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 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 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 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" SCO InChI InChI 1.03 ;InChI=1S/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 ; SCO InChIKey InChI 1.03 WZEXTLJNSXEEHK-ITIYDSSPSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SCO "Create component" 2001-12-07 RCSB SCO "Modify descriptor" 2011-06-04 RCSB #