data_SCD # _chem_comp.id SCD _chem_comp.name "SUCCINYL(CARBADETHIA)-COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C26 H42 N7 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 849.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCD _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 5REQ _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 SCD C8 C8 C 0 1 Y N N 15.690 132.602 1.165 3.803 0.794 -4.438 C8 SCD 1 SCD N9 N9 N 0 1 Y N N 16.915 133.187 1.048 3.505 0.903 -5.764 N9 SCD 2 SCD C4 C4 C 0 1 Y N N 17.106 133.851 2.257 4.639 1.332 -6.406 C4 SCD 3 SCD C5 C5 C 0 1 Y N N 15.967 133.616 3.006 5.617 1.480 -5.407 C5 SCD 4 SCD N7 N7 N 0 1 Y N N 15.091 132.828 2.321 5.042 1.132 -4.231 N7 SCD 5 SCD N3 N3 N 0 1 Y N N 18.169 134.598 2.629 4.953 1.620 -7.665 N3 SCD 6 SCD C2 C2 C 0 1 Y N N 18.019 135.088 3.827 6.165 2.028 -7.978 C2 SCD 7 SCD N1 N1 N 0 1 Y N N 16.956 134.929 4.681 7.118 2.177 -7.076 N1 SCD 8 SCD C6 C6 C 0 1 Y N N 15.891 134.187 4.287 6.896 1.919 -5.791 C6 SCD 9 SCD N6 N6 N 0 1 N N N 14.875 134.054 5.132 7.901 2.077 -4.853 N6 SCD 10 SCD "C1'" "C1'" C 0 1 N N R 17.814 133.105 -0.113 2.213 0.611 -6.389 "C1'" SCD 11 SCD "C2'" "C2'" C 0 1 N N R 18.564 131.785 -0.207 2.096 -0.896 -6.729 "C2'" SCD 12 SCD "O2'" "O2'" O 0 1 N N N 19.721 131.758 0.644 2.668 -1.176 -8.008 "O2'" SCD 13 SCD "C3'" "C3'" C 0 1 N N S 18.939 131.745 -1.690 0.559 -1.105 -6.753 "C3'" SCD 14 SCD "O3'" "O3'" O 0 1 N N N 20.035 132.556 -2.108 0.069 -1.058 -8.095 "O3'" SCD 15 SCD "C4'" "C4'" C 0 1 N N R 17.627 132.242 -2.292 0.008 0.074 -5.928 "C4'" SCD 16 SCD "O4'" "O4'" O 0 1 N N N 17.066 133.164 -1.306 1.135 0.830 -5.454 "O4'" SCD 17 SCD "C5'" "C5'" C 0 1 N N N 16.624 131.159 -2.595 -0.799 -0.453 -4.741 "C5'" SCD 18 SCD "O5'" "O5'" O 0 1 N N N 16.135 130.582 -1.380 -1.300 0.646 -3.979 "O5'" SCD 19 SCD P1 P1 P 0 1 N N S 16.271 128.993 -1.169 -2.135 0.020 -2.753 P1 SCD 20 SCD O11 O11 O 0 1 N N N 15.951 128.610 0.204 -1.244 -0.826 -1.930 O11 SCD 21 SCD O12 O12 O 0 1 N N N 17.640 128.590 -1.558 -3.345 -0.872 -3.328 O12 SCD 22 SCD O6 O6 O 0 1 N N N 15.170 128.451 -2.200 -2.731 1.211 -1.847 O6 SCD 23 SCD P2 P2 P 0 1 N N R 15.219 127.540 -3.525 -3.550 0.517 -0.647 P2 SCD 24 SCD O21 O21 O 0 1 N N N 15.905 128.244 -4.619 -2.638 -0.338 0.143 O21 SCD 25 SCD O22 O22 O 0 1 N N N 13.846 127.169 -3.901 -4.736 -0.384 -1.258 O22 SCD 26 SCD O7 O7 O 0 1 N N N 16.044 126.343 -3.275 -4.177 1.655 0.302 O7 SCD 27 SCD CPB CPB C 0 1 N N N 15.306 125.303 -2.644 -4.888 0.980 1.342 CPB SCD 28 SCD CPA CPA C 0 1 N N N 16.325 124.186 -2.389 -5.511 2.010 2.286 CPA SCD 29 SCD CP7 CP7 C 0 1 N N R 16.593 123.576 -3.770 -6.273 1.288 3.399 CP7 SCD 30 SCD CP9 CP9 C 0 1 N N N 15.796 123.087 -1.490 -4.407 2.873 2.900 CP9 SCD 31 SCD CP8 CP8 C 0 1 N N N 17.693 124.634 -1.831 -6.478 2.901 1.502 CP8 SCD 32 SCD OP3 OP3 O 0 1 N N N 17.320 122.364 -3.621 -7.388 0.591 2.839 OP3 SCD 33 SCD CP6 CP6 C 0 1 N N N 15.269 123.243 -4.504 -5.355 0.304 4.078 CP6 SCD 34 SCD OP2 OP2 O 0 1 N N N 14.659 124.186 -5.032 -5.518 -0.887 3.917 OP2 SCD 35 SCD NP2 NP2 N 0 1 N N N 14.947 121.960 -4.517 -4.353 0.747 4.863 NP2 SCD 36 SCD CP5 CP5 C 0 1 N N N 13.662 121.626 -5.271 -3.512 -0.208 5.587 CP5 SCD 37 SCD CP4 CP4 C 0 1 N N N 13.712 120.168 -5.745 -2.460 0.550 6.398 CP4 SCD 38 SCD CP3 CP3 C 0 1 N N N 12.481 119.761 -6.533 -1.594 -0.432 7.143 CP3 SCD 39 SCD OP1 OP1 O 0 1 N N N 11.695 120.616 -6.962 -1.799 -1.623 7.035 OP1 SCD 40 SCD NP1 NP1 N 0 1 N N N 12.334 118.460 -6.705 -0.592 0.010 7.928 NP1 SCD 41 SCD CP2 CP2 C 0 1 N N N 11.133 117.941 -7.494 0.248 -0.945 8.652 CP2 SCD 42 SCD CP1 CP1 C 0 1 N N N 11.104 116.409 -7.224 1.301 -0.186 9.463 CP1 SCD 43 SCD P3 P3 P 0 1 N N N 21.537 131.991 -2.219 -0.659 -2.466 -8.373 P3 SCD 44 SCD O31 O31 O 0 1 N N N 22.080 131.691 -0.893 -1.772 -2.645 -7.414 O31 SCD 45 SCD O32 O32 O 0 1 N N N 22.344 133.028 -2.897 -1.239 -2.482 -9.875 O32 SCD 46 SCD O33 O33 O 0 1 N N N 21.357 130.699 -3.146 0.401 -3.664 -8.194 O33 SCD 47 SCD CPS CPS C 0 1 N N N 9.879 115.755 -7.788 2.179 -1.184 10.219 CPS SCD 48 SCD CS1 CS1 C 0 1 N N N 9.779 114.269 -7.550 3.216 -0.437 11.018 CS1 SCD 49 SCD OS1 OS1 O 0 1 N N N 10.719 113.557 -7.294 3.248 0.769 10.985 OS1 SCD 50 SCD CS2 CS2 C 0 1 N N N 8.395 113.686 -7.678 4.212 -1.195 11.856 CS2 SCD 51 SCD CS3 CS3 C 0 1 N N N 8.449 112.194 -7.373 5.144 -0.206 12.560 CS3 SCD 52 SCD CS4 CS4 C 0 1 N N N 9.190 111.458 -8.457 6.140 -0.965 13.398 CS4 SCD 53 SCD OS4 OS4 O 0 1 N N N 9.767 110.343 -8.203 6.108 -2.172 13.431 OS4 SCD 54 SCD OS5 OS5 O 0 1 N N N 9.293 111.915 -9.644 7.064 -0.299 14.110 OS5 SCD 55 SCD H8 H8 H 0 1 N N N 15.216 131.989 0.379 3.112 0.473 -3.672 H8 SCD 56 SCD H2 H2 H 0 1 N N N 18.878 135.698 4.150 6.388 2.250 -9.011 H2 SCD 57 SCD HN61 1HN6 H 0 0 N N N 14.819 134.468 6.062 8.779 2.381 -5.130 HN61 SCD 58 SCD HN62 2HN6 H 0 0 N N N 14.725 133.052 5.251 7.727 1.885 -3.918 HN62 SCD 59 SCD "H1'" "H1'" H 0 1 N N N 18.527 133.951 0.017 2.075 1.218 -7.284 "H1'" SCD 60 SCD "H2'" "H2'" H 0 1 N N N 17.967 130.905 0.129 2.561 -1.506 -5.955 "H2'" SCD 61 SCD "HO2'" "'HO2" H 0 0 N N N 20.189 130.933 0.585 3.604 -0.939 -7.954 "HO2'" SCD 62 SCD "H3'" "H3'" H 0 1 N N N 19.306 130.738 -1.998 0.296 -2.053 -6.285 "H3'" SCD 63 SCD "H4'" "H4'" H 0 1 N N N 17.843 132.712 -3.279 -0.622 0.702 -6.556 "H4'" SCD 64 SCD "H5'1" "1H5'" H 0 0 N N N 15.795 131.528 -3.243 -0.159 -1.071 -4.111 "H5'1" SCD 65 SCD "H5'2" "2H5'" H 0 0 N N N 17.040 130.387 -3.284 -1.634 -1.051 -5.107 "H5'2" SCD 66 SCD H12 H12 H 0 1 N N N 17.720 127.651 -1.433 -3.900 -0.283 -3.857 H12 SCD 67 SCD H22 H22 H 0 1 N N N 13.874 126.631 -4.683 -5.307 0.210 -1.765 H22 SCD 68 SCD HPB1 1HPB H 0 0 N N N 14.758 125.630 -1.729 -4.199 0.346 1.900 HPB1 SCD 69 SCD HPB2 2HPB H 0 0 N N N 14.410 124.972 -3.220 -5.675 0.365 0.904 HPB2 SCD 70 SCD HP7 HP7 H 0 1 N N N 17.170 124.323 -4.363 -6.628 2.016 4.128 HP7 SCD 71 SCD HP91 1HP9 H 0 0 N N N 16.537 122.274 -1.304 -3.653 2.230 3.352 HP91 SCD 72 SCD HP92 2HP9 H 0 0 N N N 15.420 123.508 -0.528 -3.947 3.482 2.122 HP92 SCD 73 SCD HP93 3HP9 H 0 0 N N N 14.843 122.670 -1.892 -4.836 3.523 3.663 HP93 SCD 74 SCD HP81 1HP8 H 0 0 N N N 18.434 123.821 -1.645 -7.301 2.296 1.121 HP81 SCD 75 SCD HP82 2HP8 H 0 0 N N N 18.138 125.408 -2.498 -6.871 3.677 2.159 HP82 SCD 76 SCD HP83 3HP8 H 0 0 N N N 17.545 125.231 -0.901 -5.951 3.363 0.668 HP83 SCD 77 SCD HOP3 3HOP H 0 0 N N N 17.486 121.986 -4.476 -7.030 -0.041 2.201 HOP3 SCD 78 SCD HNP2 2HNP H 0 0 N N N 15.584 121.332 -4.026 -4.190 1.699 4.949 HNP2 SCD 79 SCD HP51 1HP5 H 0 0 N N N 12.750 121.841 -4.666 -4.132 -0.800 6.260 HP51 SCD 80 SCD HP52 2HP5 H 0 0 N N N 13.468 122.335 -6.109 -3.016 -0.867 4.875 HP52 SCD 81 SCD HP41 1HP4 H 0 0 N N N 14.641 119.969 -6.327 -1.840 1.143 5.725 HP41 SCD 82 SCD HP42 2HP4 H 0 0 N N N 13.883 119.475 -4.887 -2.956 1.210 7.110 HP42 SCD 83 SCD HNP1 1HNP H 0 0 N N N 13.075 117.910 -6.271 -0.429 0.963 8.014 HNP1 SCD 84 SCD HP21 1HP2 H 0 0 N N N 10.176 118.460 -7.252 -0.371 -1.537 9.325 HP21 SCD 85 SCD HP22 2HP2 H 0 0 N N N 11.154 118.208 -8.576 0.744 -1.604 7.940 HP22 SCD 86 SCD HP11 1HP1 H 0 0 N N N 12.031 115.916 -7.598 1.920 0.406 8.790 HP11 SCD 87 SCD HP12 2HP1 H 0 0 N N N 11.212 116.189 -6.136 0.805 0.473 10.175 HP12 SCD 88 SCD H32 H32 H 0 1 N N N 23.231 132.694 -2.962 -1.666 -3.341 -10.001 H32 SCD 89 SCD H33 H33 H 0 1 N N N 22.244 130.365 -3.211 1.107 -3.510 -8.837 H33 SCD 90 SCD HPS1 1HPS H 0 0 N N N 8.962 116.266 -7.411 1.560 -1.777 10.892 HPS1 SCD 91 SCD HPS2 2HPS H 0 0 N N N 9.792 115.976 -8.877 2.675 -1.844 9.507 HPS2 SCD 92 SCD HS21 1HS2 H 0 0 N N N 7.650 114.220 -7.043 3.682 -1.788 12.602 HS21 SCD 93 SCD HS22 2HS2 H 0 0 N N N 7.936 113.898 -8.672 4.798 -1.855 11.217 HS22 SCD 94 SCD HS31 1HS3 H 0 0 N N N 8.882 111.993 -6.365 5.674 0.386 11.814 HS31 SCD 95 SCD HS32 2HS3 H 0 0 N N N 7.432 111.768 -7.204 4.558 0.453 13.199 HS32 SCD 96 SCD HOS5 5HOS H 0 0 N N N 9.760 111.450 -10.328 7.703 -0.786 14.648 HOS5 SCD 97 # 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 SCD C8 N9 SING Y N 1 SCD C8 N7 DOUB Y N 2 SCD C8 H8 SING N N 3 SCD N9 C4 SING Y N 4 SCD N9 "C1'" SING N N 5 SCD C4 C5 SING Y N 6 SCD C4 N3 DOUB Y N 7 SCD C5 N7 SING Y N 8 SCD C5 C6 DOUB Y N 9 SCD N3 C2 SING Y N 10 SCD C2 N1 DOUB Y N 11 SCD C2 H2 SING N N 12 SCD N1 C6 SING Y N 13 SCD C6 N6 SING N N 14 SCD N6 HN61 SING N N 15 SCD N6 HN62 SING N N 16 SCD "C1'" "C2'" SING N N 17 SCD "C1'" "O4'" SING N N 18 SCD "C1'" "H1'" SING N N 19 SCD "C2'" "O2'" SING N N 20 SCD "C2'" "C3'" SING N N 21 SCD "C2'" "H2'" SING N N 22 SCD "O2'" "HO2'" SING N N 23 SCD "C3'" "O3'" SING N N 24 SCD "C3'" "C4'" SING N N 25 SCD "C3'" "H3'" SING N N 26 SCD "O3'" P3 SING N N 27 SCD "C4'" "O4'" SING N N 28 SCD "C4'" "C5'" SING N N 29 SCD "C4'" "H4'" SING N N 30 SCD "C5'" "O5'" SING N N 31 SCD "C5'" "H5'1" SING N N 32 SCD "C5'" "H5'2" SING N N 33 SCD "O5'" P1 SING N N 34 SCD P1 O11 DOUB N N 35 SCD P1 O12 SING N N 36 SCD P1 O6 SING N N 37 SCD O12 H12 SING N N 38 SCD O6 P2 SING N N 39 SCD P2 O21 DOUB N N 40 SCD P2 O22 SING N N 41 SCD P2 O7 SING N N 42 SCD O22 H22 SING N N 43 SCD O7 CPB SING N N 44 SCD CPB CPA SING N N 45 SCD CPB HPB1 SING N N 46 SCD CPB HPB2 SING N N 47 SCD CPA CP7 SING N N 48 SCD CPA CP9 SING N N 49 SCD CPA CP8 SING N N 50 SCD CP7 OP3 SING N N 51 SCD CP7 CP6 SING N N 52 SCD CP7 HP7 SING N N 53 SCD CP9 HP91 SING N N 54 SCD CP9 HP92 SING N N 55 SCD CP9 HP93 SING N N 56 SCD CP8 HP81 SING N N 57 SCD CP8 HP82 SING N N 58 SCD CP8 HP83 SING N N 59 SCD OP3 HOP3 SING N N 60 SCD CP6 OP2 DOUB N N 61 SCD CP6 NP2 SING N N 62 SCD NP2 CP5 SING N N 63 SCD NP2 HNP2 SING N N 64 SCD CP5 CP4 SING N N 65 SCD CP5 HP51 SING N N 66 SCD CP5 HP52 SING N N 67 SCD CP4 CP3 SING N N 68 SCD CP4 HP41 SING N N 69 SCD CP4 HP42 SING N N 70 SCD CP3 OP1 DOUB N N 71 SCD CP3 NP1 SING N N 72 SCD NP1 CP2 SING N N 73 SCD NP1 HNP1 SING N N 74 SCD CP2 CP1 SING N N 75 SCD CP2 HP21 SING N N 76 SCD CP2 HP22 SING N N 77 SCD CP1 CPS SING N N 78 SCD CP1 HP11 SING N N 79 SCD CP1 HP12 SING N N 80 SCD P3 O31 DOUB N N 81 SCD P3 O32 SING N N 82 SCD P3 O33 SING N N 83 SCD O32 H32 SING N N 84 SCD O33 H33 SING N N 85 SCD CPS CS1 SING N N 86 SCD CPS HPS1 SING N N 87 SCD CPS HPS2 SING N N 88 SCD CS1 OS1 DOUB N N 89 SCD CS1 CS2 SING N N 90 SCD CS2 CS3 SING N N 91 SCD CS2 HS21 SING N N 92 SCD CS2 HS22 SING N N 93 SCD CS3 CS4 SING N N 94 SCD CS3 HS31 SING N N 95 SCD CS3 HS32 SING N N 96 SCD CS4 OS4 DOUB N N 97 SCD CS4 OS5 SING N N 98 SCD OS5 HOS5 SING N N 99 # 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 SCD SMILES ACDLabs 10.04 "O=C(O)CCC(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" SCD 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)NCCCC(=O)CCC(O)=O" SCD 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)NCCCC(=O)CCC(O)=O" SCD 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)NCCCC(=O)CCC(=O)O)O" SCD 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)NCCCC(=O)CCC(=O)O)O" SCD InChI InChI 1.03 ;InChI=1S/C26H42N7O19P3/c1-26(2,21(39)24(40)29-9-7-16(35)28-8-3-4-14(34)5-6-17(36)37)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,38-39H,3-11H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1 ; SCD InChIKey InChI 1.03 WPCFLGXXWJIJOV-ZMHDXICWSA-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 SCD "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,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-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)" SCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[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]-4-oxo-heptanoic 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 SCD "Create component" 1999-07-08 RCSB SCD "Modify descriptor" 2011-06-04 RCSB #