data_MJ8 # _chem_comp.id MJ8 _chem_comp.name "5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H42 N9 O12 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-05-05 _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 743.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJ8 _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 5U89 _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 MJ8 O43 O1 O 0 1 N N N -53.265 52.620 -3.463 2.936 0.523 1.045 O43 MJ8 1 MJ8 S16 S1 S 0 1 N N N -53.110 51.506 -2.572 3.589 1.211 -0.013 S16 MJ8 2 MJ8 O42 O2 O 0 1 N N N -52.407 51.932 -1.396 3.344 2.590 -0.252 O42 MJ8 3 MJ8 N15 N1 N 0 1 N N N -54.562 50.949 -2.159 5.195 1.145 0.387 N15 MJ8 4 MJ8 C14 C1 C 0 1 N N N -55.295 52.002 -1.442 6.192 1.783 -0.476 C14 MJ8 5 MJ8 C13 C2 C 0 1 N N R -56.477 52.468 -2.284 7.516 1.908 0.280 C13 MJ8 6 MJ8 O12 O3 O 0 1 N N N -56.157 52.495 -3.678 8.110 0.606 0.473 O12 MJ8 7 MJ8 C44 C3 C 0 1 N N S -57.676 51.545 -2.176 8.546 2.690 -0.566 C44 MJ8 8 MJ8 O45 O4 O 0 1 N N N -58.479 51.892 -1.045 8.598 4.057 -0.153 O45 MJ8 9 MJ8 C46 C4 C 0 1 N N R -58.414 51.794 -3.475 9.888 1.984 -0.269 C46 MJ8 10 MJ8 O47 O5 O 0 1 N N N -59.382 52.834 -3.307 10.810 2.893 0.335 O47 MJ8 11 MJ8 C11 C5 C 0 1 N N R -57.339 52.249 -4.449 9.510 0.859 0.720 C11 MJ8 12 MJ8 N10 N2 N 0 1 Y N N -57.083 51.154 -5.414 10.301 -0.344 0.450 N10 MJ8 13 MJ8 C06 C6 C 0 1 Y N N -57.778 50.928 -6.533 11.531 -0.642 0.979 C06 MJ8 14 MJ8 N05 N3 N 0 1 Y N N -58.829 51.560 -7.109 12.364 -0.036 1.819 N05 MJ8 15 MJ8 C04 C7 C 0 1 Y N N -59.338 51.108 -8.263 13.511 -0.593 2.146 C04 MJ8 16 MJ8 N03 N4 N 0 1 Y N N -58.825 50.031 -8.877 13.893 -1.763 1.668 N03 MJ8 17 MJ8 C09 C8 C 0 1 Y N N -56.132 50.215 -5.309 9.947 -1.376 -0.367 C09 MJ8 18 MJ8 N08 N5 N 0 1 Y N N -56.213 49.387 -6.375 10.884 -2.279 -0.375 N08 MJ8 19 MJ8 C07 C9 C 0 1 Y N N -57.232 49.815 -7.146 11.892 -1.890 0.443 C07 MJ8 20 MJ8 C02 C10 C 0 1 Y N N -57.776 49.368 -8.342 13.126 -2.444 0.822 C02 MJ8 21 MJ8 N01 N6 N 0 1 N N N -57.263 48.280 -8.965 13.535 -3.670 0.326 N01 MJ8 22 MJ8 C17 C11 C 0 1 N N N -52.279 50.281 -3.329 3.469 0.266 -1.556 C17 MJ8 23 MJ8 C18 C12 C 0 1 N N R -51.404 49.553 -2.313 2.015 0.252 -2.034 C18 MJ8 24 MJ8 C19 C13 C 0 1 N N N -51.242 48.087 -2.704 1.913 -0.545 -3.336 C19 MJ8 25 MJ8 N20 N7 N 0 1 N N N -50.779 47.322 -1.534 0.518 -0.557 -3.795 N20 MJ8 26 MJ8 S21 S2 S 0 1 N N N -49.816 50.327 -2.238 0.970 -0.520 -0.769 S21 MJ8 27 MJ8 C22 C14 C 0 1 N N N -49.182 50.602 -3.862 -0.703 -0.307 -1.436 C22 MJ8 28 MJ8 C23 C15 C 0 1 N N N -49.426 52.048 -4.279 -1.720 -0.917 -0.469 C23 MJ8 29 MJ8 N24 N8 N 0 1 N N N -48.444 52.525 -5.232 -3.071 -0.745 -1.008 N24 MJ8 30 MJ8 C25 C16 C 0 1 N N N -47.583 53.476 -4.888 -4.135 -1.208 -0.321 C25 MJ8 31 MJ8 O41 O6 O 0 1 N N N -47.407 53.820 -3.730 -3.973 -1.766 0.743 O41 MJ8 32 MJ8 C26 C17 C 0 1 N N N -46.811 54.129 -6.008 -5.525 -1.031 -0.876 C26 MJ8 33 MJ8 C27 C18 C 0 1 N N N -45.835 55.132 -5.411 -6.541 -1.640 0.092 C27 MJ8 34 MJ8 N28 N9 N 0 1 N N N -46.090 56.493 -5.839 -7.892 -1.468 -0.447 N28 MJ8 35 MJ8 C29 C19 C 0 1 N N N -45.157 57.417 -5.649 -8.956 -1.931 0.239 C29 MJ8 36 MJ8 O40 O7 O 0 1 N N N -43.996 57.222 -5.972 -8.789 -2.571 1.256 O40 MJ8 37 MJ8 C30 C20 C 0 1 N N R -45.617 58.688 -4.983 -10.352 -1.653 -0.256 C30 MJ8 38 MJ8 O31 O8 O 0 1 N N N -47.035 58.625 -4.779 -10.290 -1.134 -1.586 O31 MJ8 39 MJ8 C32 C21 C 0 1 N N N -45.304 59.944 -5.788 -11.024 -0.629 0.660 C32 MJ8 40 MJ8 C33 C22 C 0 1 N N N -45.803 59.787 -7.219 -11.224 -1.241 2.049 C33 MJ8 41 MJ8 C34 C23 C 0 1 N N N -43.802 60.206 -5.803 -10.138 0.613 0.773 C34 MJ8 42 MJ8 C35 C24 C 0 1 N N N -46.022 61.106 -5.097 -12.382 -0.236 0.076 C35 MJ8 43 MJ8 O36 O9 O 0 1 N N N -45.118 61.793 -4.227 -13.010 0.720 0.932 O36 MJ8 44 MJ8 P37 P1 P 0 1 N N N -44.416 63.226 -4.525 -14.457 1.356 0.624 P37 MJ8 45 MJ8 O39 O10 O 0 1 N N N -45.331 64.363 -4.090 -14.451 1.965 -0.724 O39 MJ8 46 MJ8 O38 O11 O 0 1 N N N -43.157 63.252 -3.708 -15.575 0.199 0.686 O38 MJ8 47 MJ8 O1 O12 O 0 1 N Y N -43.974 63.395 -6.079 -14.792 2.485 1.722 O1 MJ8 48 MJ8 H1 H1 H 0 1 N N N -55.068 50.690 -2.982 5.475 0.684 1.194 H1 MJ8 49 MJ8 H2 H2 H 0 1 N N N -54.623 52.852 -1.253 6.339 1.176 -1.370 H2 MJ8 50 MJ8 H3 H3 H 0 1 N N N -55.662 51.605 -0.484 5.842 2.774 -0.764 H3 MJ8 51 MJ8 H4 H4 H 0 1 N N N -56.773 53.473 -1.948 7.359 2.402 1.239 H4 MJ8 52 MJ8 H5 H5 H 0 1 N N N -57.343 50.498 -2.125 8.301 2.621 -1.626 H5 MJ8 53 MJ8 H6 H6 H 0 1 N N N -57.991 51.726 -0.247 9.229 4.594 -0.651 H6 MJ8 54 MJ8 H7 H7 H 0 1 N N N -58.880 50.864 -3.832 10.309 1.566 -1.184 H7 MJ8 55 MJ8 H8 H8 H 0 1 N N N -60.053 52.548 -2.698 11.035 3.652 -0.221 H8 MJ8 56 MJ8 H9 H9 H 0 1 N N N -57.668 53.157 -4.975 9.661 1.191 1.747 H9 MJ8 57 MJ8 H10 H10 H 0 1 N N N -60.178 51.621 -8.708 14.164 -0.073 2.831 H10 MJ8 58 MJ8 H11 H11 H 0 1 N N N -55.417 50.133 -4.504 9.025 -1.435 -0.926 H11 MJ8 59 MJ8 H12 H12 H 0 1 N N N -57.776 48.104 -9.805 14.389 -4.042 0.596 H12 MJ8 60 MJ8 H13 H13 H 0 1 N N N -56.303 48.446 -9.189 12.966 -4.157 -0.291 H13 MJ8 61 MJ8 H14 H14 H 0 1 N N N -52.994 49.572 -3.771 4.097 0.730 -2.317 H14 MJ8 62 MJ8 H15 H15 H 0 1 N N N -51.645 50.704 -4.122 3.803 -0.757 -1.383 H15 MJ8 63 MJ8 H16 H16 H 0 1 N N N -51.850 49.628 -1.310 1.680 1.275 -2.207 H16 MJ8 64 MJ8 H17 H17 H 0 1 N N N -52.209 47.688 -3.045 2.542 -0.080 -4.096 H17 MJ8 65 MJ8 H18 H18 H 0 1 N N N -50.504 48.002 -3.515 2.248 -1.567 -3.163 H18 MJ8 66 MJ8 H19 H19 H 0 1 N N N -50.671 46.360 -1.785 0.164 0.382 -3.901 H19 MJ8 67 MJ8 H20 H20 H 0 1 N N N -49.901 47.686 -1.224 0.424 -1.078 -4.654 H20 MJ8 68 MJ8 H22 H22 H 0 1 N N N -49.688 49.929 -4.569 -0.912 0.755 -1.561 H22 MJ8 69 MJ8 H23 H23 H 0 1 N N N -48.101 50.398 -3.871 -0.776 -0.807 -2.402 H23 MJ8 70 MJ8 H24 H24 H 0 1 N N N -49.386 52.685 -3.383 -1.511 -1.979 -0.345 H24 MJ8 71 MJ8 H25 H25 H 0 1 N N N -50.424 52.120 -4.736 -1.648 -0.417 0.497 H25 MJ8 72 MJ8 H26 H26 H 0 1 N N N -48.414 52.136 -6.153 -3.201 -0.298 -1.859 H26 MJ8 73 MJ8 H27 H27 H 0 1 N N N -47.507 54.648 -6.684 -5.734 0.032 -1.000 H27 MJ8 74 MJ8 H28 H28 H 0 1 N N N -46.256 53.363 -6.570 -5.597 -1.531 -1.842 H28 MJ8 75 MJ8 H29 H29 H 0 1 N N N -45.914 55.089 -4.315 -6.332 -2.703 0.216 H29 MJ8 76 MJ8 H30 H30 H 0 1 N N N -44.816 54.854 -5.716 -6.469 -1.140 1.058 H30 MJ8 77 MJ8 H31 H31 H 0 1 N N N -46.959 56.733 -6.272 -8.022 -1.021 -1.298 H31 MJ8 78 MJ8 H32 H32 H 0 1 N N N -45.112 58.771 -4.009 -10.929 -2.578 -0.253 H32 MJ8 79 MJ8 H33 H33 H 0 1 N N N -47.249 57.847 -4.278 -9.791 -0.310 -1.664 H33 MJ8 80 MJ8 H34 H34 H 0 1 N N N -46.887 59.598 -7.211 -11.789 -2.169 1.959 H34 MJ8 81 MJ8 H35 H35 H 0 1 N N N -45.596 60.709 -7.783 -10.252 -1.450 2.497 H35 MJ8 82 MJ8 H36 H36 H 0 1 N N N -45.287 58.941 -7.697 -11.772 -0.541 2.679 H36 MJ8 83 MJ8 H37 H37 H 0 1 N N N -43.439 60.320 -4.771 -10.617 1.343 1.426 H37 MJ8 84 MJ8 H38 H38 H 0 1 N N N -43.287 59.360 -6.282 -9.171 0.333 1.190 H38 MJ8 85 MJ8 H39 H39 H 0 1 N N N -43.596 61.127 -6.368 -9.996 1.049 -0.215 H39 MJ8 86 MJ8 H40 H40 H 0 1 N N N -46.398 61.806 -5.858 -12.240 0.200 -0.913 H40 MJ8 87 MJ8 H41 H41 H 0 1 N N N -46.866 60.715 -4.510 -13.013 -1.121 -0.004 H41 MJ8 88 MJ8 H42 H42 H 0 1 N N N -43.195 63.973 -3.090 -15.635 -0.245 1.543 H42 MJ8 89 MJ8 H43 H43 H 0 1 N N N -44.370 64.180 -6.438 -15.651 2.912 1.598 H43 MJ8 90 # 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 MJ8 N01 C02 SING N N 1 MJ8 N03 C02 DOUB Y N 2 MJ8 N03 C04 SING Y N 3 MJ8 C02 C07 SING Y N 4 MJ8 C04 N05 DOUB Y N 5 MJ8 C33 C32 SING N N 6 MJ8 C07 C06 DOUB Y N 7 MJ8 C07 N08 SING Y N 8 MJ8 N05 C06 SING Y N 9 MJ8 C06 N10 SING Y N 10 MJ8 N08 C09 DOUB Y N 11 MJ8 C26 C27 SING N N 12 MJ8 C26 C25 SING N N 13 MJ8 O40 C29 DOUB N N 14 MJ8 N28 C29 SING N N 15 MJ8 N28 C27 SING N N 16 MJ8 C34 C32 SING N N 17 MJ8 C32 C35 SING N N 18 MJ8 C32 C30 SING N N 19 MJ8 C29 C30 SING N N 20 MJ8 N10 C09 SING Y N 21 MJ8 N10 C11 SING N N 22 MJ8 N24 C25 SING N N 23 MJ8 N24 C23 SING N N 24 MJ8 C35 O36 SING N N 25 MJ8 C30 O31 SING N N 26 MJ8 C25 O41 DOUB N N 27 MJ8 P37 O36 SING N N 28 MJ8 P37 O39 DOUB N N 29 MJ8 P37 O38 SING N N 30 MJ8 C11 O12 SING N N 31 MJ8 C11 C46 SING N N 32 MJ8 C23 C22 SING N N 33 MJ8 C22 S21 SING N N 34 MJ8 O12 C13 SING N N 35 MJ8 C46 O47 SING N N 36 MJ8 C46 C44 SING N N 37 MJ8 O43 S16 DOUB N N 38 MJ8 C17 S16 SING N N 39 MJ8 C17 C18 SING N N 40 MJ8 C19 C18 SING N N 41 MJ8 C19 N20 SING N N 42 MJ8 S16 N15 SING N N 43 MJ8 S16 O42 DOUB N N 44 MJ8 C18 S21 SING N N 45 MJ8 C13 C44 SING N N 46 MJ8 C13 C14 SING N N 47 MJ8 C44 O45 SING N N 48 MJ8 N15 C14 SING N N 49 MJ8 P37 O1 SING N N 50 MJ8 N15 H1 SING N N 51 MJ8 C14 H2 SING N N 52 MJ8 C14 H3 SING N N 53 MJ8 C13 H4 SING N N 54 MJ8 C44 H5 SING N N 55 MJ8 O45 H6 SING N N 56 MJ8 C46 H7 SING N N 57 MJ8 O47 H8 SING N N 58 MJ8 C11 H9 SING N N 59 MJ8 C04 H10 SING N N 60 MJ8 C09 H11 SING N N 61 MJ8 N01 H12 SING N N 62 MJ8 N01 H13 SING N N 63 MJ8 C17 H14 SING N N 64 MJ8 C17 H15 SING N N 65 MJ8 C18 H16 SING N N 66 MJ8 C19 H17 SING N N 67 MJ8 C19 H18 SING N N 68 MJ8 N20 H19 SING N N 69 MJ8 N20 H20 SING N N 70 MJ8 C22 H22 SING N N 71 MJ8 C22 H23 SING N N 72 MJ8 C23 H24 SING N N 73 MJ8 C23 H25 SING N N 74 MJ8 N24 H26 SING N N 75 MJ8 C26 H27 SING N N 76 MJ8 C26 H28 SING N N 77 MJ8 C27 H29 SING N N 78 MJ8 C27 H30 SING N N 79 MJ8 N28 H31 SING N N 80 MJ8 C30 H32 SING N N 81 MJ8 O31 H33 SING N N 82 MJ8 C33 H34 SING N N 83 MJ8 C33 H35 SING N N 84 MJ8 C33 H36 SING N N 85 MJ8 C34 H37 SING N N 86 MJ8 C34 H38 SING N N 87 MJ8 C34 H39 SING N N 88 MJ8 C35 H40 SING N N 89 MJ8 C35 H41 SING N N 90 MJ8 O38 H42 SING N N 91 MJ8 O1 H43 SING N N 92 # 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 MJ8 SMILES ACDLabs 12.01 "O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)=O)CN" MJ8 InChI InChI 1.03 ;InChI=1S/C24H42N9O12PS2/c1-24(2,10-44-46(39,40)41)19(37)22(38)28-4-3-15(34)27-5-6-47-13(7-25)9-48(42,43)32-8-14-17(35)18(36)23(45-14)33-12-31-16-20(26)29-11-30-21(16)33/h11-14,17-19,23,32,35-37H,3-10,25H2,1-2H3,(H,27,34)(H,28,38)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1 ; MJ8 InChIKey InChI 1.03 AKPDLNPLPXRYTO-XGVFZYDCSA-N MJ8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" MJ8 SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" MJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O" MJ8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)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 MJ8 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine" MJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(3~{R})-4-[[3-[2-[(2~{R})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-propan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MJ8 "Create component" 2016-12-20 RCSB MJ8 "Initial release" 2017-05-10 RCSB #