data_57M # _chem_comp.id 57M _chem_comp.name "Muraymycin D2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C37 H61 N11 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]am ino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 915.944 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57M _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 5CKR _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 57M C10 C1 C 0 1 N N N 107.988 223.718 142.779 0.846 1.500 0.438 C10 57M 1 57M N12 N1 N 0 1 N N N 106.474 221.725 143.547 3.285 1.416 0.649 N12 57M 2 57M C13 C2 C 0 1 N N S 105.608 220.668 143.080 4.439 1.181 1.527 C13 57M 3 57M C21 C3 C 0 1 N N R 106.464 218.098 146.998 7.587 2.766 -1.760 C21 57M 4 57M C22 C4 C 0 1 N N S 107.908 218.161 146.821 9.102 3.032 -1.587 C22 57M 5 57M C01 C5 C 0 1 N N N 106.437 230.472 138.032 -2.880 2.935 -2.649 C01 57M 6 57M C02 C6 C 0 1 N N N 107.472 229.345 138.046 -2.973 3.611 -1.279 C02 57M 7 57M C03 C7 C 0 1 N N N 107.522 228.604 136.701 -3.085 5.125 -1.464 C03 57M 8 57M C04 C8 C 0 1 N N N 107.425 228.443 139.320 -4.208 3.095 -0.539 C04 57M 9 57M C05 C9 C 0 1 N N S 106.840 227.054 139.160 -4.017 1.615 -0.197 C05 57M 10 57M C06 C10 C 0 1 N N N 106.647 226.273 140.464 -2.858 1.465 0.754 C06 57M 11 57M O07 O1 O 0 1 N N N 105.524 225.901 140.759 -3.063 1.255 1.931 O07 57M 12 57M N08 N2 N 0 1 N N N 107.727 225.914 141.355 -1.594 1.565 0.298 N08 57M 13 57M C09 C11 C 0 1 N N N 107.357 225.144 142.563 -0.467 1.323 1.202 C09 57M 14 57M C11 C12 C 0 1 N N N 107.163 222.416 142.458 2.023 1.247 1.383 C11 57M 15 57M C14 C13 C 0 1 N N S 104.912 219.997 144.283 5.626 0.697 0.690 C14 57M 16 57M O15 O2 O 0 1 N N N 105.891 219.311 145.078 5.952 1.686 -0.290 O15 57M 17 57M C16 C14 C 0 1 N N S 105.968 219.379 146.470 7.323 1.676 -0.691 C16 57M 18 57M O17 O3 O 0 1 N N N 107.011 220.365 146.862 8.177 2.066 0.406 O17 57M 19 57M C18 C15 C 0 1 N N R 108.260 219.564 147.070 9.415 2.522 -0.167 C18 57M 20 57M C19 C16 C 0 1 N N N 109.295 220.019 146.102 9.993 3.658 0.679 C19 57M 21 57M N20 N3 N 0 1 N N N 110.659 220.053 146.559 10.398 3.135 1.991 N20 57M 22 57M O23 O4 O 0 1 N N N 108.544 217.305 147.793 9.853 2.300 -2.558 O23 57M 23 57M O24 O5 O 0 1 N N N 106.175 217.986 148.416 7.302 2.274 -3.071 O24 57M 24 57M C25 C17 C 0 1 N N S 103.812 219.055 143.862 5.256 -0.612 -0.010 C25 57M 25 57M O26 O6 O 0 1 N N N 104.148 218.235 142.656 6.411 -1.173 -0.671 O26 57M 26 57M C27 C18 C 0 1 N N R 103.769 216.817 142.974 6.105 -2.572 -0.851 C27 57M 27 57M N28 N4 N 0 1 N N N 104.888 215.957 143.187 7.335 -3.342 -1.049 N28 57M 28 57M C29 C19 C 0 1 N N N 104.956 214.706 142.599 8.332 -3.249 -0.151 C29 57M 29 57M N30 N5 N 0 1 N N N 106.063 213.902 142.812 9.473 -3.945 -0.309 N30 57M 30 57M C31 C20 C 0 1 N N N 107.094 214.310 143.593 9.635 -4.752 -1.377 C31 57M 31 57M O32 O7 O 0 1 N N N 108.059 213.586 143.779 10.667 -5.383 -1.520 O32 57M 32 57M O33 O8 O 0 1 N N N 104.051 214.288 141.887 8.201 -2.524 0.817 O33 57M 33 57M C34 C21 C 0 1 N N N 105.935 216.350 143.976 7.457 -4.155 -2.144 C34 57M 34 57M C35 C22 C 0 1 N N N 107.044 215.552 144.181 8.593 -4.860 -2.330 C35 57M 35 57M C36 C23 C 0 1 N N S 103.504 218.064 144.911 4.839 -1.677 1.028 C36 57M 36 57M C37 C24 C 0 1 N N R 102.919 216.953 144.161 5.410 -2.997 0.462 C37 57M 37 57M O38 O9 O 0 1 N N N 101.599 217.349 143.711 4.357 -3.924 0.194 O38 57M 38 57M O39 O10 O 0 1 N N N 102.587 218.573 145.920 3.415 -1.750 1.127 O39 57M 39 57M C40 C25 C 0 1 N N N 104.628 221.176 142.032 4.808 2.464 2.227 C40 57M 40 57M O41 O11 O 0 1 N N N 104.106 222.333 142.101 5.841 2.487 3.084 O41 57M 41 57M O42 O12 O 0 1 N N N 104.324 220.438 141.047 4.174 3.470 2.016 O42 57M 42 57M N43 N6 N 0 1 N N N 105.554 227.184 138.541 -5.235 1.098 0.431 N43 57M 43 57M C44 C26 C 0 1 N N N 104.963 226.002 137.917 -6.224 0.591 -0.331 C44 57M 44 57M O45 O13 O 0 1 N N N 105.570 224.945 137.949 -6.142 0.638 -1.541 O45 57M 45 57M C46 C27 C 0 1 N N S 103.630 226.085 137.251 -7.432 -0.034 0.318 C46 57M 46 57M N47 N7 N 0 1 N N N 103.838 226.394 135.918 -8.454 -0.292 -0.699 N47 57M 47 57M C48 C28 C 0 1 N N N 103.401 227.681 135.412 -9.753 -0.363 -0.345 C48 57M 48 57M O49 O14 O 0 1 N N N 102.865 228.462 136.175 -10.076 -0.212 0.817 O49 57M 49 57M N50 N8 N 0 1 N N N 103.596 228.040 134.023 -10.694 -0.600 -1.281 N50 57M 50 57M C51 C29 C 0 1 N N S 103.130 229.323 133.616 -12.106 -0.677 -0.897 C51 57M 51 57M C52 C30 C 0 1 N N N 104.288 230.319 133.679 -12.702 0.732 -0.865 C52 57M 52 57M C53 C31 C 0 1 N N N 104.428 231.019 135.045 -11.942 1.585 0.153 C53 57M 53 57M C54 C32 C 0 1 N N N 105.627 229.763 133.184 -12.585 1.367 -2.252 C54 57M 54 57M C55 C33 C 0 1 N N N 102.509 229.211 132.241 -12.854 -1.516 -1.899 C55 57M 55 57M O56 O15 O 0 1 N N N 103.077 228.500 131.360 -12.269 -2.002 -2.838 O56 57M 56 57M O57 O16 O 0 1 N N N 101.414 229.809 131.977 -14.172 -1.726 -1.749 O57 57M 57 57M C58 C34 C 0 1 N N S 102.924 224.643 137.305 -7.028 -1.352 0.982 C58 57M 58 57M N59 N9 N 0 1 N N N 102.975 224.155 138.577 -5.982 -1.107 1.986 N59 57M 59 57M C60 C35 C 0 1 N N N 101.905 223.101 138.903 -5.751 -2.063 2.946 C60 57M 60 57M N61 N10 N 0 1 N N N 100.913 222.754 137.777 -6.565 -3.046 3.152 N61 57M 61 57M N62 N11 N 0 1 N N N 101.834 222.526 140.079 -4.614 -1.971 3.714 N62 57M 62 57M C63 C36 C 0 1 N N N 101.587 224.722 136.595 -8.234 -1.959 1.714 C63 57M 63 57M C64 C37 C 0 1 N N N 101.115 223.508 136.448 -7.788 -3.258 2.388 C64 57M 64 57M H1 H1 H 0 1 N N N 108.270 223.657 143.840 0.885 0.790 -0.388 H1 57M 65 57M H2 H2 H 0 1 N N N 108.894 223.678 142.156 0.906 2.515 0.047 H2 57M 66 57M H3 H3 H 0 1 N N N 107.159 221.330 144.159 3.317 0.814 -0.160 H3 57M 67 57M H5 H5 H 0 1 N N N 106.231 219.900 142.599 4.184 0.423 2.267 H5 57M 68 57M H6 H6 H 0 1 N N N 106.035 217.253 146.439 7.008 3.665 -1.550 H6 57M 69 57M H7 H7 H 0 1 N N N 108.188 217.869 145.798 9.314 4.099 -1.664 H7 57M 70 57M H8 H8 H 0 1 N N N 106.431 230.977 139.009 -2.861 1.853 -2.520 H8 57M 71 57M H9 H9 H 0 1 N N N 106.695 231.197 137.246 -3.745 3.214 -3.251 H9 57M 72 57M H10 H10 H 0 1 N N N 105.441 230.052 137.830 -1.968 3.257 -3.152 H10 57M 73 57M H11 H11 H 0 1 N N N 108.442 229.860 138.114 -2.079 3.381 -0.699 H11 57M 74 57M H12 H12 H 0 1 N N N 108.275 227.804 136.750 -3.979 5.356 -2.044 H12 57M 75 57M H13 H13 H 0 1 N N N 106.536 228.166 136.487 -3.151 5.607 -0.488 H13 57M 76 57M H14 H14 H 0 1 N N N 107.791 229.311 135.903 -2.205 5.493 -1.992 H14 57M 77 57M H15 H15 H 0 1 N N N 108.457 228.328 139.683 -4.346 3.665 0.380 H15 57M 78 57M H16 H16 H 0 1 N N N 106.826 228.970 140.077 -5.087 3.210 -1.173 H16 57M 79 57M H17 H17 H 0 1 N N N 107.505 226.471 138.506 -3.813 1.055 -1.110 H17 57M 80 57M H18 H18 H 0 1 N N N 108.674 226.172 141.165 -1.431 1.797 -0.630 H18 57M 81 57M H19 H19 H 0 1 N N N 107.636 225.756 143.434 -0.527 0.307 1.593 H19 57M 82 57M H20 H20 H 0 1 N N N 106.265 225.014 142.541 -0.506 2.033 2.028 H20 57M 83 57M H21 H21 H 0 1 N N N 106.398 222.694 141.718 1.985 1.957 2.209 H21 57M 84 57M H22 H22 H 0 1 N N N 107.862 221.694 142.010 1.964 0.231 1.773 H22 57M 85 57M H23 H23 H 0 1 N N N 104.459 220.795 144.889 6.485 0.532 1.339 H23 57M 86 57M H24 H24 H 0 1 N N N 105.000 219.640 146.923 7.606 0.692 -1.066 H24 57M 87 57M H25 H25 H 0 1 N N N 108.622 219.692 148.101 10.125 1.696 -0.218 H25 57M 88 57M H26 H26 H 0 1 N N N 109.027 221.038 145.787 10.860 4.083 0.174 H26 57M 89 57M H27 H27 H 0 1 N N N 109.254 219.344 145.234 9.236 4.431 0.815 H27 57M 90 57M H28 H28 H 0 1 N N N 111.251 220.374 145.820 11.052 2.372 1.889 H28 57M 91 57M H29 H29 H 0 1 N N N 110.734 220.674 147.339 10.784 3.867 2.569 H29 57M 92 57M H31 H31 H 0 1 N N N 109.487 217.343 147.681 9.652 2.541 -3.473 H31 57M 93 57M H32 H32 H 0 1 N N N 106.501 217.155 148.741 6.372 2.050 -3.214 H32 57M 94 57M H33 H33 H 0 1 N N N 102.908 219.644 143.648 4.451 -0.445 -0.726 H33 57M 95 57M H34 H34 H 0 1 N N N 103.161 216.426 142.145 5.433 -2.707 -1.699 H34 57M 96 57M H35 H35 H 0 1 N N N 106.103 213.001 142.381 10.182 -3.866 0.349 H35 57M 97 57M H36 H36 H 0 1 N N N 105.893 217.317 144.455 6.650 -4.228 -2.858 H36 57M 98 57M H37 H37 H 0 1 N N N 107.861 215.899 144.795 8.705 -5.501 -3.192 H37 57M 99 57M H38 H38 H 0 1 N N N 104.438 217.735 145.390 5.278 -1.455 2.001 H38 57M 100 57M H39 H39 H 0 1 N N N 102.893 216.027 144.754 6.133 -3.428 1.154 H39 57M 101 57M H40 H40 H 0 1 N N N 101.024 217.445 144.461 4.653 -4.747 -0.218 H40 57M 102 57M H41 H41 H 0 1 N N N 102.423 217.898 146.568 3.098 -2.404 1.765 H41 57M 103 57M H42 H42 H 0 1 N N N 103.534 222.468 141.354 6.040 3.333 3.509 H42 57M 104 57M H43 H43 H 0 1 N N N 105.073 228.061 138.536 -5.330 1.120 1.396 H43 57M 105 57M H44 H44 H 0 1 N N N 102.988 226.821 137.757 -7.831 0.644 1.071 H44 57M 106 57M H45 H45 H 0 1 N N N 104.285 225.737 135.311 -8.197 -0.413 -1.626 H45 57M 107 57M H46 H46 H 0 1 N N N 104.038 227.416 133.379 -10.436 -0.721 -2.208 H46 57M 108 57M H47 H47 H 0 1 N N N 102.352 229.665 134.315 -12.189 -1.129 0.091 H47 57M 109 57M H48 H48 H 0 1 N N N 104.025 231.118 132.970 -13.753 0.675 -0.579 H48 57M 110 57M H49 H49 H 0 1 N N N 103.447 231.403 135.363 -12.026 1.132 1.141 H49 57M 111 57M H50 H50 H 0 1 N N N 104.799 230.299 135.789 -10.892 1.642 -0.133 H50 57M 112 57M H51 H51 H 0 1 N N N 105.138 231.855 134.957 -12.367 2.588 0.176 H51 57M 113 57M H52 H52 H 0 1 N N N 106.400 230.542 133.264 -13.126 0.760 -2.977 H52 57M 114 57M H53 H53 H 0 1 N N N 105.914 228.897 133.799 -13.010 2.371 -2.229 H53 57M 115 57M H54 H54 H 0 1 N N N 105.528 229.451 132.134 -11.534 1.424 -2.537 H54 57M 116 57M H55 H55 H 0 1 N N N 101.158 229.621 131.082 -14.608 -2.271 -2.418 H55 57M 117 57M H56 H56 H 0 1 N N N 103.556 223.997 136.678 -6.662 -2.050 0.228 H56 57M 118 57M H57 H57 H 0 1 N N N 103.655 224.459 139.245 -5.465 -0.286 1.971 H57 57M 119 57M H58 H58 H 0 1 N N N 101.124 221.845 140.261 -3.991 -1.241 3.573 H58 57M 120 57M H59 H59 H 0 1 N N N 102.490 222.768 140.794 -4.434 -2.637 4.396 H59 57M 121 57M H60 H60 H 0 1 N N N 101.719 225.189 135.608 -8.594 -1.260 2.469 H60 57M 122 57M H61 H61 H 0 1 N N N 100.885 225.322 137.193 -9.030 -2.168 1.000 H61 57M 123 57M H62 H62 H 0 1 N N N 100.144 223.573 135.935 -7.609 -4.016 1.625 H62 57M 124 57M H63 H63 H 0 1 N N N 101.820 222.935 135.828 -8.575 -3.604 3.059 H63 57M 125 # # 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 57M O56 C55 DOUB N N 1 57M O57 C55 SING N N 2 57M C55 C51 SING N N 3 57M C54 C52 SING N N 4 57M C51 C52 SING N N 5 57M C51 N50 SING N N 6 57M C52 C53 SING N N 7 57M N50 C48 SING N N 8 57M C48 N47 SING N N 9 57M C48 O49 DOUB N N 10 57M N47 C46 SING N N 11 57M C64 C63 SING N N 12 57M C64 N61 SING N N 13 57M C63 C58 SING N N 14 57M C03 C02 SING N N 15 57M C46 C58 SING N N 16 57M C46 C44 SING N N 17 57M C58 N59 SING N N 18 57M N61 C60 DOUB N N 19 57M C44 O45 DOUB N N 20 57M C44 N43 SING N N 21 57M C01 C02 SING N N 22 57M C02 C04 SING N N 23 57M N43 C05 SING N N 24 57M N59 C60 SING N N 25 57M C60 N62 SING N N 26 57M C05 C04 SING N N 27 57M C05 C06 SING N N 28 57M C06 O07 DOUB N N 29 57M C06 N08 SING N N 30 57M O42 C40 DOUB N N 31 57M N08 C09 SING N N 32 57M O33 C29 DOUB N N 33 57M C40 O41 SING N N 34 57M C40 C13 SING N N 35 57M C11 C10 SING N N 36 57M C11 N12 SING N N 37 57M C09 C10 SING N N 38 57M C29 N30 SING N N 39 57M C29 N28 SING N N 40 57M O26 C27 SING N N 41 57M O26 C25 SING N N 42 57M N30 C31 SING N N 43 57M C27 N28 SING N N 44 57M C27 C37 SING N N 45 57M C13 N12 SING N N 46 57M C13 C14 SING N N 47 57M N28 C34 SING N N 48 57M C31 O32 DOUB N N 49 57M C31 C35 SING N N 50 57M O38 C37 SING N N 51 57M C25 C14 SING N N 52 57M C25 C36 SING N N 53 57M C34 C35 DOUB N N 54 57M C37 C36 SING N N 55 57M C14 O15 SING N N 56 57M C36 O39 SING N N 57 57M O15 C16 SING N N 58 57M C19 N20 SING N N 59 57M C19 C18 SING N N 60 57M C16 O17 SING N N 61 57M C16 C21 SING N N 62 57M C22 C21 SING N N 63 57M C22 C18 SING N N 64 57M C22 O23 SING N N 65 57M O17 C18 SING N N 66 57M C21 O24 SING N N 67 57M C10 H1 SING N N 68 57M C10 H2 SING N N 69 57M N12 H3 SING N N 70 57M C13 H5 SING N N 71 57M C21 H6 SING N N 72 57M C22 H7 SING N N 73 57M C01 H8 SING N N 74 57M C01 H9 SING N N 75 57M C01 H10 SING N N 76 57M C02 H11 SING N N 77 57M C03 H12 SING N N 78 57M C03 H13 SING N N 79 57M C03 H14 SING N N 80 57M C04 H15 SING N N 81 57M C04 H16 SING N N 82 57M C05 H17 SING N N 83 57M N08 H18 SING N N 84 57M C09 H19 SING N N 85 57M C09 H20 SING N N 86 57M C11 H21 SING N N 87 57M C11 H22 SING N N 88 57M C14 H23 SING N N 89 57M C16 H24 SING N N 90 57M C18 H25 SING N N 91 57M C19 H26 SING N N 92 57M C19 H27 SING N N 93 57M N20 H28 SING N N 94 57M N20 H29 SING N N 95 57M O23 H31 SING N N 96 57M O24 H32 SING N N 97 57M C25 H33 SING N N 98 57M C27 H34 SING N N 99 57M N30 H35 SING N N 100 57M C34 H36 SING N N 101 57M C35 H37 SING N N 102 57M C36 H38 SING N N 103 57M C37 H39 SING N N 104 57M O38 H40 SING N N 105 57M O39 H41 SING N N 106 57M O41 H42 SING N N 107 57M N43 H43 SING N N 108 57M C46 H44 SING N N 109 57M N47 H45 SING N N 110 57M N50 H46 SING N N 111 57M C51 H47 SING N N 112 57M C52 H48 SING N N 113 57M C53 H49 SING N N 114 57M C53 H50 SING N N 115 57M C53 H51 SING N N 116 57M C54 H52 SING N N 117 57M C54 H53 SING N N 118 57M C54 H54 SING N N 119 57M O57 H55 SING N N 120 57M C58 H56 SING N N 121 57M N59 H57 SING N N 122 57M N62 H58 SING N N 123 57M N62 H59 SING N N 124 57M C63 H60 SING N N 125 57M C63 H61 SING N N 126 57M C64 H62 SING N N 127 57M C64 H63 SING N N 128 # # 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 57M SMILES ACDLabs 12.01 "C(CNC(C(CC(C)C)NC(=O)C(C1NC(N)=NCC1)NC(=O)NC(C(C)C)C(=O)O)=O)CNC(C(OC2C(O)C(C(O2)CN)O)C3C(O)C(C(O3)N4C=CC(NC4=O)=O)O)C(O)=O" 57M InChI InChI 1.03 "InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1" 57M InChIKey InChI 1.03 RRTIONDZEJYWBN-VDXVSALRSA-N 57M SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O" 57M SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)[CH]1CCN=C(N)N1)C(=O)NCCCN[CH]([CH](O[CH]2O[CH](CN)[CH](O)[CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)C(O)=O" 57M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C[C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O" 57M SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CC(C(=O)NCCCNC(C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OC3C(C(C(O3)CN)O)O)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O" # # 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 57M "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine" 57M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-1-[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-3-oxidanyl-3-oxidanylidene-propan-2-yl]amino]propylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-[(6S)-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxidanylidene-ethyl]carbamoylamino]-3-methyl-butanoic 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 57M "Create component" 2015-08-07 RCSB 57M "Initial release" 2016-03-02 RCSB 57M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 57M _pdbx_chem_comp_synonyms.name "N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##