data_OMR # _chem_comp.id OMR _chem_comp.name "[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H49 N5 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-09 _chem_comp.pdbx_modified_date 2015-12-31 _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 769.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4Y6Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OMR O3 O1 O 0 1 N N N 12.511 -9.635 13.181 -3.684 -1.949 -1.112 O3 OMR 1 OMR O14 O2 O 0 1 N N N 8.333 -6.845 18.139 2.123 -4.357 -0.366 O14 OMR 2 OMR P P1 P 0 1 N N N 8.648 -8.297 18.335 2.406 -3.131 0.412 P OMR 3 OMR O13 O3 O 0 1 N N N 9.145 -8.761 19.681 3.108 -3.529 1.805 O13 OMR 4 OMR O6 O4 O 0 1 N N N 7.369 -9.160 17.864 3.391 -2.176 -0.431 O6 OMR 5 OMR P1 P2 P 0 1 N N N 6.993 -10.638 18.355 4.676 -2.439 -1.364 P1 OMR 6 OMR O12 O5 O 0 1 N N N 5.833 -11.091 17.555 5.520 -3.492 -0.756 O12 OMR 7 OMR O11 O6 O 0 1 N N N 8.259 -11.610 18.299 4.191 -2.917 -2.823 O11 OMR 8 OMR O7 O7 O 0 1 N N N 6.557 -10.494 19.889 5.528 -1.080 -1.500 O7 OMR 9 OMR C21 C1 C 0 1 N N N 5.390 -9.750 20.205 6.783 -1.013 -2.181 C21 OMR 10 OMR C22 C2 C 0 1 N N R 5.029 -9.986 21.662 7.319 0.419 -2.123 C22 OMR 11 OMR C23 C3 C 0 1 N N S 4.633 -11.433 21.952 8.612 0.544 -2.958 C23 OMR 12 OMR O9 O8 O 0 1 N N N 5.255 -11.812 23.180 8.325 1.088 -4.248 O9 OMR 13 OMR C24 C4 C 0 1 N N R 3.121 -11.378 22.050 9.493 1.517 -2.143 C24 OMR 14 OMR O10 O9 O 0 1 N N N 2.545 -12.283 22.964 9.777 2.692 -2.905 O10 OMR 15 OMR C25 C5 C 0 1 N N R 2.919 -10.005 22.616 8.627 1.865 -0.912 C25 OMR 16 OMR N N1 N 0 1 Y N N 1.651 -9.356 22.323 9.466 1.990 0.282 N OMR 17 OMR C27 C6 C 0 1 Y N N 1.033 -8.601 23.216 10.146 3.112 0.683 C27 OMR 18 OMR N4 N2 N 0 1 Y N N 1.280 -8.264 24.492 10.284 4.346 0.208 N4 OMR 19 OMR C30 C7 C 0 1 Y N N 0.426 -7.441 25.144 11.028 5.229 0.840 C30 OMR 20 OMR N3 N3 N 0 1 Y N N -0.681 -6.940 24.582 11.667 4.945 1.960 N3 OMR 21 OMR C29 C8 C 0 1 Y N N -1.029 -7.204 23.298 11.589 3.739 2.511 C29 OMR 22 OMR N2 N4 N 0 1 N N N -2.145 -6.693 22.727 12.262 3.451 3.685 N2 OMR 23 OMR C28 C9 C 0 1 Y N N -0.158 -8.089 22.526 10.806 2.761 1.873 C28 OMR 24 OMR N1 N5 N 0 1 Y N N -0.137 -8.582 21.273 10.500 1.467 2.132 N1 OMR 25 OMR C26 C10 C 0 1 Y N N 0.962 -9.340 21.165 9.710 1.014 1.202 C26 OMR 26 OMR O8 O10 O 0 1 N N N 3.899 -9.187 21.988 7.716 0.754 -0.775 O8 OMR 27 OMR O5 O11 O 0 1 N N N 9.719 -8.754 17.222 1.028 -2.353 0.708 O5 OMR 28 OMR C20 C11 C 0 1 N N N 10.901 -7.980 17.050 -0.092 -2.969 1.347 C20 OMR 29 OMR C19 C12 C 0 1 N N R 11.316 -8.007 15.594 -1.230 -1.954 1.472 C19 OMR 30 OMR C C13 C 0 1 N N R 10.266 -7.455 14.646 -2.398 -2.572 2.264 C OMR 31 OMR O O12 O 0 1 N N N 10.446 -6.048 14.436 -2.720 -1.761 3.395 O OMR 32 OMR O4 O13 O 0 1 N N N 11.504 -9.357 15.223 -1.727 -1.614 0.167 O4 OMR 33 OMR C18 C14 C 0 1 N N S 11.246 -9.542 13.851 -2.831 -2.503 -0.108 C18 OMR 34 OMR C1 C15 C 0 1 N N R 10.425 -8.331 13.417 -3.572 -2.591 1.255 C1 OMR 35 OMR O1 O14 O 0 1 N N N 11.038 -7.626 12.348 -4.439 -1.442 1.450 O1 OMR 36 OMR C2 C16 C 0 1 N N N 10.903 -8.228 11.032 -5.709 -1.559 1.032 C2 OMR 37 OMR O2 O15 O 0 1 N N N 10.432 -9.351 10.856 -6.084 -2.587 0.521 O2 OMR 38 OMR C3 C17 C 0 1 N N N 11.408 -7.406 9.887 -6.667 -0.408 1.200 C3 OMR 39 OMR C4 C18 C 0 1 N N N 10.836 -5.981 9.918 -8.038 -0.799 0.646 C4 OMR 40 OMR C5 C19 C 0 1 N N N 10.132 -5.626 8.617 -9.010 0.369 0.817 C5 OMR 41 OMR C6 C20 C 0 1 N N N 8.893 -4.764 8.830 -10.381 -0.022 0.262 C6 OMR 42 OMR C7 C21 C 0 1 N N N 7.633 -5.565 8.546 -11.353 1.146 0.433 C7 OMR 43 OMR C8 C22 C 0 1 N N N 6.444 -4.661 8.305 -12.724 0.755 -0.122 C8 OMR 44 OMR C9 C23 C 0 1 N N N 6.152 -4.497 6.819 -13.697 1.924 0.049 C9 OMR 45 OMR C10 C24 C 0 1 N N N 4.653 -4.440 6.516 -15.068 1.532 -0.505 C10 OMR 46 OMR C11 C25 C 0 1 N N N 4.192 -3.019 6.210 -16.040 2.701 -0.334 C11 OMR 47 OMR C12 C26 C 0 1 N N N 2.754 -2.749 6.641 -17.411 2.309 -0.889 C12 OMR 48 OMR C13 C27 C 0 1 N N N 2.657 -1.694 7.746 -18.383 3.478 -0.718 C13 OMR 49 OMR C14 C28 C 0 1 N N N 2.539 -0.292 7.169 -19.754 3.086 -1.273 C14 OMR 50 OMR C15 C29 C 0 1 N N N 2.739 0.764 8.247 -20.727 4.255 -1.102 C15 OMR 51 OMR H1 H1 H 0 1 N N N 12.977 -10.404 13.489 -3.249 -1.809 -1.964 H1 OMR 52 OMR H2 H2 H 0 1 N N N 9.198 -8.019 20.272 3.322 -2.773 2.368 H2 OMR 53 OMR H3 H3 H 0 1 N N N 8.063 -12.354 17.741 3.632 -2.274 -3.282 H3 OMR 54 OMR H4 H4 H 0 1 N N N 5.580 -8.679 20.042 7.493 -1.686 -1.700 H4 OMR 55 OMR H5 H5 H 0 1 N N N 4.559 -10.077 19.562 6.649 -1.309 -3.221 H5 OMR 56 OMR H6 H6 H 0 1 N N N 5.887 -9.716 22.294 6.566 1.120 -2.484 H6 OMR 57 OMR H7 H7 H 0 1 N N N 4.940 -12.085 21.121 9.101 -0.426 -3.052 H7 OMR 58 OMR H8 H8 H 0 1 N N N 5.026 -12.710 23.387 9.103 1.188 -4.814 H8 OMR 59 OMR H9 H9 H 0 1 N N N 2.668 -11.456 21.050 10.417 1.028 -1.834 H9 OMR 60 OMR H10 H10 H 0 1 N N N 1.601 -12.180 22.960 10.267 2.523 -3.721 H10 OMR 61 OMR H11 H11 H 0 1 N N N 3.083 -10.033 23.703 8.076 2.789 -1.086 H11 OMR 62 OMR H12 H12 H 0 1 N N N 0.648 -7.176 26.167 11.120 6.223 0.426 H12 OMR 63 OMR H13 H13 H 0 1 N N N -2.629 -6.123 23.391 12.800 4.134 4.116 H13 OMR 64 OMR H14 H14 H 0 1 N N N -1.890 -6.139 21.935 12.197 2.566 4.077 H14 OMR 65 OMR H15 H15 H 0 1 N N N 1.256 -9.868 20.270 9.312 0.011 1.161 H15 OMR 66 OMR H16 H16 H 0 1 N N N 11.708 -8.400 17.669 -0.427 -3.819 0.753 H16 OMR 67 OMR H17 H17 H 0 1 N N N 10.707 -6.942 17.357 0.200 -3.312 2.340 H17 OMR 68 OMR H18 H18 H 0 1 N N N 12.249 -7.437 15.472 -0.872 -1.057 1.978 H18 OMR 69 OMR H19 H19 H 0 1 N N N 9.272 -7.640 15.080 -2.151 -3.586 2.581 H19 OMR 70 OMR H20 H20 H 0 1 N N N 10.327 -5.587 15.258 -3.450 -2.103 3.930 H20 OMR 71 OMR H21 H21 H 0 1 N N N 10.656 -10.455 13.684 -2.467 -3.484 -0.414 H21 OMR 72 OMR H22 H22 H 0 1 N N N 9.429 -8.681 13.108 -4.138 -3.520 1.331 H22 OMR 73 OMR H23 H23 H 0 1 N N N 11.113 -7.889 8.944 -6.759 -0.164 2.259 H23 OMR 74 OMR H24 H24 H 0 1 N N N 12.505 -7.351 9.943 -6.290 0.460 0.659 H24 OMR 75 OMR H25 H25 H 0 1 N N N 11.659 -5.270 10.083 -7.945 -1.043 -0.413 H25 OMR 76 OMR H26 H26 H 0 1 N N N 10.115 -5.905 10.745 -8.414 -1.667 1.187 H26 OMR 77 OMR H27 H27 H 0 1 N N N 9.830 -6.557 8.116 -9.102 0.613 1.875 H27 OMR 78 OMR H28 H28 H 0 1 N N N 10.836 -5.076 7.975 -8.634 1.237 0.275 H28 OMR 79 OMR H29 H29 H 0 1 N N N 8.933 -3.899 8.152 -10.289 -0.266 -0.796 H29 OMR 80 OMR H30 H30 H 0 1 N N N 8.871 -4.412 9.872 -10.757 -0.890 0.803 H30 OMR 81 OMR H31 H31 H 0 1 N N N 7.420 -6.214 9.408 -11.446 1.390 1.491 H31 OMR 82 OMR H32 H32 H 0 1 N N N 7.797 -6.185 7.652 -10.977 2.014 -0.108 H32 OMR 83 OMR H33 H33 H 0 1 N N N 6.655 -3.672 8.738 -12.632 0.511 -1.180 H33 OMR 84 OMR H34 H34 H 0 1 N N N 5.561 -5.096 8.796 -13.101 -0.113 0.420 H34 OMR 85 OMR H35 H35 H 0 1 N N N 6.588 -5.350 6.278 -13.789 2.168 1.108 H35 OMR 86 OMR H36 H36 H 0 1 N N N 6.618 -3.564 6.469 -13.320 2.792 -0.492 H36 OMR 87 OMR H37 H37 H 0 1 N N N 4.099 -4.814 7.389 -14.975 1.288 -1.564 H37 OMR 88 OMR H38 H38 H 0 1 N N N 4.441 -5.079 5.646 -15.444 0.664 0.036 H38 OMR 89 OMR H39 H39 H 0 1 N N N 4.853 -2.316 6.737 -16.132 2.945 0.724 H39 OMR 90 OMR H40 H40 H 0 1 N N N 4.269 -2.852 5.125 -15.663 3.569 -0.876 H40 OMR 91 OMR H41 H41 H 0 1 N N N 2.185 -2.397 5.768 -17.319 2.065 -1.947 H41 OMR 92 OMR H42 H42 H 0 1 N N N 2.315 -3.687 7.011 -17.788 1.441 -0.348 H42 OMR 93 OMR H43 H43 H 0 1 N N N 1.770 -1.903 8.363 -18.476 3.722 0.340 H43 OMR 94 OMR H44 H44 H 0 1 N N N 3.560 -1.748 8.372 -18.007 4.346 -1.259 H44 OMR 95 OMR H45 H45 H 0 1 N N N 3.304 -0.159 6.390 -19.662 2.842 -2.331 H45 OMR 96 OMR H46 H46 H 0 1 N N N 1.539 -0.169 6.727 -20.131 2.218 -0.731 H46 OMR 97 OMR H47 H47 H 0 1 N N N 2.648 1.766 7.801 -21.703 3.976 -1.497 H47 OMR 98 OMR H48 H48 H 0 1 N N N 1.974 0.640 9.028 -20.819 4.499 -0.043 H48 OMR 99 OMR H49 H49 H 0 1 N N N 3.739 0.650 8.691 -20.350 5.123 -1.643 H49 OMR 100 # 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 OMR C11 C10 SING N N 1 OMR C11 C12 SING N N 2 OMR C10 C9 SING N N 3 OMR C12 C13 SING N N 4 OMR C9 C8 SING N N 5 OMR C14 C13 SING N N 6 OMR C14 C15 SING N N 7 OMR C8 C7 SING N N 8 OMR C7 C6 SING N N 9 OMR C5 C6 SING N N 10 OMR C5 C4 SING N N 11 OMR C3 C4 SING N N 12 OMR C3 C2 SING N N 13 OMR O2 C2 DOUB N N 14 OMR C2 O1 SING N N 15 OMR O1 C1 SING N N 16 OMR O3 C18 SING N N 17 OMR C1 C18 SING N N 18 OMR C1 C SING N N 19 OMR C18 O4 SING N N 20 OMR O C SING N N 21 OMR C C19 SING N N 22 OMR O4 C19 SING N N 23 OMR C19 C20 SING N N 24 OMR C20 O5 SING N N 25 OMR O5 P SING N N 26 OMR O12 P1 DOUB N N 27 OMR O6 P SING N N 28 OMR O6 P1 SING N N 29 OMR O14 P DOUB N N 30 OMR O11 P1 SING N N 31 OMR P O13 SING N N 32 OMR P1 O7 SING N N 33 OMR O7 C21 SING N N 34 OMR C21 C22 SING N N 35 OMR C26 N1 DOUB Y N 36 OMR C26 N SING Y N 37 OMR N1 C28 SING Y N 38 OMR C22 C23 SING N N 39 OMR C22 O8 SING N N 40 OMR C23 C24 SING N N 41 OMR C23 O9 SING N N 42 OMR O8 C25 SING N N 43 OMR C24 C25 SING N N 44 OMR C24 O10 SING N N 45 OMR N C25 SING N N 46 OMR N C27 SING Y N 47 OMR C28 C27 DOUB Y N 48 OMR C28 C29 SING Y N 49 OMR N2 C29 SING N N 50 OMR C27 N4 SING Y N 51 OMR C29 N3 DOUB Y N 52 OMR N4 C30 DOUB Y N 53 OMR N3 C30 SING Y N 54 OMR O3 H1 SING N N 55 OMR O13 H2 SING N N 56 OMR O11 H3 SING N N 57 OMR C21 H4 SING N N 58 OMR C21 H5 SING N N 59 OMR C22 H6 SING N N 60 OMR C23 H7 SING N N 61 OMR O9 H8 SING N N 62 OMR C24 H9 SING N N 63 OMR O10 H10 SING N N 64 OMR C25 H11 SING N N 65 OMR C30 H12 SING N N 66 OMR N2 H13 SING N N 67 OMR N2 H14 SING N N 68 OMR C26 H15 SING N N 69 OMR C20 H16 SING N N 70 OMR C20 H17 SING N N 71 OMR C19 H18 SING N N 72 OMR C H19 SING N N 73 OMR O H20 SING N N 74 OMR C18 H21 SING N N 75 OMR C1 H22 SING N N 76 OMR C3 H23 SING N N 77 OMR C3 H24 SING N N 78 OMR C4 H25 SING N N 79 OMR C4 H26 SING N N 80 OMR C5 H27 SING N N 81 OMR C5 H28 SING N N 82 OMR C6 H29 SING N N 83 OMR C6 H30 SING N N 84 OMR C7 H31 SING N N 85 OMR C7 H32 SING N N 86 OMR C8 H33 SING N N 87 OMR C8 H34 SING N N 88 OMR C9 H35 SING N N 89 OMR C9 H36 SING N N 90 OMR C10 H37 SING N N 91 OMR C10 H38 SING N N 92 OMR C11 H39 SING N N 93 OMR C11 H40 SING N N 94 OMR C12 H41 SING N N 95 OMR C12 H42 SING N N 96 OMR C13 H43 SING N N 97 OMR C13 H44 SING N N 98 OMR C14 H45 SING N N 99 OMR C14 H46 SING N N 100 OMR C15 H47 SING N N 101 OMR C15 H48 SING N N 102 OMR C15 H49 SING N N 103 # 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 OMR SMILES ACDLabs 12.01 "OC4OC(COP(=O)(O)OP(OCC3C(C(C(n2c1ncnc(N)c1nc2)O3)O)O)(=O)O)C(O)C4OC(=O)CCCCCCCCCCCCC" OMR InChI InChI 1.03 ;InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29+/m1/s1 ; OMR InChIKey InChI 1.03 UIDOGMGTRGOBRS-FMKANDLMSA-N OMR SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O" OMR SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O" OMR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O" OMR SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)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 OMR "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4R,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl tetradecanoate (non-preferred name)" OMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OMR "Create component" 2015-03-09 PDBJ OMR "Initial release" 2016-01-05 RCSB #