data_SCO
# 
_chem_comp.id                                    SCO 
_chem_comp.name                                  SUCCINAMIDE-COA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H41 N8 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-12-07 
_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                        850.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KGQ 
_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 
SCO N1     N1   N 0 1 Y N N 57.200 86.272 20.090 6.991  2.323  -7.195 N1     SCO 1  
SCO C2     C2   C 0 1 Y N N 57.187 86.404 21.448 6.037  2.123  -8.085 C2     SCO 2  
SCO N3     N3   N 0 1 Y N N 57.824 87.232 22.173 4.841  1.683  -7.752 N3     SCO 3  
SCO C4     C4   C 0 1 Y N N 58.597 88.039 21.430 4.547  1.415  -6.484 C4     SCO 4  
SCO C5     C5   C 0 1 Y N N 58.736 88.079 20.051 5.528  1.617  -5.498 C5     SCO 5  
SCO C6     C6   C 0 1 Y N N 57.965 87.125 19.334 6.788  2.088  -5.902 C6     SCO 6  
SCO N6     N6   N 0 1 N N N 57.947 87.008 17.998 7.795  2.301  -4.977 N6     SCO 7  
SCO N7     N7   N 0 1 Y N N 59.622 89.051 19.693 4.974  1.279  -4.309 N7     SCO 8  
SCO C8     C8   C 0 1 Y N N 59.995 89.582 20.837 3.744  0.896  -4.497 C8     SCO 9  
SCO N9     N9   N 0 1 Y N N 59.381 89.004 21.912 3.433  0.965  -5.822 N9     SCO 10 
SCO "C1'"  C1*  C 0 1 N N R 59.578 89.404 23.280 2.146  0.617  -6.429 "C1'"  SCO 11 
SCO "C2'"  C2*  C 0 1 N N R 60.917 88.941 23.758 2.075  -0.901 -6.733 "C2'"  SCO 12 
SCO O2     O2   O 0 1 N N N 60.850 87.577 24.230 2.645  -1.192 -8.011 O2     SCO 13 
SCO "C3'"  C3*  C 0 1 N N S 61.275 89.924 24.874 0.545  -1.160 -6.739 "C3'"  SCO 14 
SCO O3     O3   O 0 1 N N N 60.767 89.489 26.151 0.043  -1.160 -8.077 O3     SCO 15 
SCO P3     P3   P 0 1 N N N 61.102 90.353 27.416 -0.641 -2.597 -8.317 P3     SCO 16 
SCO O7     O7   O 0 1 N N N 61.432 91.737 26.983 -1.232 -2.667 -9.813 O7     SCO 17 
SCO O8     O8   O 0 1 N N N 62.160 89.654 28.180 0.458  -3.755 -8.120 O8     SCO 18 
SCO O9     O9   O 0 1 N N N 59.910 90.395 28.298 -1.739 -2.789 -7.344 O9     SCO 19 
SCO "C4'"  C4*  C 0 1 N N R 60.653 91.177 24.276 -0.036 0.019  -5.937 "C4'"  SCO 20 
SCO O4     O4   O 0 1 N N N 59.625 90.797 23.343 1.068  0.823  -5.490 O4     SCO 21 
SCO "C5'"  C5*  C 0 1 N N N 61.667 91.935 23.448 -0.817 -0.506 -4.731 "C5'"  SCO 22 
SCO O5     O5   O 0 1 N N N 62.092 91.035 22.389 -1.347 0.594  -3.989 O5     SCO 23 
SCO P1     P1   P 0 1 N N R 63.508 91.211 21.654 -2.152 -0.028 -2.742 P1     SCO 24 
SCO "O1'"  O1*  O 0 1 N N N 63.955 89.959 20.992 -1.146 -0.898 -1.834 "O1'"  SCO 25 
SCO "O2'"  O2*  O 0 1 N N N 64.515 91.743 22.601 -3.241 -0.897 -3.243 "O2'"  SCO 26 
SCO "O3'"  O3*  O 0 1 N N N 63.229 92.324 20.600 -2.779 1.162  -1.859 "O3'"  SCO 27 
SCO P2     P2   P 0 1 N N R 63.320 92.457 18.941 -3.565 0.470  -0.636 P2     SCO 28 
SCO "O4'"  O4*  O 0 1 N N N 64.201 91.442 18.338 -2.619 -0.336 0.165  "O4'"  SCO 29 
SCO "O5'"  O5*  O 0 1 N N N 63.718 93.820 18.545 -4.726 -0.482 -1.216 "O5'"  SCO 30 
SCO "O6'"  O6*  O 0 1 N N N 61.772 92.195 18.594 -4.221 1.610  0.292  "O6'"  SCO 31 
SCO C11    C11  C 0 1 N N N 61.527 90.847 18.027 -4.901 0.936  1.353  C11    SCO 32 
SCO C12    C12  C 0 1 N N N 60.760 90.851 16.696 -5.550 1.968  2.279  C12    SCO 33 
SCO C13    C13  C 0 1 N N N 59.389 91.503 16.901 -4.470 2.880  2.863  C13    SCO 34 
SCO C14    C14  C 0 1 N N N 61.479 91.627 15.597 -6.551 2.808  1.483  C14    SCO 35 
SCO C15    C15  C 0 1 N N R 60.575 89.440 16.231 -6.279 1.247  3.415  C15    SCO 36 
SCO O10    O10  O 0 1 N N N 59.918 88.639 17.229 -7.375 0.502  2.881  O10    SCO 37 
SCO C9     C9   C 0 1 N N N 59.712 89.527 15.007 -5.324 0.309  4.108  C9     SCO 38 
SCO O11    O11  O 0 1 N N N 58.487 89.514 15.093 -5.449 -0.889 3.976  O11    SCO 39 
SCO N8     N8   N 0 1 N N N 60.362 89.613 13.861 -4.331 0.803  4.874  N8     SCO 40 
SCO C27    C27  C 0 1 N N N 59.679 89.660 12.571 -3.453 -0.108 5.612  C27    SCO 41 
SCO C26    C26  C 0 1 N N N 59.519 88.269 11.979 -2.420 0.702  6.396  C26    SCO 42 
SCO C25    C25  C 0 1 N N N 58.932 88.341 10.583 -1.517 -0.234 7.156  C25    SCO 43 
SCO O12    O12  O 0 1 N N N 57.775 88.706 10.397 -1.683 -1.433 7.078  O12    SCO 44 
SCO N34    N34  N 0 1 N N N 59.781 88.022 9.646  -0.524 0.259  7.922  N34    SCO 45 
SCO C33    C33  C 0 1 N N N 59.410 88.018 8.261  0.353  -0.652 8.660  C33    SCO 46 
SCO C32    C32  C 0 1 N N N 59.734 86.629 7.751  1.387  0.159  9.444  C32    SCO 47 
SCO N31    N31  N 0 1 N N N 60.792 86.638 6.799  2.265  -0.752 10.183 N31    SCO 48 
SCO C42    C42  C 0 1 N N N 59.148 85.364 5.484  4.161  -1.195 11.708 C42    SCO 49 
SCO C41    C41  C 0 1 N N N 60.545 86.088 5.586  3.258  -0.258 10.948 C41    SCO 50 
SCO O41    O41  O 0 1 N N N 61.385 86.123 4.567  3.424  0.940  11.026 O41    SCO 51 
SCO C43    C43  C 0 1 N N N 58.738 84.932 4.032  5.194  -0.384 12.492 C43    SCO 52 
SCO C44    C44  C 0 1 N N N 57.281 84.510 3.812  6.097  -1.322 13.252 C44    SCO 53 
SCO O44    O44  O 0 1 N N N 56.895 84.531 2.643  7.086  -0.830 14.014 O44    SCO 54 
SCO O45    O45  O 0 1 N N N 56.548 84.135 4.823  5.931  -2.516 13.174 O45    SCO 55 
SCO HC2    HC2  H 0 1 N N N 56.560 85.732 22.058 6.244  2.327  -9.125 HC2    SCO 56 
SCO HN61   1HN6 H 0 0 N N N 58.515 87.641 17.436 8.661  2.626  -5.269 HN61   SCO 57 
SCO HN62   2HN6 H 0 0 N N N 56.980 87.063 17.677 7.635  2.125  -4.037 HN62   SCO 58 
SCO HC8    HC8  H 0 1 N N N 60.727 90.405 20.888 3.070  0.571  -3.718 HC8    SCO 59 
SCO HC1    HC1  H 0 1 N N N 58.750 88.975 23.892 1.981  1.198  -7.336 HC1    SCO 60 
SCO "HC2'" *HC2 H 0 0 N N N 61.689 88.932 22.954 2.565  -1.478 -5.950 "HC2'" SCO 61 
SCO H02    H02  H 0 1 N N N 61.700 87.282 24.533 3.573  -0.924 -7.970 H02    SCO 62 
SCO HC3    HC3  H 0 1 N N N 62.352 90.054 25.130 0.316  -2.105 -6.247 HC3    SCO 63 
SCO H07    H07  H 0 1 N N N 61.635 92.260 27.749 -1.632 -3.541 -9.915 H07    SCO 64 
SCO HO8    HO8  H 0 1 N N N 62.363 90.177 28.946 1.154  -3.594 -8.772 HO8    SCO 65 
SCO HC4    HC4  H 0 1 N N N 60.268 91.794 25.121 -0.692 0.612  -6.573 HC4    SCO 66 
SCO HC51   1HC5 H 0 0 N N N 61.286 92.912 23.070 -0.152 -1.088 -4.093 HC51   SCO 67 
SCO HC52   2HC5 H 0 0 N N N 62.514 92.339 24.049 -1.635 -1.139 -5.076 HC52   SCO 68 
SCO H01    H01  H 0 1 N N N 64.793 90.063 20.557 -0.454 -0.296 -1.530 H01    SCO 69 
SCO HO5    HO5  H 0 1 N N N 63.769 93.895 17.599 -5.320 0.081  -1.731 HO5    SCO 70 
SCO H111   1H11 H 0 0 N N N 62.486 90.288 17.922 -4.188 0.338  1.920  H111   SCO 71 
SCO H112   2H11 H 0 0 N N N 61.009 90.198 18.772 -5.671 0.287  0.937  H112   SCO 72 
SCO H131   1H13 H 0 0 N N N 58.832 91.505 15.934 -3.691 2.272  3.324  H131   SCO 73 
SCO H132   2H13 H 0 0 N N N 58.809 91.017 17.720 -4.035 3.485  2.067  H132   SCO 74 
SCO H133   3H13 H 0 0 N N N 59.468 92.522 17.345 -4.913 3.533  3.615  H133   SCO 75 
SCO H141   1H14 H 0 0 N N N 60.922 91.629 14.630 -7.358 2.168  1.124  H141   SCO 76 
SCO H142   2H14 H 0 0 N N N 61.707 92.666 15.928 -6.964 3.586  2.125  H142   SCO 77 
SCO H143   3H14 H 0 0 N N N 62.518 91.248 15.456 -6.046 3.268  0.634  H143   SCO 78 
SCO H15    H15  H 0 1 N N N 61.559 88.959 16.026 -6.651 1.980  4.130  H15    SCO 79 
SCO H10    H10  H 0 1 N N N 59.800 87.743 16.933 -7.002 -0.133 2.254  H10    SCO 80 
SCO HN8    HN8  H 0 1 N N N 61.375 89.642 13.970 -4.198 1.761  4.936  HN8    SCO 81 
SCO H271   1H27 H 0 0 N N N 58.699 90.187 12.645 -4.048 -0.704 6.304  H271   SCO 82 
SCO H272   2H27 H 0 0 N N N 60.192 90.350 11.861 -2.942 -0.767 4.911  H272   SCO 83 
SCO H261   1H26 H 0 0 N N N 60.478 87.701 11.993 -1.825 1.299  5.704  H261   SCO 84 
SCO H262   2H26 H 0 0 N N N 58.920 87.604 12.644 -2.931 1.362  7.097  H262   SCO 85 
SCO H34    H34  H 0 1 N N N 60.711 87.781 9.987  -0.390 1.218  7.984  H34    SCO 86 
SCO H331   1H33 H 0 0 N N N 58.352 88.323 8.081  -0.241 -1.248 9.352  H331   SCO 87 
SCO H332   2H33 H 0 0 N N N 59.887 88.833 7.668  0.865  -1.311 7.959  H332   SCO 88 
SCO H321   1H32 H 0 0 N N N 59.955 85.932 8.592  1.982  0.755  8.752  H321   SCO 89 
SCO H322   2H32 H 0 0 N N N 58.826 86.128 7.340  0.875  0.818  10.145 H322   SCO 90 
SCO H31    H31  H 0 1 N N N 61.714 87.033 6.983  2.131  -1.711 10.120 H31    SCO 91 
SCO H421   1H42 H 0 0 N N N 59.115 84.487 6.172  3.566  -1.792 12.400 H421   SCO 92 
SCO H422   2H42 H 0 0 N N N 58.350 85.996 5.939  4.672  -1.855 11.007 H422   SCO 93 
SCO H431   1H43 H 0 0 N N N 59.000 85.744 3.315  5.789  0.211  11.800 H431   SCO 94 
SCO H432   2H43 H 0 0 N N N 59.416 84.119 3.681  4.683  0.274  13.193 H432   SCO 95 
SCO H44    H44  H 0 1 N N N 55.992 84.269 2.506  7.666  -1.431 14.502 H44    SCO 96 
# 
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 
SCO N1    C2     DOUB Y N 1  
SCO N1    C6     SING Y N 2  
SCO C2    N3     SING Y N 3  
SCO C2    HC2    SING N N 4  
SCO N3    C4     DOUB Y N 5  
SCO C4    C5     SING Y N 6  
SCO C4    N9     SING Y N 7  
SCO C5    C6     DOUB Y N 8  
SCO C5    N7     SING Y N 9  
SCO C6    N6     SING N N 10 
SCO N6    HN61   SING N N 11 
SCO N6    HN62   SING N N 12 
SCO N7    C8     DOUB Y N 13 
SCO C8    N9     SING Y N 14 
SCO C8    HC8    SING N N 15 
SCO N9    "C1'"  SING N N 16 
SCO "C1'" "C2'"  SING N N 17 
SCO "C1'" O4     SING N N 18 
SCO "C1'" HC1    SING N N 19 
SCO "C2'" O2     SING N N 20 
SCO "C2'" "C3'"  SING N N 21 
SCO "C2'" "HC2'" SING N N 22 
SCO O2    H02    SING N N 23 
SCO "C3'" O3     SING N N 24 
SCO "C3'" "C4'"  SING N N 25 
SCO "C3'" HC3    SING N N 26 
SCO O3    P3     SING N N 27 
SCO P3    O7     SING N N 28 
SCO P3    O8     SING N N 29 
SCO P3    O9     DOUB N N 30 
SCO O7    H07    SING N N 31 
SCO O8    HO8    SING N N 32 
SCO "C4'" O4     SING N N 33 
SCO "C4'" "C5'"  SING N N 34 
SCO "C4'" HC4    SING N N 35 
SCO "C5'" O5     SING N N 36 
SCO "C5'" HC51   SING N N 37 
SCO "C5'" HC52   SING N N 38 
SCO O5    P1     SING N N 39 
SCO P1    "O1'"  SING N N 40 
SCO P1    "O2'"  DOUB N N 41 
SCO P1    "O3'"  SING N N 42 
SCO "O1'" H01    SING N N 43 
SCO "O3'" P2     SING N N 44 
SCO P2    "O4'"  DOUB N N 45 
SCO P2    "O5'"  SING N N 46 
SCO P2    "O6'"  SING N N 47 
SCO "O5'" HO5    SING N N 48 
SCO "O6'" C11    SING N N 49 
SCO C11   C12    SING N N 50 
SCO C11   H111   SING N N 51 
SCO C11   H112   SING N N 52 
SCO C12   C13    SING N N 53 
SCO C12   C14    SING N N 54 
SCO C12   C15    SING N N 55 
SCO C13   H131   SING N N 56 
SCO C13   H132   SING N N 57 
SCO C13   H133   SING N N 58 
SCO C14   H141   SING N N 59 
SCO C14   H142   SING N N 60 
SCO C14   H143   SING N N 61 
SCO C15   O10    SING N N 62 
SCO C15   C9     SING N N 63 
SCO C15   H15    SING N N 64 
SCO O10   H10    SING N N 65 
SCO C9    O11    DOUB N N 66 
SCO C9    N8     SING N N 67 
SCO N8    C27    SING N N 68 
SCO N8    HN8    SING N N 69 
SCO C27   C26    SING N N 70 
SCO C27   H271   SING N N 71 
SCO C27   H272   SING N N 72 
SCO C26   C25    SING N N 73 
SCO C26   H261   SING N N 74 
SCO C26   H262   SING N N 75 
SCO C25   O12    DOUB N N 76 
SCO C25   N34    SING N N 77 
SCO N34   C33    SING N N 78 
SCO N34   H34    SING N N 79 
SCO C33   C32    SING N N 80 
SCO C33   H331   SING N N 81 
SCO C33   H332   SING N N 82 
SCO C32   N31    SING N N 83 
SCO C32   H321   SING N N 84 
SCO C32   H322   SING N N 85 
SCO N31   C41    SING N N 86 
SCO N31   H31    SING N N 87 
SCO C42   C41    SING N N 88 
SCO C42   C43    SING N N 89 
SCO C42   H421   SING N N 90 
SCO C42   H422   SING N N 91 
SCO C41   O41    DOUB N N 92 
SCO C43   C44    SING N N 93 
SCO C43   H431   SING N N 94 
SCO C43   H432   SING N N 95 
SCO C44   O44    SING N N 96 
SCO C44   O45    DOUB N N 97 
SCO O44   H44    SING N N 98 
# 
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 
SCO SMILES           ACDLabs              10.04 O=C(O)CCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
SCO InChI            InChI                1.02b 
;InChI=1/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18-,19-,20+,24-/m1/s1/f/h27-29,36,41-42,44,46H,26H2
;
SCO InChIKey         InChI                1.02b WZEXTLJNSXEEHK-KRSMTVSODH 
SCO SMILES_CANONICAL CACTVS               3.341 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)NCCNC(=O)CCC(O)=O 
SCO SMILES           CACTVS               3.341 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)NCCNC(=O)CCC(O)=O 
SCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@@](=O)(O)O[P@](=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)NCCNC(=O)CCC(=O)O)O 
SCO SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=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 
SCO "SYSTEMATIC NAME" ACDLabs              10.04 
"(3R,5R,9R)-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-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)" 
SCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylamino]-4-oxo-butanoic acid"            
# 
