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                         None 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 R 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 S 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 22.502 40.556 62.113 12.219 -8.604 1.196  HA4    CO7 56 
CO7 HA4A   HA4A   H 0 0 N N N 23.993 41.405 62.645 10.790 -9.109 2.130  HA4A   CO7 57 
CO7 HA4B   HA4B   H 0 0 N N N 23.696 39.707 63.152 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 21.161 43.547 68.658 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 20.260 41.647 70.359 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 17.491 45.480 68.890 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 15.944 44.659 67.110 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 11.992 41.495 70.528 3.950  7.161  -0.915 HOP3   CO7 68 
CO7 HP8    HP8    H 0 1 N N N 14.051 40.275 72.469 2.300  5.993  -3.959 HP8    CO7 69 
CO7 HP8A   HP8A   H 0 0 N N N 14.940 41.795 72.114 0.850  5.651  -2.987 HP8A   CO7 70 
CO7 HP8B   HP8B   H 0 0 N N N 13.163 41.713 71.863 1.895  7.030  -2.571 HP8B   CO7 71 
CO7 HP9    HP9    H 0 1 N N N 15.942 40.658 68.920 3.079  3.000  -1.789 HP9    CO7 72 
CO7 HP9A   HP9A   H 0 0 N N N 16.313 41.556 70.431 1.521  3.385  -2.560 HP9A   CO7 73 
CO7 HP9B   HP9B   H 0 0 N N N 16.289 39.760 70.436 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 12.691 39.308 70.615 2.287  6.267  -0.272 HPBA   CO7 76 
CO7 HO22   HO22   H 0 0 N N N 15.637 36.447 68.826 -0.646 6.945  0.714  HO22   CO7 77 
CO7 HO12   HO12   H 0 0 N N N 11.323 34.947 66.677 -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 8.313  35.723 68.728 -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 6.507  34.112 69.171 -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 4.904  32.623 75.238 -9.965 -4.254 0.400  HO33   CO7 85 
CO7 HO31   HO31   H 0 0 N N N 6.391  30.837 72.731 -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 5.116  40.389 77.449 -2.156 -6.245 -0.930 HN6    CO7 90 
CO7 HN6A   HN6A   H 0 0 N N N 5.864  40.960 76.114 -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 N N 79 
CO7 C21 C24    DOUB N 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 Y N 84 
CO7 C23 N3     SING Y N 85 
CO7 C23 N5     DOUB N N 86 
CO7 C23 H8     SING Y N 87 
CO7 N5  C24    SING Y N 88 
CO7 C24 C25    SING N N 89 
CO7 C25 N7     SING Y N 90 
CO7 C25 N6     DOUB Y N 91 
CO7 N7  HN6    SING N N 92 
CO7 N7  HN6A   SING Y 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              10.04 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 InChI            InChI                1.02b 
;InChI=1/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/f/h27-28,38-39,41,43H,26H2
;
CO7 InChIKey         InChI                1.02b BOZMQGABFDQJEL-DGDXKRCYDP 
CO7 SMILES_CANONICAL CACTVS               3.341 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               3.341 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" 1.5.0 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" 1.5.0 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 
# 
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              10.04 
;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 (non-preferred name)
;
CO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"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" 
# 
