data_TGC
# 
_chem_comp.id                                    TGC 
_chem_comp.name                                  3-thiaglutaryl-CoA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H40 N7 O19 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
"(3R,5S,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-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        899.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TGC 
_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        2R0N 
_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 
TGC P31    P31    P 0 1 N N R 72.452 6.897  37.220 3.720   -1.770 1.693  P31    TGC 1  
TGC O33    O33    O 0 1 N N N 72.015 5.545  36.850 4.432   -2.944 2.245  O33    TGC 2  
TGC O34    O34    O 0 1 N N N 73.557 7.074  38.217 3.165   -0.861 2.901  O34    TGC 3  
TGC O23    O23    O 0 1 N N N 72.792 7.630  35.854 4.733   -0.903 0.791  O23    TGC 4  
TGC C19    C19    C 0 1 N N N 73.259 8.959  35.866 5.980   -0.406 1.281  C19    TGC 5  
TGC C18    C18    C 0 1 N N R 74.801 9.384  36.001 6.690   0.372  0.171  C18    TGC 6  
TGC O22    O22    O 0 1 N N N 75.339 9.541  37.368 5.945   1.560  -0.147 O22    TGC 7  
TGC C15    C15    C 0 1 N N R 76.600 8.759  37.594 6.906   2.578  -0.499 C15    TGC 8  
TGC N9     N9     N 0 1 Y N N 76.958 8.620  39.016 6.322   3.913  -0.346 N9     TGC 9  
TGC C4     C4     C 0 1 Y N N 78.132 9.067  39.615 6.732   5.057  -0.984 C4     TGC 10 
TGC N3     N3     N 0 1 Y N N 79.189 9.725  38.977 7.684   5.351  -1.863 N3     TGC 11 
TGC C2     C2     C 0 1 Y N N 80.214 10.045 39.828 7.833   6.582  -2.303 C2     TGC 12 
TGC N1     N1     N 0 1 Y N N 80.275 9.791  41.161 7.061   7.576  -1.903 N1     TGC 13 
TGC C6     C6     C 0 1 Y N N 79.224 9.137  41.797 6.083   7.378  -1.026 C6     TGC 14 
TGC N6     N6     N 0 1 N N N 79.309 8.904  43.090 5.279   8.426  -0.613 N6     TGC 15 
TGC C5     C5     C 0 1 Y N N 78.033 8.725  40.973 5.884   6.080  -0.527 C5     TGC 16 
TGC N7     N7     N 0 1 Y N N 76.828 8.076  41.230 5.017   5.518  0.350  N7     TGC 17 
TGC C8     C8     C 0 1 Y N N 76.237 8.039  40.059 5.269   4.246  0.453  C8     TGC 18 
TGC C16    C16    C 0 1 N N R 76.199 7.623  36.637 8.052   2.363  0.522  C16    TGC 19 
TGC O20    O20    O 0 1 N N N 77.187 6.563  36.496 9.291   2.856  0.009  O20    TGC 20 
TGC C17    C17    C 0 1 N N S 75.868 8.319  35.327 8.083   0.821  0.654  C17    TGC 21 
TGC O21    O21    O 0 1 N N N 76.978 9.108  34.863 9.104   0.268  -0.180 O21    TGC 22 
TGC P39    P39    P 0 1 N N N 78.019 8.684  33.678 10.262  -0.702 0.378  P39    TGC 23 
TGC O40    O40    O 0 1 N N N 78.751 7.416  34.056 11.306  -1.026 -0.804 O40    TGC 24 
TGC O41    O41    O 0 1 N N N 77.275 8.427  32.400 10.970  -0.034 1.492  O41    TGC 25 
TGC O42    O42    O 0 1 N N N 79.023 9.817  33.526 9.605   -2.074 0.905  O42    TGC 26 
TGC O32    O32    O 0 1 N N N 71.322 7.741  37.864 2.486   -2.268 0.786  O32    TGC 27 
TGC P35    P35    P 0 1 N N S 69.934 7.848  37.151 1.337   -3.380 0.975  P35    TGC 28 
TGC O36    O36    O 0 1 N N N 69.961 8.446  35.784 1.917   -4.586 1.606  O36    TGC 29 
TGC O37    O37    O 0 1 N N N 69.244 6.488  37.008 0.170   -2.791 1.914  O37    TGC 30 
TGC O38    O38    O 0 1 N N N 69.236 8.802  38.268 0.725   -3.767 -0.463 O38    TGC 31 
TGC C46    C46    C 0 1 N N N 69.126 8.373  39.708 -0.243  -4.803 -0.643 C46    TGC 32 
TGC C45    C45    C 0 1 N N N 69.667 9.514  40.685 -0.609  -4.908 -2.125 C45    TGC 33 
TGC C53    C53    C 0 1 N N N 71.196 9.179  40.826 -1.192  -3.576 -2.602 C53    TGC 34 
TGC C57    C57    C 0 1 N N N 69.427 10.868 40.034 0.646   -5.235 -2.937 C57    TGC 35 
TGC C44    C44    C 0 1 N N R 68.974 9.466  42.069 -1.645  -6.017 -2.318 C44    TGC 36 
TGC O52    O52    O 0 1 N N N 69.220 8.171  42.693 -1.056  -7.280 -1.998 O52    TGC 37 
TGC C43    C43    C 0 1 N N N 69.472 10.629 43.108 -2.822  -5.768 -1.410 C43    TGC 38 
TGC O51    O51    O 0 1 N N N 70.666 10.772 43.485 -3.039  -6.514 -0.479 O51    TGC 39 
TGC N68    N68    N 0 1 N N N 68.421 11.453 43.542 -3.634  -4.715 -1.633 N68    TGC 40 
TGC C62    C62    C 0 1 N N N 68.638 12.528 44.468 -4.720  -4.416 -0.697 C62    TGC 41 
TGC C61    C61    C 0 1 N N N 68.531 13.909 43.987 -5.484  -3.181 -1.179 C61    TGC 42 
TGC C69    C69    C 0 1 N N N 69.702 14.706 44.495 -6.601  -2.874 -0.216 C69    TGC 43 
TGC O72    O72    O 0 1 N N N 70.803 14.527 43.983 -6.770  -3.574 0.761  O72    TGC 44 
TGC N71    N71    N 0 1 N N N 69.444 15.613 45.527 -7.413  -1.822 -0.439 N71    TGC 45 
TGC C74    C74    C 0 1 N N N 70.530 16.434 46.071 -8.499  -1.523 0.498  C74    TGC 46 
TGC C73    C73    C 0 1 N N N 70.619 17.802 45.644 -9.263  -0.288 0.015  C73    TGC 47 
TGC S81    S81    S 0 1 N N N 71.596 18.780 46.704 -10.605 0.081  1.173  S81    TGC 48 
TGC "C1'"  "C1'"  C 0 1 N N N 70.907 18.959 48.266 -11.276 1.464  0.418  "C1'"  TGC 49 
TGC "O1'"  "O1'"  O 0 1 N N N 69.886 18.473 48.563 -10.796 1.885  -0.613 "O1'"  TGC 50 
TGC "C2'"  "C2'"  C 0 1 N N N 71.659 19.812 49.218 -12.464 2.157  1.035  "C2'"  TGC 51 
TGC "S3'"  "S3'"  S 0 1 N N N 70.848 20.032 50.770 -12.937 3.575  0.007  "S3'"  TGC 52 
TGC "C3'"  "C3'"  C 0 1 N N N 71.958 21.148 51.752 -14.358 4.268  0.897  "C3'"  TGC 53 
TGC "C4'"  "C4'"  C 0 1 N N N 72.693 20.614 53.004 -14.874 5.474  0.157  "C4'"  TGC 54 
TGC "O2'"  "O2'"  O 0 1 N N N 73.752 20.037 53.059 -14.339 5.831  -0.866 "O2'"  TGC 55 
TGC "O3'"  "O3'"  O 0 1 N N N 72.002 20.872 54.126 -15.929 6.153  0.634  "O3'"  TGC 56 
TGC HO34   HO34   H 0 0 N N N 74.391 7.111  37.763 2.687   -0.072 2.613  HO34   TGC 57 
TGC H191   1H19   H 0 0 N N N 72.938 9.376  34.900 5.801   0.254  2.129  H191   TGC 58 
TGC H192   2H19   H 0 0 N N N 72.856 9.317  36.825 6.606   -1.241 1.596  H192   TGC 59 
TGC H18    H18    H 0 1 N N N 74.741 10.351 35.480 6.787   -0.253 -0.717 H18    TGC 60 
TGC H15    H15    H 0 1 N N N 77.612 9.127  37.367 7.264   2.432  -1.518 H15    TGC 61 
TGC H2     H2     H 0 1 N N N 81.063 10.552 39.393 8.617   6.788  -3.018 H2     TGC 62 
TGC HN61   1HN6   H 0 0 N N N 79.331 7.917  43.251 5.426   9.318  -0.965 HN61   TGC 63 
TGC HN62   2HN6   H 0 0 N N N 80.145 9.318  43.449 4.568   8.269  0.028  HN62   TGC 64 
TGC H8     H8     H 0 1 N N N 75.265 7.592  39.914 4.726   3.556  1.081  H8     TGC 65 
TGC H16    H16    H 0 1 N N N 75.340 7.065  37.038 7.815   2.830  1.477  H16    TGC 66 
TGC HO20   HO20   H 0 0 N N N 77.402 6.450  35.578 9.290   3.806  -0.175 HO20   TGC 67 
TGC H17    H17    H 0 1 N N N 75.565 7.671  34.492 8.239   0.530  1.693  H17    TGC 68 
TGC HO40   HO40   H 0 0 N N N 78.905 6.894  33.277 12.032  -1.607 -0.539 HO40   TGC 69 
TGC HO42   HO42   H 0 0 N N N 79.232 10.172 34.382 9.123   -2.566 0.227  HO42   TGC 70 
TGC HO37   HO37   H 0 0 N N N 69.101 6.300  36.088 -0.256  -1.997 1.562  HO37   TGC 71 
TGC H461   1H46   H 0 0 N N N 68.070 8.172  39.942 0.172   -5.752 -0.303 H461   TGC 72 
TGC H462   2H46   H 0 0 N N N 69.734 7.468  39.853 -1.137  -4.570 -0.064 H462   TGC 73 
TGC H531   1H53   H 0 0 N N N 71.648 9.101  39.826 -0.418  -2.809 -2.572 H531   TGC 74 
TGC H532   2H53   H 0 0 N N N 71.696 9.978  41.393 -1.557  -3.685 -3.623 H532   TGC 75 
TGC H533   3H53   H 0 0 N N N 71.314 8.223  41.358 -2.016  -3.287 -1.950 H533   TGC 76 
TGC H571   1H57   H 0 0 N N N 69.369 11.644 40.811 1.027   -6.212 -2.639 H571   TGC 77 
TGC H572   2H57   H 0 0 N N N 70.256 11.097 39.348 0.398   -5.250 -3.999 H572   TGC 78 
TGC H573   3H57   H 0 0 N N N 68.482 10.842 39.471 1.407   -4.477 -2.753 H573   TGC 79 
TGC H44    H44    H 0 1 N N N 67.905 9.636  41.873 -1.980  -6.024 -3.355 H44    TGC 80 
TGC HO52   HO52   H 0 0 N N N 69.273 7.501  42.022 -0.734  -7.345 -1.089 HO52   TGC 81 
TGC HN68   HN68   H 0 0 N N N 67.497 11.286 43.197 -3.499  -4.156 -2.414 HN68   TGC 82 
TGC H621   1H62   H 0 0 N N N 67.883 12.414 45.260 -5.400  -5.267 -0.645 H621   TGC 83 
TGC H622   2H62   H 0 0 N N N 69.693 12.424 44.762 -4.304  -4.223 0.292  H622   TGC 84 
TGC H611   1H61   H 0 0 N N N 68.531 13.916 42.887 -4.804  -2.331 -1.231 H611   TGC 85 
TGC H612   2H61   H 0 0 N N N 67.595 14.355 44.355 -5.900  -3.375 -2.168 H612   TGC 86 
TGC HN71   HN71   H 0 0 N N N 68.518 15.702 45.894 -7.278  -1.262 -1.220 HN71   TGC 87 
TGC H741   1H74   H 0 0 N N N 70.398 16.451 47.163 -9.179  -2.373 0.549  H741   TGC 88 
TGC H742   2H74   H 0 0 N N N 71.451 15.963 45.697 -8.083  -1.329 1.487  H742   TGC 89 
TGC H731   1H73   H 0 0 N N N 71.069 17.823 44.641 -8.583  0.563  -0.036 H731   TGC 90 
TGC H732   2H73   H 0 0 N N N 69.601 18.219 45.651 -9.679  -0.481 -0.973 H732   TGC 91 
TGC "H2'1" "1H2'" H 0 0 N N N 72.633 19.336 49.406 -13.299 1.459  1.097  "H2'1" TGC 92 
TGC "H2'2" "2H2'" H 0 0 N N N 71.751 20.807 48.758 -12.204 2.503  2.035  "H2'2" TGC 93 
TGC "H3'1" "1H3'" H 0 0 N N N 72.744 21.481 51.058 -15.146 3.517  0.963  "H3'1" TGC 94 
TGC "H3'2" "2H3'" H 0 0 N N N 71.268 21.900 52.162 -14.050 4.561  1.901  "H3'2" TGC 95 
TGC "HO3'" "HO3'" H 0 0 N N N 72.479 20.538 54.876 -16.225 6.921  0.125  "HO3'" TGC 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 
TGC O41   P39    DOUB N N 1  
TGC O42   P39    SING N N 2  
TGC P39   O40    SING N N 3  
TGC P39   O21    SING N N 4  
TGC O21   C17    SING N N 5  
TGC C17   C18    SING N N 6  
TGC C17   C16    SING N N 7  
TGC O36   P35    DOUB N N 8  
TGC O23   C19    SING N N 9  
TGC O23   P31    SING N N 10 
TGC C19   C18    SING N N 11 
TGC C18   O22    SING N N 12 
TGC O20   C16    SING N N 13 
TGC C16   C15    SING N N 14 
TGC O33   P31    DOUB Y N 15 
TGC O37   P35    SING Y N 16 
TGC P35   O32    SING Y N 17 
TGC P35   O38    SING Y N 18 
TGC P31   O32    SING Y N 19 
TGC P31   O34    SING Y N 20 
TGC O22   C15    SING N N 21 
TGC C15   N9     SING Y N 22 
TGC O38   C46    SING N N 23 
TGC N3    C4     DOUB N N 24 
TGC N3    C2     SING N N 25 
TGC N9    C4     SING Y N 26 
TGC N9    C8     SING Y N 27 
TGC C4    C5     SING Y N 28 
TGC C46   C45    SING N N 29 
TGC C2    N1     DOUB N N 30 
TGC C57   C45    SING N N 31 
TGC C8    N7     DOUB N N 32 
TGC C45   C53    SING N N 33 
TGC C45   C44    SING N N 34 
TGC C5    N7     SING N N 35 
TGC C5    C6     DOUB N N 36 
TGC N1    C6     SING N N 37 
TGC C6    N6     SING N N 38 
TGC C44   O52    SING N N 39 
TGC C44   C43    SING N N 40 
TGC C43   O51    DOUB N N 41 
TGC C43   N68    SING N N 42 
TGC N68   C62    SING N N 43 
TGC O72   C69    DOUB N N 44 
TGC C61   C62    SING N N 45 
TGC C61   C69    SING N N 46 
TGC C69   N71    SING N N 47 
TGC N71   C74    SING N N 48 
TGC C73   C74    SING N N 49 
TGC C73   S81    SING N N 50 
TGC S81   "C1'"  SING N N 51 
TGC "C1'" "O1'"  DOUB N N 52 
TGC "C1'" "C2'"  SING N N 53 
TGC "C2'" "S3'"  SING N N 54 
TGC "S3'" "C3'"  SING N N 55 
TGC "C3'" "C4'"  SING N N 56 
TGC "C4'" "O2'"  DOUB N N 57 
TGC "C4'" "O3'"  SING N N 58 
TGC O34   HO34   SING N N 59 
TGC C19   H191   SING N N 60 
TGC C19   H192   SING N N 61 
TGC C18   H18    SING N N 62 
TGC C15   H15    SING N N 63 
TGC C2    H2     SING N N 64 
TGC N6    HN61   SING N N 65 
TGC N6    HN62   SING N N 66 
TGC C8    H8     SING N N 67 
TGC C16   H16    SING N N 68 
TGC O20   HO20   SING N N 69 
TGC C17   H17    SING N N 70 
TGC O40   HO40   SING N N 71 
TGC O42   HO42   SING N N 72 
TGC O37   HO37   SING N N 73 
TGC C46   H461   SING N N 74 
TGC C46   H462   SING N N 75 
TGC C53   H531   SING N N 76 
TGC C53   H532   SING N N 77 
TGC C53   H533   SING N N 78 
TGC C57   H571   SING N N 79 
TGC C57   H572   SING N N 80 
TGC C57   H573   SING N N 81 
TGC C44   H44    SING N N 82 
TGC O52   HO52   SING N N 83 
TGC N68   HN68   SING N N 84 
TGC C62   H621   SING N N 85 
TGC C62   H622   SING N N 86 
TGC C61   H611   SING N N 87 
TGC C61   H612   SING N N 88 
TGC N71   HN71   SING N N 89 
TGC C74   H741   SING N N 90 
TGC C74   H742   SING N N 91 
TGC C73   H731   SING N N 92 
TGC C73   H732   SING N N 93 
TGC "C2'" "H2'1" SING N N 94 
TGC "C2'" "H2'2" SING N N 95 
TGC "C3'" "H3'1" SING N N 96 
TGC "C3'" "H3'2" SING N N 97 
TGC "O3'" "HO3'" 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 
TGC SMILES           ACDLabs              10.04 O=C(O)CSCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
TGC InChI            InChI                1.02b 
;InChI=1/C25H40N7O19P3S2/c1-25(2,20(38)23(39)28-4-3-14(33)27-5-6-56-16(36)9-55-8-15(34)35)10-48-54(45,46)51-53(43,44)47-7-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1/f/h27-28,34,40-41,43,45H,26H2
;
TGC InChIKey         InChI                1.02b GKSSRSUPHZUOQO-RIHFVUIRDD 
TGC 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)NCCSC(=O)CSCC(O)=O 
TGC 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)NCCSC(=O)CSCC(O)=O 
TGC 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)NCCSC(=O)CSCC(=O)O)O 
TGC 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)NCCSC(=O)CSCC(=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 
TGC "SYSTEMATIC NAME" ACDLabs              10.04 
"(3R,5S,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-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)" 
TGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"2-[2-[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]ethylsulfanyl]-2-oxo-ethyl]sulfanylethanoic acid" 
# 
