data_CO7 # _chem_comp.id CO7 _chem_comp.name "S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 835.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CO7 _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 3B6Z _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 CO7 O1 O1 O 0 1 N N N 23.146 41.030 67.718 8.965 -5.623 -0.473 O1 CO7 1 CO7 C1 C1 C 0 1 N N N 22.523 41.257 66.673 9.583 -5.458 0.562 C1 CO7 2 CO7 C2 C2 C 0 1 N N N 23.065 40.841 65.342 10.355 -6.567 1.143 C2 CO7 3 CO7 C3 C3 C 0 1 N N N 22.502 41.170 64.168 10.377 -7.751 0.537 C3 CO7 4 CO7 C4 C4 C 0 1 N N N 23.222 40.676 62.936 11.168 -8.887 1.132 C4 CO7 5 CO7 S1 S1 S 0 1 N N N 21.056 42.050 66.812 9.559 -3.888 1.361 S1 CO7 6 CO7 C5 C5 C 0 1 N N N 21.139 42.451 68.568 8.496 -2.970 0.219 C5 CO7 7 CO7 C6 C6 C 0 1 N N N 19.917 41.944 69.357 8.326 -1.536 0.722 C6 CO7 8 CO7 N1 N1 N 0 1 N N N 18.892 42.982 69.519 7.465 -0.793 -0.202 N1 CO7 9 CO7 C7 C7 C 0 1 N N N 17.978 43.417 68.629 7.174 0.501 0.040 C7 CO7 10 CO7 O2 O2 O 0 1 N N N 17.931 42.966 67.486 7.624 1.050 1.023 O2 CO7 11 CO7 C8 C8 C 0 1 N N N 16.990 44.512 69.036 6.289 1.265 -0.911 C8 CO7 12 CO7 C9 C9 C 0 1 N N N 15.705 44.519 68.175 6.119 2.699 -0.408 C9 CO7 13 CO7 N2 N2 N 0 1 N N N 15.043 43.235 68.399 5.258 3.442 -1.332 N2 CO7 14 CO7 C10 C10 C 0 1 N N N 14.080 42.964 69.274 4.967 4.735 -1.090 C10 CO7 15 CO7 O3 O3 O 0 1 N N N 13.607 43.816 69.998 5.342 5.259 -0.062 O3 CO7 16 CO7 C11 C11 C 0 1 N N R 13.573 41.545 69.342 4.175 5.531 -2.095 C11 CO7 17 CO7 O4 O4 O 0 1 N N N 12.150 41.504 69.591 4.281 6.923 -1.792 O4 CO7 18 CO7 C12 C12 C 0 1 N N N 14.329 40.684 70.370 2.706 5.107 -2.038 C12 CO7 19 CO7 C13 C13 C 0 1 N N N 14.105 41.149 71.804 1.878 6.010 -2.955 C13 CO7 20 CO7 C14 C14 C 0 1 N N N 15.825 40.663 70.014 2.576 3.654 -2.501 C14 CO7 21 CO7 C15 C15 C 0 1 N N N 13.736 39.290 70.273 2.195 5.232 -0.601 C15 CO7 22 CO7 O5 O5 O 0 1 N N N 13.790 38.850 68.907 0.822 4.837 -0.548 O5 CO7 23 CO7 P1 P1 P 0 1 N N N 13.818 37.290 68.557 -0.040 4.843 0.812 P1 CO7 24 CO7 O6 O6 O 0 1 N N N 13.927 37.231 67.065 0.653 4.034 1.839 O6 CO7 25 CO7 O7 O7 O 0 1 N N N 14.869 36.594 69.365 -0.200 6.356 1.338 O7 CO7 26 CO7 O8 O8 O 0 1 N N N 12.445 36.617 69.070 -1.495 4.217 0.527 O8 CO7 27 CO7 P2 P2 P 0 1 N N N 11.107 36.170 68.294 -2.680 3.668 1.469 P2 CO7 28 CO7 O9 O9 O 0 1 N N N 10.540 37.347 67.540 -2.101 2.904 2.596 O9 CO7 29 CO7 O10 O10 O 0 1 N N N 11.286 34.826 67.619 -3.529 4.910 2.043 O10 CO7 30 CO7 O11 O11 O 0 1 N N N 10.199 35.950 69.600 -3.647 2.708 0.611 O11 CO7 31 CO7 C16 C16 C 0 1 N N N 8.784 36.106 69.646 -4.734 1.982 1.188 C16 CO7 32 CO7 C17 C17 C 0 1 N N R 8.303 35.338 70.871 -5.442 1.173 0.099 C17 CO7 33 CO7 C18 C18 C 0 1 N N R 6.813 35.101 70.821 -6.680 0.471 0.689 C18 CO7 34 CO7 O12 O12 O 0 1 N N N 6.563 33.913 70.098 -7.866 0.903 0.020 O12 CO7 35 CO7 C19 C19 C 0 1 N N R 6.401 34.911 72.269 -6.425 -1.033 0.424 C19 CO7 36 CO7 O13 O13 O 0 1 N N N 6.668 33.564 72.664 -7.625 -1.688 0.007 O13 CO7 37 CO7 P3 P3 P 0 1 N N N 5.520 32.581 73.287 -8.264 -2.935 0.799 P3 CO7 38 CO7 O14 O14 O 0 1 N N N 5.010 33.267 74.548 -9.530 -3.500 -0.020 O14 CO7 39 CO7 O15 O15 O 0 1 N N N 4.518 32.441 72.172 -7.249 -4.004 0.937 O15 CO7 40 CO7 O16 O16 O 0 1 N N N 6.239 31.290 73.552 -8.740 -2.456 2.261 O16 CO7 41 CO7 O17 O17 O 0 1 N N N 8.375 36.167 72.011 -4.565 0.148 -0.397 O17 CO7 42 CO7 C20 C20 C 0 1 N N R 7.384 35.777 72.993 -5.390 -0.989 -0.729 C20 CO7 43 CO7 N3 N3 N 0 1 Y N N 6.774 37.008 73.550 -4.592 -2.217 -0.753 N3 CO7 44 CO7 C21 C21 C 0 1 Y N N 6.597 37.266 74.841 -4.933 -3.395 -1.367 C21 CO7 45 CO7 N4 N4 N 0 1 Y N N 6.895 36.545 75.957 -5.974 -3.816 -2.078 N4 CO7 46 CO7 C22 C22 C 0 1 Y N N 6.618 37.049 77.167 -6.013 -5.044 -2.549 C22 CO7 47 CO7 C23 C23 C 0 1 Y N N 6.354 38.103 72.847 -3.371 -2.396 -0.174 C23 CO7 48 CO7 N5 N5 N 0 1 Y N N 5.890 39.046 73.713 -2.950 -3.608 -0.391 N5 CO7 49 CO7 C24 C24 C 0 1 Y N N 6.049 38.551 74.965 -3.869 -4.281 -1.124 C24 CO7 50 CO7 C25 C25 C 0 1 Y N N 5.794 39.040 76.253 -3.957 -5.582 -1.648 C25 CO7 51 CO7 N6 N6 N 0 1 Y N N 6.073 38.264 77.321 -5.038 -5.912 -2.346 N6 CO7 52 CO7 N7 N7 N 0 1 N N N 5.251 40.253 76.468 -2.941 -6.498 -1.441 N7 CO7 53 CO7 HA2 HA2 H 0 1 N N N 23.962 40.240 65.324 10.903 -6.420 2.061 HA2 CO7 54 CO7 HA3 HA3 H 0 1 N N N 21.593 41.750 64.109 9.829 -7.898 -0.382 HA3 CO7 55 CO7 HA4 HA4 H 0 1 N N N 22.677 41.001 62.037 12.219 -8.604 1.196 HA4 CO7 56 CO7 HA4A HA4A H 0 0 N N N 24.241 41.090 62.916 10.790 -9.109 2.130 HA4A CO7 57 CO7 HA4B HA4B H 0 0 N N N 23.273 39.577 62.957 11.068 -9.770 0.500 HA4B CO7 58 CO7 HP1 HP1 H 0 1 N N N 22.041 41.982 68.988 8.952 -2.957 -0.771 HP1 CO7 59 CO7 HP1A HP1A H 0 0 N N N 21.188 43.545 68.671 7.520 -3.454 0.163 HP1A CO7 60 CO7 HP2 HP2 H 0 1 N N N 19.475 41.097 68.812 7.870 -1.549 1.712 HP2 CO7 61 CO7 HP2A HP2A H 0 0 N N N 20.252 41.624 70.355 9.301 -1.052 0.778 HP2A CO7 62 CO7 HP4 HP4 H 0 1 N N N 16.702 44.345 70.084 6.745 1.278 -1.901 HP4 CO7 63 CO7 HP4A HP4A H 0 0 N N N 17.488 45.486 68.921 5.313 0.781 -0.967 HP4A CO7 64 CO7 HP5 HP5 H 0 1 N N N 15.047 45.348 68.475 5.662 2.686 0.582 HP5 CO7 65 CO7 HP5A HP5A H 0 0 N N N 15.957 44.640 67.111 7.094 3.183 -0.352 HP5A CO7 66 CO7 HP7 HP7 H 0 1 N N N 13.769 41.106 68.353 4.568 5.346 -3.095 HP7 CO7 67 CO7 HOP3 HOP3 H 0 0 N N N 11.856 42.355 69.893 3.950 7.161 -0.915 HOP3 CO7 68 CO7 HP8 HP8 H 0 1 N N N 14.667 40.500 72.492 2.300 5.993 -3.959 HP8 CO7 69 CO7 HP8A HP8A H 0 0 N N N 14.454 42.187 71.912 0.850 5.651 -2.987 HP8A CO7 70 CO7 HP8B HP8B H 0 0 N N N 13.033 41.096 72.043 1.895 7.030 -2.571 HP8B CO7 71 CO7 HP9 HP9 H 0 1 N N N 16.368 40.048 70.747 3.079 3.000 -1.789 HP9 CO7 72 CO7 HP9A HP9A H 0 0 N N N 15.957 40.236 69.009 1.521 3.385 -2.560 HP9A CO7 73 CO7 HP9B HP9B H 0 0 N N N 16.220 41.689 70.032 3.035 3.543 -3.483 HP9B CO7 74 CO7 HPB HPB H 0 1 N N N 14.312 38.599 70.906 2.784 4.589 0.052 HPB CO7 75 CO7 HPBA HPBA H 0 0 N N N 12.690 39.310 70.613 2.287 6.267 -0.272 HPBA CO7 76 CO7 HO22 HO22 H 0 0 N N N 15.499 36.186 68.782 -0.646 6.945 0.714 HO22 CO7 77 CO7 HO12 HO12 H 0 0 N N N 10.994 34.883 66.717 -3.939 5.457 1.358 HO12 CO7 78 CO7 "H5'" "H5'" H 0 1 N N N 8.517 37.170 69.730 -4.353 1.305 1.953 "H5'" CO7 79 CO7 "H5'A" "H5'A" H 0 0 N N N 8.323 35.702 68.733 -5.439 2.680 1.638 "H5'A" CO7 80 CO7 "H4'" "H4'" H 0 1 N N N 8.911 34.422 70.900 -5.740 1.832 -0.717 "H4'" CO7 81 CO7 "H3'" "H3'" H 0 1 N N N 6.265 35.923 70.337 -6.753 0.663 1.759 "H3'" CO7 82 CO7 "HO3'" "HO3'" H 0 0 N N N 5.627 33.755 70.061 -8.043 1.850 0.104 "HO3'" CO7 83 CO7 "H2'" "H2'" H 0 1 N N N 5.341 35.138 72.454 -6.006 -1.518 1.305 "H2'" CO7 84 CO7 HO33 HO33 H 0 0 N N N 4.099 33.511 74.430 -9.965 -4.254 0.400 HO33 CO7 85 CO7 HO31 HO31 H 0 0 N N N 5.920 30.621 72.957 -9.406 -1.755 2.247 HO31 CO7 86 CO7 "H1'" "H1'" H 0 1 N N N 7.799 35.214 73.842 -5.888 -0.835 -1.686 "H1'" CO7 87 CO7 H2 H2 H 0 1 N N N 6.840 36.459 78.044 -6.874 -5.354 -3.122 H2 CO7 88 CO7 H8 H8 H 0 1 N N N 6.385 38.204 71.772 -2.832 -1.644 0.383 H8 CO7 89 CO7 HN6 HN6 H 0 1 N N N 5.133 40.396 77.451 -2.156 -6.245 -0.930 HN6 CO7 90 CO7 HN6A HN6A H 0 0 N N N 5.856 40.959 76.099 -3.013 -7.393 -1.808 HN6A CO7 91 CO7 H39 H39 H 0 1 N N N 18.869 43.428 70.414 7.105 -1.232 -0.988 H39 CO7 92 CO7 H40 H40 H 0 1 N N N 15.350 42.473 67.828 4.897 3.003 -2.118 H40 CO7 93 # 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 CO7 C1 O1 DOUB N N 1 CO7 C1 S1 SING N N 2 CO7 C2 C1 SING N N 3 CO7 C2 HA2 SING N N 4 CO7 C3 C2 DOUB N E 5 CO7 C3 HA3 SING N N 6 CO7 C4 C3 SING N N 7 CO7 C4 HA4 SING N N 8 CO7 C4 HA4A SING N N 9 CO7 C4 HA4B SING N N 10 CO7 S1 C5 SING N N 11 CO7 C5 C6 SING N N 12 CO7 C5 HP1 SING N N 13 CO7 C5 HP1A SING N N 14 CO7 C6 N1 SING N N 15 CO7 C6 HP2 SING N N 16 CO7 C6 HP2A SING N N 17 CO7 C7 N1 SING N N 18 CO7 C7 C8 SING N N 19 CO7 O2 C7 DOUB N N 20 CO7 C8 HP4 SING N N 21 CO7 C8 HP4A SING N N 22 CO7 C9 C8 SING N N 23 CO7 C9 N2 SING N N 24 CO7 C9 HP5 SING N N 25 CO7 C9 HP5A SING N N 26 CO7 N2 C10 SING N N 27 CO7 C10 C11 SING N N 28 CO7 C10 O3 DOUB N N 29 CO7 C11 O4 SING N N 30 CO7 C11 C12 SING N N 31 CO7 C11 HP7 SING N N 32 CO7 O4 HOP3 SING N N 33 CO7 C12 C13 SING N N 34 CO7 C13 HP8 SING N N 35 CO7 C13 HP8A SING N N 36 CO7 C13 HP8B SING N N 37 CO7 C14 C12 SING N N 38 CO7 C14 HP9 SING N N 39 CO7 C14 HP9A SING N N 40 CO7 C14 HP9B SING N N 41 CO7 C15 C12 SING N N 42 CO7 C15 HPB SING N N 43 CO7 C15 HPBA SING N N 44 CO7 O5 C15 SING N N 45 CO7 P1 O5 SING N N 46 CO7 P1 O8 SING N N 47 CO7 P1 O7 SING N N 48 CO7 O6 P1 DOUB N N 49 CO7 O7 HO22 SING N N 50 CO7 P2 O8 SING N N 51 CO7 P2 O11 SING N N 52 CO7 O9 P2 DOUB N N 53 CO7 O10 P2 SING N N 54 CO7 O10 HO12 SING N N 55 CO7 O11 C16 SING N N 56 CO7 C16 C17 SING N N 57 CO7 C16 "H5'" SING N N 58 CO7 C16 "H5'A" SING N N 59 CO7 C17 O17 SING N N 60 CO7 C17 "H4'" SING N N 61 CO7 C18 C17 SING N N 62 CO7 C18 C19 SING N N 63 CO7 C18 "H3'" SING N N 64 CO7 O12 C18 SING N N 65 CO7 O12 "HO3'" SING N N 66 CO7 C19 O13 SING N N 67 CO7 C19 C20 SING N N 68 CO7 C19 "H2'" SING N N 69 CO7 O13 P3 SING N N 70 CO7 P3 O16 SING N N 71 CO7 P3 O14 SING N N 72 CO7 O14 HO33 SING N N 73 CO7 O15 P3 DOUB N N 74 CO7 O16 HO31 SING N N 75 CO7 O17 C20 SING N N 76 CO7 C20 N3 SING N N 77 CO7 C20 "H1'" SING N N 78 CO7 N3 C21 SING Y N 79 CO7 C21 C24 DOUB Y N 80 CO7 C21 N4 SING Y N 81 CO7 N4 C22 DOUB Y N 82 CO7 C22 N6 SING Y N 83 CO7 C22 H2 SING N N 84 CO7 C23 N3 SING Y N 85 CO7 C23 N5 DOUB Y N 86 CO7 C23 H8 SING N N 87 CO7 N5 C24 SING Y N 88 CO7 C24 C25 SING Y N 89 CO7 C25 N7 SING N N 90 CO7 C25 N6 DOUB Y N 91 CO7 N7 HN6 SING N N 92 CO7 N7 HN6A SING N N 93 CO7 N1 H39 SING N N 94 CO7 N2 H40 SING N N 95 # 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 CO7 SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O)/C=C/C" CO7 SMILES_CANONICAL CACTVS 3.370 "C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2cnc3c(N)ncnc23" CO7 SMILES CACTVS 3.370 "CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O)n2cnc3c(N)ncnc23" CO7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)O)O)O" CO7 SMILES "OpenEye OEToolkits" 1.7.0 "CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)OP(=O)(O)O)O)O" CO7 InChI InChI 1.03 ;InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-18(35)19(48-50(38,39)40)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1 ; CO7 InChIKey InChI 1.03 BOZMQGABFDQJEL-PAXLJYGASA-N # 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 CO7 "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-but-2-enethioate (non-preferred name) ; CO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-but-2-enethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CO7 "Create component" 2007-11-08 RCSB CO7 "Modify synonyms" 2011-02-21 RCSB CO7 "Modify aromatic_flag" 2011-06-04 RCSB CO7 "Modify descriptor" 2011-06-04 RCSB #