data_93P # _chem_comp.id 93P _chem_comp.name ;(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H56 N9 O20 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2017-07-21 _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 1071.875 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93P _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 5VD6 _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 93P C1 C1 C 0 1 Y N N 14.430 -2.432 13.178 -11.457 -8.351 2.091 C1 93P 1 93P C3 C2 C 0 1 Y N N 15.817 -0.894 11.944 -13.052 -6.679 1.467 C3 93P 2 93P C4 C3 C 0 1 N N N 16.101 -0.068 10.705 -13.586 -5.274 1.587 C4 93P 3 93P C5 C4 C 0 1 N N N 14.883 0.538 10.030 -12.915 -4.392 0.566 C5 93P 4 93P C6 C5 C 0 1 N N N 14.068 2.137 8.385 -12.585 -2.229 -0.506 C6 93P 5 93P C7 C6 C 0 1 N N N 13.817 3.627 8.521 -13.119 -0.825 -0.385 C7 93P 6 93P C9 C7 C 0 1 N N N 12.939 5.798 10.545 -12.140 2.496 -1.620 C9 93P 7 93P C10 C8 C 0 1 N N N 12.116 6.998 10.182 -10.896 2.458 -0.730 C10 93P 8 93P C15 C9 C 0 1 N N N 15.357 6.332 10.519 -14.449 1.633 -1.887 C15 93P 9 93P C16 C10 C 0 1 Y N N 16.691 -0.874 13.018 -13.669 -7.582 0.621 C16 93P 10 93P C17 C11 C 0 1 Y N N 16.441 -1.626 14.155 -13.176 -8.868 0.507 C17 93P 11 93P CAP C12 C 0 1 N N R 5.263 13.559 16.261 3.067 7.052 2.796 CAP 93P 12 93P OAP O1 O 0 1 N N N 4.082 13.077 16.873 4.049 8.063 2.559 OAP 93P 13 93P CBP C13 C 0 1 N N N 5.189 13.282 14.736 3.673 5.676 2.511 CBP 93P 14 93P CDP C14 C 0 1 N N N 6.557 13.552 14.097 4.955 5.505 3.329 CDP 93P 15 93P CEP C15 C 0 1 N N N 4.780 11.825 14.471 2.671 4.587 2.900 CEP 93P 16 93P P1A P1 P 0 1 N N N 1.744 17.821 12.459 6.742 1.548 -1.575 P1A 93P 17 93P P2A P2 P 0 1 N N N 3.561 16.715 14.404 5.030 3.809 -0.714 P2A 93P 18 93P P3B P3 P 0 1 N N N -4.090 17.300 9.759 12.558 -1.796 -0.416 P3B 93P 19 93P S1P S1 S 0 1 N N N 8.283 7.990 11.376 -7.381 4.580 -1.008 S1P 93P 20 93P C2P C16 C 0 1 N N N 8.866 8.731 12.918 -6.004 4.393 0.158 C2P 93P 21 93P C3P C17 C 0 1 N N N 7.915 9.789 13.436 -4.864 5.331 -0.245 C3P 93P 22 93P N4P N1 N 0 1 N N N 8.379 10.312 14.709 -3.752 5.181 0.697 N4P 93P 23 93P C5P C18 C 0 1 N N N 7.918 9.906 15.892 -2.631 5.913 0.539 C5P 93P 24 93P O5P O2 O 0 1 N N N 7.070 9.029 16.014 -2.543 6.696 -0.383 O5P 93P 25 93P C6P C19 C 0 1 N N N 8.495 10.599 17.102 -1.487 5.758 1.507 C6P 93P 26 93P C7P C20 C 0 1 N N N 7.413 10.999 18.083 -0.347 6.696 1.105 C7P 93P 27 93P N8P N2 N 0 1 N N N 6.326 11.723 17.433 0.765 6.545 2.046 N8P 93P 28 93P C9P C21 C 0 1 N N N 6.477 12.947 16.940 1.885 7.277 1.888 C9P 93P 29 93P O9P O3 O 0 1 N N N 7.546 13.557 16.981 1.943 8.118 1.015 O9P 93P 30 93P C1B C22 C 0 1 N N R -2.971 14.235 12.628 8.273 -3.768 0.250 C1B 93P 31 93P N1A N3 N 0 1 Y N N -1.495 13.821 17.588 6.875 -8.700 1.088 N1A 93P 32 93P O1A O4 O 0 1 N N N 1.147 18.613 13.560 5.930 0.967 -2.838 O1A 93P 33 93P C2A C23 C 0 1 Y N N -1.276 14.797 16.681 7.939 -8.056 1.534 C2A 93P 34 93P C2B C24 C 0 1 N N R -3.245 15.729 12.807 9.446 -3.864 -0.758 C2B 93P 35 93P O2A O5 O 0 1 N N N 2.522 18.503 11.411 7.814 2.451 -2.051 O2A 93P 36 93P O2B O6 O 0 1 N N N -4.651 15.978 12.759 10.445 -4.773 -0.292 O2B 93P 37 93P C3B C25 C 0 1 N N S -2.436 16.297 11.645 9.982 -2.412 -0.771 C3B 93P 38 93P N3A N4 N 0 1 Y N N -1.703 14.830 15.404 8.175 -6.794 1.242 N3A 93P 39 93P O3A O7 O 0 1 N N N 2.627 16.659 13.117 5.737 2.365 -0.620 O3A 93P 40 93P O3B O8 O 0 1 N N N -3.189 16.161 10.425 11.113 -2.288 0.094 O3B 93P 41 93P C4A C26 C 0 1 Y N N -2.428 13.730 15.067 7.334 -6.108 0.474 C4A 93P 42 93P C4B C27 C 0 1 N N R -1.205 15.402 11.614 8.803 -1.569 -0.247 C4B 93P 43 93P O4A O9 O 0 1 N N N 2.759 16.546 15.616 3.744 3.714 -1.678 O4A 93P 44 93P O4B O10 O 0 1 N N N -1.658 14.119 12.109 7.705 -2.468 -0.017 O4B 93P 45 93P C5A C28 C 0 1 Y N N -2.723 12.650 15.893 6.188 -6.749 -0.025 C5A 93P 46 93P C5B C29 C 0 1 N N N -0.043 15.888 12.441 8.409 -0.521 -1.289 C5B 93P 47 93P O5A O11 O 0 1 N N N 4.330 18.012 14.374 5.989 4.792 -1.265 O5A 93P 48 93P O5B O12 O 0 1 N N N 0.593 16.980 11.736 7.395 0.329 -0.750 O5B 93P 49 93P C6A C30 C 0 1 Y N N -2.216 12.718 17.219 5.980 -8.096 0.314 C6A 93P 50 93P N6A N5 N 0 1 N N N -2.439 11.785 18.142 4.868 -8.779 -0.149 N6A 93P 51 93P O6A O13 O 0 1 N N N 4.606 15.545 14.198 4.566 4.276 0.756 O6A 93P 52 93P N7A N6 N 0 1 Y N N -3.496 11.718 15.220 5.513 -5.838 -0.767 N7A 93P 53 93P O7A O14 O 0 1 N N N -3.089 18.370 9.299 12.460 -0.267 -0.912 O7A 93P 54 93P C8A C31 C 0 1 Y N N -3.646 12.241 14.027 6.157 -4.707 -0.755 C8A 93P 55 93P O8A O15 O 0 1 N N N -4.956 17.781 10.880 13.618 -1.901 0.791 O8A 93P 56 93P N9A N7 N 0 1 Y N N -3.032 13.454 13.863 7.288 -4.823 -0.003 N9A 93P 57 93P O9A O16 O 0 1 N N N -4.819 16.692 8.604 13.002 -2.651 -1.539 O9A 93P 58 93P CCP C32 C 0 1 N N N 4.161 14.186 14.063 4.000 5.561 1.021 CCP 93P 59 93P N N8 N 0 1 N N N 15.111 1.571 9.217 -13.237 -3.086 0.488 N 93P 60 93P C C33 C 0 1 Y N N 15.310 -2.405 14.232 -12.073 -9.255 1.246 C 93P 61 93P O O17 O 0 1 N N N 13.760 0.082 10.214 -12.085 -4.859 -0.186 O 93P 62 93P N1 N9 N 0 1 N N N 14.501 4.269 9.470 -12.660 0.143 -1.203 N1 93P 63 93P O1 O18 O 0 1 N N N 13.003 4.197 7.795 -13.961 -0.566 0.448 O1 93P 64 93P C2 C34 C 0 1 Y N N 14.683 -1.689 12.038 -11.946 -7.063 2.201 C2 93P 65 93P O3 O19 O 0 1 N N N 15.468 7.526 10.551 -14.877 0.680 -2.494 O3 93P 66 93P O4 O20 O 0 1 N N N 16.148 5.503 11.116 -15.105 2.803 -1.927 O4 93P 67 93P C8 C35 C 0 1 N N S 14.230 5.667 9.753 -13.179 1.508 -1.086 C8 93P 68 93P C11 C36 C 0 1 N N N 10.759 6.935 10.823 -9.857 3.446 -1.264 C11 93P 69 93P C12 C37 C 0 1 N N N 9.786 7.993 10.370 -8.613 3.408 -0.375 C12 93P 70 93P H1 H1 H 0 1 N N N 13.537 -3.036 13.239 -10.595 -8.653 2.668 H1 93P 71 93P H2 H2 H 0 1 N N N 16.606 -0.716 9.974 -14.662 -5.278 1.413 H2 93P 72 93P H3 H3 H 0 1 N N N 16.773 0.754 10.992 -13.381 -4.892 2.587 H3 93P 73 93P H4 H4 H 0 1 N N N 13.129 1.618 8.629 -12.790 -2.611 -1.506 H4 93P 74 93P H5 H5 H 0 1 N N N 14.335 1.939 7.336 -11.509 -2.225 -0.331 H5 93P 75 93P H6 H6 H 0 1 N N N 12.333 4.897 10.368 -12.559 3.502 -1.616 H6 93P 76 93P H7 H7 H 0 1 N N N 13.194 5.865 11.613 -11.867 2.221 -2.639 H7 93P 77 93P H8 H8 H 0 1 N N N 12.634 7.906 10.525 -11.169 2.733 0.288 H8 93P 78 93P H9 H9 H 0 1 N N N 11.996 7.035 9.089 -10.476 1.452 -0.735 H9 93P 79 93P H10 H10 H 0 1 N N N 17.580 -0.263 12.969 -14.533 -7.282 0.047 H10 93P 80 93P H11 H11 H 0 1 N N N 17.135 -1.600 14.982 -13.657 -9.574 -0.154 H11 93P 81 93P H12 H12 H 0 1 N N N 5.318 14.649 16.394 2.741 7.098 3.835 H12 93P 82 93P H13 H13 H 0 1 N N N 4.119 13.243 17.808 4.385 8.081 1.653 H13 93P 83 93P H14 H14 H 0 1 N N N 7.316 12.910 14.568 4.714 5.527 4.392 H14 93P 84 93P H15 H15 H 0 1 N N N 6.508 13.333 13.020 5.419 4.550 3.081 H15 93P 85 93P H16 H16 H 0 1 N N N 6.828 14.608 14.244 5.646 6.315 3.096 H16 93P 86 93P H17 H17 H 0 1 N N N 5.505 11.148 14.946 1.805 4.638 2.240 H17 93P 87 93P H18 H18 H 0 1 N N N 3.780 11.643 14.890 3.143 3.609 2.805 H18 93P 88 93P H19 H19 H 0 1 N N N 4.762 11.641 13.387 2.352 4.738 3.931 H19 93P 89 93P H20 H20 H 0 1 N N N 8.964 7.940 13.677 -6.342 4.644 1.164 H20 93P 90 93P H21 H21 H 0 1 N N N 9.848 9.193 12.740 -5.649 3.363 0.140 H21 93P 91 93P H22 H22 H 0 1 N N N 7.856 10.611 12.707 -4.525 5.081 -1.250 H22 93P 92 93P H23 H23 H 0 1 N N N 6.917 9.345 13.569 -5.218 6.362 -0.227 H23 93P 93 93P H24 H24 H 0 1 N N N 9.086 11.019 14.697 -3.822 4.554 1.434 H24 93P 94 93P H25 H25 H 0 1 N N N 9.197 9.917 17.603 -1.826 6.009 2.513 H25 93P 95 93P H26 H26 H 0 1 N N N 9.032 11.502 16.775 -1.133 4.727 1.490 H26 93P 96 93P H27 H27 H 0 1 N N N 7.005 10.091 18.551 -0.009 6.445 0.099 H27 93P 97 93P H28 H28 H 0 1 N N N 7.856 11.643 18.857 -0.701 7.727 1.122 H28 93P 98 93P H29 H29 H 0 1 N N N 5.433 11.281 17.356 0.695 5.919 2.783 H29 93P 99 93P H30 H30 H 0 1 N N N -3.697 13.832 11.907 8.641 -3.826 1.274 H30 93P 100 93P H31 H31 H 0 1 N N N 1.358 19.531 13.441 5.210 0.366 -2.600 H31 93P 101 93P H32 H32 H 0 1 N N N -0.695 15.644 17.016 8.641 -8.585 2.161 H32 93P 102 93P H33 H33 H 0 1 N N N -2.815 16.072 13.760 9.088 -4.156 -1.745 H33 93P 103 93P H34 H34 H 0 1 N N N -5.068 15.589 13.519 10.130 -5.681 -0.181 H34 93P 104 93P H35 H35 H 0 1 N N N -2.154 17.342 11.841 10.245 -2.112 -1.786 H35 93P 105 93P H36 H36 H 0 1 N N N -0.876 15.297 10.570 9.083 -1.080 0.686 H36 93P 106 93P H37 H37 H 0 1 N N N 2.871 17.303 16.179 3.072 3.087 -1.378 H37 93P 107 93P H38 H38 H 0 1 N N N -0.404 16.237 13.420 9.282 0.076 -1.553 H38 93P 108 93P H39 H39 H 0 1 N N N 0.678 15.070 12.587 8.028 -1.020 -2.181 H39 93P 109 93P H40 H40 H 0 1 N N N -2.017 12.062 19.005 4.222 -8.328 -0.714 H40 93P 110 93P H41 H41 H 0 1 N N N -3.424 11.675 18.273 4.736 -9.710 0.092 H41 93P 111 93P H42 H42 H 0 1 N N N -3.120 18.447 8.353 12.174 0.351 -0.226 H42 93P 112 93P H43 H43 H 0 1 N N N -4.206 11.756 13.241 5.842 -3.809 -1.266 H43 93P 113 93P H44 H44 H 0 1 N N N -5.868 17.616 10.670 14.512 -1.620 0.555 H44 93P 114 93P H45 H45 H 0 1 N N N 3.182 14.064 14.549 3.087 5.683 0.438 H45 93P 115 93P H46 H46 H 0 1 N N N 4.076 13.926 12.998 4.714 6.337 0.744 H46 93P 116 93P H47 H47 H 0 1 N N N 16.029 1.966 9.181 -13.901 -2.714 1.089 H47 93P 117 93P H48 H48 H 0 1 N N N 15.115 -2.993 15.117 -11.693 -10.262 1.162 H48 93P 118 93P H49 H49 H 0 1 N N N 15.205 3.784 9.989 -11.986 -0.064 -1.870 H49 93P 119 93P H50 H50 H 0 1 N N N 13.989 -1.728 11.211 -11.465 -6.357 2.862 H50 93P 120 93P H51 H51 H 0 1 N N N 16.823 5.986 11.578 -15.915 2.835 -2.454 H51 93P 121 93P H52 H52 H 0 1 N N N 14.101 6.204 8.802 -13.387 1.729 -0.039 H52 93P 122 93P H53 H53 H 0 1 N N N 10.321 5.951 10.598 -9.583 3.171 -2.283 H53 93P 123 93P H54 H54 H 0 1 N N N 10.891 7.037 11.910 -10.276 4.452 -1.260 H54 93P 124 93P H55 H55 H 0 1 N N N 10.267 8.979 10.451 -8.193 2.402 -0.379 H55 93P 125 93P H56 H56 H 0 1 N N N 9.514 7.802 9.321 -8.886 3.684 0.644 H56 93P 126 # 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 93P O1 C7 DOUB N N 1 93P C6 C7 SING N N 2 93P C6 N SING N N 3 93P C7 N1 SING N N 4 93P O9A P3B DOUB N N 5 93P N C5 SING N N 6 93P O7A P3B SING N N 7 93P N1 C8 SING N N 8 93P C8 C15 SING N N 9 93P C8 C9 SING N N 10 93P P3B O3B SING N N 11 93P P3B O8A SING N N 12 93P C5 O DOUB N N 13 93P C5 C4 SING N N 14 93P C10 C9 SING N N 15 93P C10 C11 SING N N 16 93P C12 C11 SING N N 17 93P C12 S1P SING N N 18 93P O3B C3B SING N N 19 93P C15 O3 DOUB N N 20 93P C15 O4 SING N N 21 93P C4 C3 SING N N 22 93P S1P C2P SING N N 23 93P O2A P1A DOUB N N 24 93P C4B C3B SING N N 25 93P C4B O4B SING N N 26 93P C4B C5B SING N N 27 93P C3B C2B SING N N 28 93P O5B C5B SING N N 29 93P O5B P1A SING N N 30 93P C3 C2 DOUB Y N 31 93P C3 C16 SING Y N 32 93P C2 C1 SING Y N 33 93P O4B C1B SING N N 34 93P P1A O3A SING N N 35 93P P1A O1A SING N N 36 93P C1B C2B SING N N 37 93P C1B N9A SING N N 38 93P O2B C2B SING N N 39 93P C2P C3P SING N N 40 93P C16 C17 DOUB Y N 41 93P O3A P2A SING N N 42 93P C1 C DOUB Y N 43 93P C3P N4P SING N N 44 93P N9A C8A SING Y N 45 93P N9A C4A SING Y N 46 93P C8A N7A DOUB Y N 47 93P CCP O6A SING N N 48 93P CCP CBP SING N N 49 93P CDP CBP SING N N 50 93P C17 C SING Y N 51 93P O6A P2A SING N N 52 93P O5A P2A DOUB N N 53 93P P2A O4A SING N N 54 93P CEP CBP SING N N 55 93P N4P C5P SING N N 56 93P CBP CAP SING N N 57 93P C4A N3A DOUB Y N 58 93P C4A C5A SING Y N 59 93P N7A C5A SING Y N 60 93P N3A C2A SING Y N 61 93P C5P O5P DOUB N N 62 93P C5P C6P SING N N 63 93P C5A C6A DOUB Y N 64 93P CAP OAP SING N N 65 93P CAP C9P SING N N 66 93P C2A N1A DOUB Y N 67 93P C9P O9P DOUB N N 68 93P C9P N8P SING N N 69 93P C6P C7P SING N N 70 93P C6A N1A SING Y N 71 93P C6A N6A SING N N 72 93P N8P C7P SING N N 73 93P C1 H1 SING N N 74 93P C4 H2 SING N N 75 93P C4 H3 SING N N 76 93P C6 H4 SING N N 77 93P C6 H5 SING N N 78 93P C9 H6 SING N N 79 93P C9 H7 SING N N 80 93P C10 H8 SING N N 81 93P C10 H9 SING N N 82 93P C16 H10 SING N N 83 93P C17 H11 SING N N 84 93P CAP H12 SING N N 85 93P OAP H13 SING N N 86 93P CDP H14 SING N N 87 93P CDP H15 SING N N 88 93P CDP H16 SING N N 89 93P CEP H17 SING N N 90 93P CEP H18 SING N N 91 93P CEP H19 SING N N 92 93P C2P H20 SING N N 93 93P C2P H21 SING N N 94 93P C3P H22 SING N N 95 93P C3P H23 SING N N 96 93P N4P H24 SING N N 97 93P C6P H25 SING N N 98 93P C6P H26 SING N N 99 93P C7P H27 SING N N 100 93P C7P H28 SING N N 101 93P N8P H29 SING N N 102 93P C1B H30 SING N N 103 93P O1A H31 SING N N 104 93P C2A H32 SING N N 105 93P C2B H33 SING N N 106 93P O2B H34 SING N N 107 93P C3B H35 SING N N 108 93P C4B H36 SING N N 109 93P O4A H37 SING N N 110 93P C5B H38 SING N N 111 93P C5B H39 SING N N 112 93P N6A H40 SING N N 113 93P N6A H41 SING N N 114 93P O7A H42 SING N N 115 93P C8A H43 SING N N 116 93P O8A H44 SING N N 117 93P CCP H45 SING N N 118 93P CCP H46 SING N N 119 93P N H47 SING N N 120 93P C H48 SING N N 121 93P N1 H49 SING N N 122 93P C2 H50 SING N N 123 93P O4 H51 SING N N 124 93P C8 H52 SING N N 125 93P C11 H53 SING N N 126 93P C11 H54 SING N N 127 93P C12 H55 SING N N 128 93P C12 H56 SING N N 129 # 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 93P SMILES ACDLabs 12.01 "c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O)C(=O)O)=O" 93P InChI InChI 1.03 ;InChI=1S/C37H56N9O20P3S/c1-37(2,19-63-69(60,61)66-68(58,59)62-18-24-30(65-67(55,56)57)29(50)35(64-24)46-21-44-28-32(38)42-20-43-33(28)46)31(51)34(52)40-12-11-25(47)39-13-15-70-14-7-6-10-23(36(53)54)45-27(49)17-41-26(48)16-22-8-4-3-5-9-22/h3-5,8-9,20-21,23-24,29-31,35,50-51H,6-7,10-19H2,1-2H3,(H,39,47)(H,40,52)(H,41,48)(H,45,49)(H,53,54)(H,58,59)(H,60,61)(H2,38,42,43)(H2,55,56,57)/t23-,24+,29+,30+,31-,35+/m0/s1 ; 93P InChIKey InChI 1.03 OMXLQYGFXWCBIK-IRRLZKHESA-N 93P SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O" 93P SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCCCC[CH](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O" 93P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O" 93P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)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 93P "SYSTEMATIC NAME" ACDLabs 12.01 ;(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name) ; 93P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{S})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-[2-(2-phenylethanoylamino)ethanoylamino]hexanoic 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 93P "Create component" 2017-04-03 RCSB 93P "Initial release" 2017-07-26 RCSB #