0T N79 C60 SING Y N 137 L0T S42 O14 DOUB N N 138 L0T S42 O15 SING N N 139 L0T C78 C77 SING Y N 140 L0T C59 C60 DOUB Y N 141 L0T C59 C65 SING Y N 142 L0T O7 S23 DOUB N N 143 L0T C60 C61 SING Y N 144 L0T S23 O8 DOUB N N 145 L0T S23 O6 SING N N 146 L0T C77 C66 DOUB Y N 147 L0T C65 C63 DOUB Y N 148 L0T C61 C66 SING Y N 149 L0T C61 C62 DOUB Y N 150 L0T C66 S80 SING N N 151 L0T C63 C62 SING Y N 152 L0T O25 S80 DOUB N N 153 L0T S80 O26 DOUB N N 154 L0T S80 O27 SING N N 155 L0T N3 H1 SING N N 156 L0T C9 H2 SING N N 157 L0T C1 H3 SING N N 158 L0T C1 H4 SING N N 159 L0T C1 H5 SING N N 160 L0T C17 H6 SING N N 161 L0T N5 H7 SING N N 162 L0T C13 H8 SING N N 163 L0T C14 H9 SING N N 164 L0T C15 H10 SING N N 165 L0T C20 H11 SING N N 166 L0T N28 H12 SING N N 167 L0T C33 H13 SING N N 168 L0T C34 H14 SING N N 169 L0T C35 H15 SING N N 170 L0T C37 H16 SING N N 171 L0T N46 H17 SING N N 172 L0T C7 H18 SING N N 173 L0T C8 H19 SING N N 174 L0T C25 H20 SING N N 175 L0T C26 H21 SING N N 176 L0T C28 H22 SING N N 177 L0T C39 H23 SING N N 178 L0T N49 H24 SING N N 179 L0T C53 H25 SING N N 180 L0T C54 H26 SING N N 181 L0T C55 H27 SING N N 182 L0T C57 H28 SING N N 183 L0T N66 H29 SING N N 184 L0T C67 H30 SING N N 185 L0T C71 H31 SING N N 186 L0T C72 H32 SING N N 187 L0T C74 H33 SING N N 188 L0T N50 H34 SING N N 189 L0T C62 H35 SING N N 190 L0T C63 H36 SING N N 191 L0T C65 H37 SING N N 192 L0T C77 H38 SING N N 193 L0T N86 H39 SING N N 194 L0T C90 H40 SING N N 195 L0T C91 H41 SING N N 196 L0T C92 H42 SING N N 197 L0T C94 H43 SING N N 198 L0T O32 H44 SING N N 199 # # 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 L0T InChI InChI 1.03 "InChI=1S/C82H52N16O34S8/c1-34(99)83-43-18-2-10-35-59(133(109,110)111)26-51(84-67(35)43)75(100)92-44-19-3-11-36-60(134(112,113)114)27-52(85-68(36)44)76(101)93-45-20-4-12-37-61(135(115,116)117)28-53(86-69(37)45)77(102)94-46-21-5-13-38-62(136(118,119)120)29-54(87-70(38)46)78(103)95-47-22-6-14-39-63(137(121,122)123)30-55(88-71(39)47)79(104)96-48-23-7-15-40-64(138(124,125)126)31-56(89-72(40)48)80(105)97-49-24-8-16-41-65(139(127,128)129)32-57(90-73(41)49)81(106)98-50-25-9-17-42-66(140(130,131)132)33-58(82(107)108)91-74(42)50/h2-33H,1H3,(H,83,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106)(H,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/p-8" L0T InChIKey InChI 1.03 IHZXKZSCEKIUSH-UHFFFAOYSA-F L0T SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O" L0T SMILES CACTVS 3.385 "CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O" L0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc3cccc4c3nc(cc4S(=O)(=O)[O-])C(=O)Nc5cccc6c5nc(cc6S(=O)(=O)[O-])C(=O)Nc7cccc8c7nc(cc8S(=O)(=O)[O-])C(=O)Nc9cccc1c9nc(cc1S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)O" L0T SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc3cccc4c3nc(cc4S(=O)(=O)[O-])C(=O)Nc5cccc6c5nc(cc6S(=O)(=O)[O-])C(=O)Nc7cccc8c7nc(cc8S(=O)(=O)[O-])C(=O)Nc9cccc1c9nc(cc1S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)O" # _pdbx_chem_comp_identifier.comp_id L0T _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 "8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0T "Create component" 2019-07-11 PDBE L0T "Initial release" 2019-09-25 RCSB ##