data_NK4 # _chem_comp.id NK4 _chem_comp.name "(5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H67 N5 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-16 _chem_comp.pdbx_modified_date 2019-07-05 _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 797.976 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NK4 _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 6OYH _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 NK4 C10 C1 C 0 1 N N R 293.806 -3.143 222.142 5.887 5.270 0.145 C10 NK4 1 NK4 C13 C2 C 0 1 N N R 295.429 -4.617 221.131 3.797 4.787 -1.008 C13 NK4 2 NK4 C15 C3 C 0 1 N N N 293.978 -1.634 222.403 6.328 6.027 1.399 C15 NK4 3 NK4 C17 C4 C 0 1 N N S 295.096 -1.477 217.447 3.481 0.362 0.929 C17 NK4 4 NK4 C20 C5 C 0 1 N N N 294.233 0.700 217.931 1.685 0.712 2.488 C20 NK4 5 NK4 C21 C6 C 0 1 N N S 294.167 1.305 216.521 1.527 -0.788 2.226 C21 NK4 6 NK4 C22 C7 C 0 1 N N N 292.756 1.046 215.945 0.122 -1.233 2.633 C22 NK4 7 NK4 C24 C8 C 0 1 N N N 290.797 2.475 215.244 -2.316 -1.000 2.139 C24 NK4 8 NK4 C26 C9 C 0 1 N N N 288.926 4.098 214.757 -4.754 -0.767 1.644 C26 NK4 9 NK4 C28 C10 C 0 1 N N N 287.306 5.872 215.600 -7.192 -0.534 1.149 C28 NK4 10 NK4 C02 C11 C 0 1 N N S 296.979 -4.784 217.977 3.323 0.394 -2.095 C02 NK4 11 NK4 C03 C12 C 0 1 N N R 298.491 -4.756 218.227 3.424 -0.994 -2.765 C03 NK4 12 NK4 C05 C13 C 0 1 N N S 296.669 -3.356 217.518 4.632 0.515 -1.283 C05 NK4 13 NK4 C06 C14 C 0 1 N N S 295.296 -2.897 218.025 4.372 1.234 0.042 C06 NK4 14 NK4 C08 C15 C 0 1 N N S 294.596 -3.955 220.108 4.601 3.527 -0.616 C08 NK4 15 NK4 C11 C16 C 0 1 N N S 295.135 -3.858 222.426 4.662 5.960 -0.496 C11 NK4 16 NK4 C19 C17 C 0 1 N N N 293.255 -1.141 219.088 3.041 2.586 1.784 C19 NK4 17 NK4 C23 C18 C 0 1 N N N 292.313 2.269 215.116 -0.911 -0.554 1.731 C23 NK4 18 NK4 C25 C19 C 0 1 N N N 290.459 3.901 214.772 -3.349 -0.321 1.236 C25 NK4 19 NK4 C27 C20 C 0 1 N N N 288.477 4.947 215.965 -5.786 -0.088 0.741 C27 NK4 20 NK4 C29 C21 C 0 1 N N N 286.582 6.283 216.899 -8.224 0.145 0.246 C29 NK4 21 NK4 C30 C22 C 0 1 N N N 286.292 7.793 216.878 -9.630 -0.301 0.654 C30 NK4 22 NK4 C31 C23 C 0 1 N N N 285.046 8.081 217.731 -10.662 0.378 -0.249 C31 NK4 23 NK4 C32 C24 C 0 1 N N N 285.210 9.472 218.359 -12.068 -0.068 0.159 C32 NK4 24 NK4 C33 C25 C 0 1 N N N 284.071 9.742 219.366 -13.100 0.611 -0.743 C33 NK4 25 NK4 C34 C26 C 0 1 N N N 284.194 11.120 220.068 -14.506 0.165 -0.336 C34 NK4 26 NK4 C35 C27 C 0 1 N N N 285.559 11.808 219.829 -15.538 0.844 -1.238 C35 NK4 27 NK4 C36 C28 C 0 1 N N N 285.740 12.994 220.796 -16.944 0.398 -0.831 C36 NK4 28 NK4 C37 C29 C 0 1 N N N 287.237 13.345 220.908 -17.976 1.077 -1.733 C37 NK4 29 NK4 C38 C30 C 0 1 N N N 287.612 13.622 222.376 -19.381 0.632 -1.325 C38 NK4 30 NK4 C39 C31 C 0 1 N N S 295.247 0.741 215.559 2.568 -1.549 3.050 C39 NK4 31 NK4 C40 C32 C 0 1 N N N 296.636 0.972 216.176 2.028 -2.913 3.394 C40 NK4 32 NK4 C44 C33 C 0 1 N N N 295.632 -1.079 213.926 4.622 -2.890 2.560 C44 NK4 33 NK4 C45 C34 C 0 1 N N N 294.937 -1.590 215.914 4.260 -0.834 1.393 C45 NK4 34 NK4 C48 C35 C 0 1 N N R 298.846 -3.316 218.370 4.782 -1.548 -2.279 C48 NK4 35 NK4 C50 C36 C 0 1 N N N 300.477 -3.009 220.087 5.403 -3.841 -2.796 C50 NK4 36 NK4 C53 C37 C 0 1 N N N 298.367 -2.827 220.601 3.873 -3.459 -1.043 C53 NK4 37 NK4 C54 C38 C 0 1 N N N 298.707 -2.574 221.866 3.786 -4.788 -0.821 C54 NK4 38 NK4 C55 C39 C 0 1 N N N 300.007 -2.556 222.169 4.545 -5.672 -1.626 C55 NK4 39 NK4 N16 N1 N 0 1 N N N 292.674 -0.967 222.316 7.562 5.427 1.924 N16 NK4 40 NK4 N18 N2 N 0 1 N N N 293.878 -0.720 217.827 3.025 1.149 2.086 N18 NK4 41 NK4 N43 N3 N 0 1 N N N 295.094 -0.705 215.252 3.810 -1.699 2.298 N43 NK4 42 NK4 N49 N4 N 0 1 N N N 299.261 -3.038 219.755 4.688 -2.990 -2.038 N49 NK4 43 NK4 N51 N5 N 0 1 N N N 300.846 -2.774 221.265 5.336 -5.170 -2.596 N51 NK4 44 NK4 O01 O1 O 0 1 N N N 296.636 -5.725 216.956 3.247 1.423 -3.084 O01 NK4 45 NK4 O04 O2 O 0 1 N N N 299.187 -5.326 217.116 3.417 -0.865 -4.188 O04 NK4 46 NK4 O07 O3 O 0 1 N N N 295.356 -2.929 219.452 3.718 2.479 -0.212 O07 NK4 47 NK4 O09 O4 O 0 1 N N N 293.450 -3.395 220.770 5.425 3.947 0.493 O09 NK4 48 NK4 O12 O5 O 0 1 N N N 294.996 -4.766 223.514 5.069 6.794 -1.582 O12 NK4 49 NK4 O14 O6 O 0 1 N N N 295.053 -5.989 221.251 3.642 4.861 -2.427 O14 NK4 50 NK4 O41 O7 O 0 1 N N N 296.809 1.920 216.980 1.163 -3.056 4.411 O41 NK4 51 NK4 O42 O8 O 0 1 N N N 297.583 0.193 215.878 2.373 -3.879 2.754 O42 NK4 52 NK4 O46 O9 O 0 1 N N N 294.143 -2.425 215.533 5.359 -1.023 0.915 O46 NK4 53 NK4 O47 O10 O 0 1 N N N 297.696 -2.503 218.056 5.044 -0.848 -1.043 O47 NK4 54 NK4 O52 O11 O 0 1 N N N 301.326 -3.214 219.256 6.117 -3.402 -3.678 O52 NK4 55 NK4 O56 O12 O 0 1 N N N 300.366 -2.330 223.301 4.484 -6.874 -1.444 O56 NK4 56 NK4 H101 H1 H 0 0 N N N 293.033 -3.538 222.818 6.707 5.212 -0.570 H101 NK4 57 NK4 H131 H2 H 0 0 N N N 296.495 -4.519 220.879 2.823 4.788 -0.519 H131 NK4 58 NK4 H152 H3 H 0 0 N N N 294.400 -1.482 223.407 6.511 7.072 1.148 H152 NK4 59 NK4 H151 H4 H 0 0 N N N 294.658 -1.208 221.651 5.545 5.966 2.155 H151 NK4 60 NK4 H171 H5 H 0 0 N N N 295.990 -0.875 217.668 2.616 0.028 0.356 H171 NK4 61 NK4 H202 H6 H 0 0 N N N 295.251 0.803 218.335 0.938 1.261 1.915 H202 NK4 62 NK4 H201 H7 H 0 0 N N N 293.522 1.216 218.593 1.544 0.910 3.551 H201 NK4 63 NK4 H211 H8 H 0 0 N N N 294.313 2.392 216.602 1.681 -0.991 1.166 H211 NK4 64 NK4 H222 H9 H 0 0 N N N 292.046 0.884 216.770 0.039 -2.315 2.530 H222 NK4 65 NK4 H221 H10 H 0 0 N N N 292.780 0.154 215.301 -0.062 -0.953 3.671 H221 NK4 66 NK4 H241 H11 H 0 0 N N N 290.492 2.349 216.293 -2.399 -2.082 2.035 H241 NK4 67 NK4 H242 H12 H 0 0 N N N 290.268 1.741 214.618 -2.500 -0.720 3.176 H242 NK4 68 NK4 H261 H13 H 0 0 N N N 288.636 4.610 213.827 -4.837 -1.849 1.540 H261 NK4 69 NK4 H262 H14 H 0 0 N N N 288.434 3.115 214.803 -4.938 -0.487 2.681 H262 NK4 70 NK4 H281 H15 H 0 0 N N N 287.687 6.768 215.088 -7.274 -1.616 1.045 H281 NK4 71 NK4 H282 H16 H 0 0 N N N 286.606 5.341 214.938 -7.376 -0.254 2.186 H282 NK4 72 NK4 H021 H17 H 0 0 N N N 296.448 -4.999 218.916 2.458 0.437 -1.434 H021 NK4 73 NK4 H031 H18 H 0 0 N N N 298.721 -5.297 219.157 2.609 -1.638 -2.435 H031 NK4 74 NK4 H051 H19 H 0 0 N N N 296.677 -3.321 216.419 5.389 1.047 -1.860 H051 NK4 75 NK4 H061 H20 H 0 0 N N N 294.513 -3.567 217.641 5.320 1.418 0.548 H061 NK4 76 NK4 H081 H21 H 0 0 N N N 294.269 -4.703 219.371 5.223 3.200 -1.449 H081 NK4 77 NK4 H111 H22 H 0 0 N N N 295.926 -3.117 222.616 4.117 6.540 0.249 H111 NK4 78 NK4 H191 H23 H 0 0 N N N 292.365 -0.524 219.282 2.380 2.789 0.942 H191 NK4 79 NK4 H192 H24 H 0 0 N N N 292.960 -2.198 219.016 2.700 3.145 2.656 H192 NK4 80 NK4 H193 H25 H 0 0 N N N 293.974 -1.016 219.911 4.056 2.893 1.531 H193 NK4 81 NK4 H231 H26 H 0 0 N N N 292.569 2.104 214.059 -0.828 0.527 1.835 H231 NK4 82 NK4 H232 H27 H 0 0 N N N 292.834 3.165 215.484 -0.727 -0.835 0.694 H232 NK4 83 NK4 H251 H28 H 0 0 N N N 290.857 4.054 213.758 -3.266 0.761 1.340 H251 NK4 84 NK4 H252 H29 H 0 0 N N N 290.914 4.630 215.458 -3.165 -0.602 0.199 H252 NK4 85 NK4 H271 H30 H 0 0 N N N 288.162 4.275 216.777 -5.704 0.994 0.845 H271 NK4 86 NK4 H272 H31 H 0 0 N N N 289.324 5.560 216.305 -5.603 -0.369 -0.296 H272 NK4 87 NK4 H292 H32 H 0 0 N N N 285.634 5.730 216.980 -8.142 1.227 0.350 H292 NK4 88 NK4 H291 H33 H 0 0 N N N 287.220 6.046 217.763 -8.041 -0.136 -0.791 H291 NK4 89 NK4 H301 H34 H 0 0 N N N 287.154 8.339 217.290 -9.712 -1.383 0.550 H301 NK4 90 NK4 H302 H35 H 0 0 N N N 286.112 8.119 215.843 -9.814 -0.020 1.691 H302 NK4 91 NK4 H312 H36 H 0 0 N N N 284.147 8.062 217.097 -10.580 1.460 -0.145 H312 NK4 92 NK4 H311 H37 H 0 0 N N N 284.953 7.323 218.523 -10.478 0.097 -1.286 H311 NK4 93 NK4 H321 H38 H 0 0 N N N 286.176 9.523 218.882 -12.150 -1.150 0.055 H321 NK4 94 NK4 H322 H39 H 0 0 N N N 285.182 10.234 217.566 -12.252 0.213 1.196 H322 NK4 95 NK4 H331 H40 H 0 0 N N N 283.112 9.707 218.828 -13.018 1.693 -0.640 H331 NK4 96 NK4 H332 H41 H 0 0 N N N 284.089 8.955 220.134 -12.916 0.331 -1.781 H332 NK4 97 NK4 H341 H42 H 0 0 N N N 283.400 11.778 219.687 -14.588 -0.917 -0.439 H341 NK4 98 NK4 H342 H43 H 0 0 N N N 284.061 10.974 221.150 -14.689 0.446 0.701 H342 NK4 99 NK4 H351 H44 H 0 0 N N N 286.366 11.079 219.994 -15.455 1.926 -1.134 H351 NK4 100 NK4 H352 H45 H 0 0 N N N 285.603 12.175 218.793 -15.354 0.564 -2.275 H352 NK4 101 NK4 H361 H46 H 0 0 N N N 285.187 13.865 220.415 -17.026 -0.683 -0.934 H361 NK4 102 NK4 H362 H47 H 0 0 N N N 285.353 12.720 221.788 -17.127 0.679 0.207 H362 NK4 103 NK4 H371 H48 H 0 0 N N N 287.836 12.502 220.533 -17.893 2.159 -1.629 H371 NK4 104 NK4 H372 H49 H 0 0 N N N 287.446 14.241 220.305 -17.792 0.797 -2.770 H372 NK4 105 NK4 H383 H50 H 0 0 N N N 288.682 13.871 222.441 -19.464 -0.450 -1.429 H383 NK4 106 NK4 H381 H51 H 0 0 N N N 287.016 14.466 222.754 -19.565 0.912 -0.288 H381 NK4 107 NK4 H382 H52 H 0 0 N N N 287.406 12.727 222.982 -20.117 1.115 -1.968 H382 NK4 108 NK4 H391 H53 H 0 0 N N N 295.192 1.309 214.619 2.770 -1.000 3.970 H391 NK4 109 NK4 H443 H54 H 0 0 N N N 295.488 -2.157 213.762 4.317 -3.693 1.888 H443 NK4 110 NK4 H441 H55 H 0 0 N N N 295.103 -0.515 213.143 5.674 -2.657 2.392 H441 NK4 111 NK4 H442 H56 H 0 0 N N N 296.706 -0.842 213.886 4.480 -3.207 3.593 H442 NK4 112 NK4 H481 H57 H 0 0 N N N 299.672 -3.077 217.684 5.562 -1.336 -3.010 H481 NK4 113 NK4 H531 H58 H 0 0 N N N 297.327 -2.849 220.311 3.302 -2.770 -0.440 H531 NK4 114 NK4 H541 H59 H 0 0 N N N 297.956 -2.390 222.620 3.148 -5.172 -0.039 H541 NK4 115 NK4 H161 H60 H 0 0 N N N 292.788 0.012 222.486 7.875 5.910 2.754 H161 NK4 116 NK4 H1 H61 H 0 1 N N N 292.290 -1.105 221.403 7.438 4.442 2.105 H1 NK4 117 NK4 H511 H64 H 0 0 N N N 301.822 -2.761 221.483 5.858 -5.769 -3.151 H511 NK4 118 NK4 H011 H65 H 0 0 N N N 296.834 -6.604 217.256 2.474 1.359 -3.661 H011 NK4 119 NK4 H041 H66 H 0 0 N N N 300.122 -5.303 217.282 3.478 -1.707 -4.660 H041 NK4 120 NK4 H121 H67 H 0 0 N N N 294.814 -4.281 224.310 4.339 7.252 -2.021 H121 NK4 121 NK4 H141 H68 H 0 0 N N N 295.592 -6.409 221.911 3.107 4.148 -2.802 H141 NK4 122 NK4 H3 H69 H 0 1 N N N 297.710 1.921 217.280 0.844 -3.951 4.593 H3 NK4 123 # # 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 NK4 C44 N43 SING N N 1 NK4 C26 C25 SING N N 2 NK4 C26 C27 SING N N 3 NK4 C25 C24 SING N N 4 NK4 C23 C24 SING N N 5 NK4 C23 C22 SING N N 6 NK4 N43 C39 SING N N 7 NK4 N43 C45 SING N N 8 NK4 O46 C45 DOUB N N 9 NK4 C39 C40 SING N N 10 NK4 C39 C21 SING N N 11 NK4 C28 C27 SING N N 12 NK4 C28 C29 SING N N 13 NK4 O42 C40 DOUB N N 14 NK4 C45 C17 SING N N 15 NK4 C22 C21 SING N N 16 NK4 C40 O41 SING N N 17 NK4 C21 C20 SING N N 18 NK4 C30 C29 SING N N 19 NK4 C30 C31 SING N N 20 NK4 O01 C02 SING N N 21 NK4 O04 C03 SING N N 22 NK4 C17 N18 SING N N 23 NK4 C17 C06 SING N N 24 NK4 C05 C02 SING N N 25 NK4 C05 C06 SING N N 26 NK4 C05 O47 SING N N 27 NK4 C31 C32 SING N N 28 NK4 N18 C20 SING N N 29 NK4 N18 C19 SING N N 30 NK4 C02 C03 SING N N 31 NK4 C06 O07 SING N N 32 NK4 O47 C48 SING N N 33 NK4 C03 C48 SING N N 34 NK4 C32 C33 SING N N 35 NK4 C48 N49 SING N N 36 NK4 O52 C50 DOUB N N 37 NK4 C33 C34 SING N N 38 NK4 O07 C08 SING N N 39 NK4 N49 C50 SING N N 40 NK4 N49 C53 SING N N 41 NK4 C35 C34 SING N N 42 NK4 C35 C36 SING N N 43 NK4 C50 N51 SING N N 44 NK4 C08 O09 SING N N 45 NK4 C08 C13 SING N N 46 NK4 C53 C54 DOUB N N 47 NK4 O09 C10 SING N N 48 NK4 C36 C37 SING N N 49 NK4 C37 C38 SING N N 50 NK4 C13 O14 SING N N 51 NK4 C13 C11 SING N N 52 NK4 N51 C55 SING N N 53 NK4 C54 C55 SING N N 54 NK4 C10 C15 SING N N 55 NK4 C10 C11 SING N N 56 NK4 C55 O56 DOUB N N 57 NK4 N16 C15 SING N N 58 NK4 C11 O12 SING N N 59 NK4 C10 H101 SING N N 60 NK4 C13 H131 SING N N 61 NK4 C15 H152 SING N N 62 NK4 C15 H151 SING N N 63 NK4 C17 H171 SING N N 64 NK4 C20 H202 SING N N 65 NK4 C20 H201 SING N N 66 NK4 C21 H211 SING N N 67 NK4 C22 H222 SING N N 68 NK4 C22 H221 SING N N 69 NK4 C24 H241 SING N N 70 NK4 C24 H242 SING N N 71 NK4 C26 H261 SING N N 72 NK4 C26 H262 SING N N 73 NK4 C28 H281 SING N N 74 NK4 C28 H282 SING N N 75 NK4 C02 H021 SING N N 76 NK4 C03 H031 SING N N 77 NK4 C05 H051 SING N N 78 NK4 C06 H061 SING N N 79 NK4 C08 H081 SING N N 80 NK4 C11 H111 SING N N 81 NK4 C19 H191 SING N N 82 NK4 C19 H192 SING N N 83 NK4 C19 H193 SING N N 84 NK4 C23 H231 SING N N 85 NK4 C23 H232 SING N N 86 NK4 C25 H251 SING N N 87 NK4 C25 H252 SING N N 88 NK4 C27 H271 SING N N 89 NK4 C27 H272 SING N N 90 NK4 C29 H292 SING N N 91 NK4 C29 H291 SING N N 92 NK4 C30 H301 SING N N 93 NK4 C30 H302 SING N N 94 NK4 C31 H312 SING N N 95 NK4 C31 H311 SING N N 96 NK4 C32 H321 SING N N 97 NK4 C32 H322 SING N N 98 NK4 C33 H331 SING N N 99 NK4 C33 H332 SING N N 100 NK4 C34 H341 SING N N 101 NK4 C34 H342 SING N N 102 NK4 C35 H351 SING N N 103 NK4 C35 H352 SING N N 104 NK4 C36 H361 SING N N 105 NK4 C36 H362 SING N N 106 NK4 C37 H371 SING N N 107 NK4 C37 H372 SING N N 108 NK4 C38 H383 SING N N 109 NK4 C38 H381 SING N N 110 NK4 C38 H382 SING N N 111 NK4 C39 H391 SING N N 112 NK4 C44 H443 SING N N 113 NK4 C44 H441 SING N N 114 NK4 C44 H442 SING N N 115 NK4 C48 H481 SING N N 116 NK4 C53 H531 SING N N 117 NK4 C54 H541 SING N N 118 NK4 N16 H161 SING N N 119 NK4 N16 H1 SING N N 120 NK4 N51 H511 SING N N 121 NK4 O01 H011 SING N N 122 NK4 O04 H041 SING N N 123 NK4 O12 H121 SING N N 124 NK4 O14 H141 SING N N 125 NK4 O41 H3 SING N N 126 # # 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 NK4 SMILES ACDLabs 12.01 "C1(CN)C(C(O)C(O1)OC(C2N(CC(CCCCCCCCCCCCCCCCC)C(C(O)=O)N(C)C2=O)C)C4C(C(C(N3C(NC(C=C3)=O)=O)O4)O)O)O" NK4 InChI InChI 1.03 "InChI=1S/C39H67N5O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23-42(2)28(35(50)43(3)27(24)37(51)52)33(56-38-32(49)29(46)25(22-40)54-38)34-30(47)31(48)36(55-34)44-21-20-26(45)41-39(44)53/h20-21,24-25,27-34,36,38,46-49H,4-19,22-23,40H2,1-3H3,(H,51,52)(H,41,45,53)/t24-,25+,27-,28-,29+,30-,31+,32+,33-,34-,36+,38-/m0/s1" NK4 InChIKey InChI 1.03 GERCPLXZNIROKC-PUWYXTMPSA-N NK4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCC[C@H]1CN(C)[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)N(C)[C@@H]1C(O)=O" NK4 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCC[CH]1CN(C)[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)N(C)[CH]1C(O)=O" NK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCC[C@H]1CN([C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)O)C" NK4 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC1CN(C(C(=O)N(C1C(=O)O)C)C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)O)C" # # 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 NK4 "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine" NK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},5~{S},6~{S})-2-[(~{S})-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-6-heptadecyl-1,4-dimethyl-3-oxidanylidene-1,4-diazepane-5-carboxylic 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 NK4 "Create component" 2019-05-16 RCSB NK4 "Initial release" 2019-07-10 RCSB ##