data_TH3
# 
_chem_comp.id                                    TH3 
_chem_comp.name                                  "TRANS DELTA2 PALMITENOYL-COENZYMEA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H64 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-30 
_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                        1003.927 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TH3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
TH3 C1   C1   C 0 1 N N N 1.353  26.704 14.203 1.353  26.704 14.203 C1   TH3 1   
TH3 C2   C2   C 0 1 N N N 2.432  27.291 15.121 2.432  27.291 15.121 C2   TH3 2   
TH3 O2   O2   O 0 1 N N N 3.269  26.567 15.657 3.269  26.567 15.657 O2   TH3 3   
TH3 N3   N3   N 0 1 N N N 2.392  28.615 15.284 2.392  28.615 15.284 N3   TH3 4   
TH3 C4   C4   C 0 1 N N N 3.366  29.324 16.131 3.366  29.324 16.131 C4   TH3 5   
TH3 C5   C5   C 0 1 N N N 3.297  30.824 15.850 3.297  30.824 15.850 C5   TH3 6   
TH3 S6   S6   S 0 1 N N N 4.883  31.689 16.139 4.883  31.689 16.139 S6   TH3 7   
TH3 C7   C7   C 0 1 N N N 4.859  31.910 17.805 4.859  31.910 17.805 C7   TH3 8   
TH3 O7   O7   O 0 1 N N N 3.888  31.460 18.406 3.888  31.460 18.406 O7   TH3 9   
TH3 C8   C8   C 0 1 N N N 5.929  32.609 18.371 5.929  32.609 18.371 C8   TH3 10  
TH3 C9   C9   C 0 1 N N N 6.070  32.904 19.716 6.070  32.904 19.716 C9   TH3 11  
TH3 C10  C10  C 0 1 N N N 7.219  33.580 20.135 7.219  33.580 20.135 C10  TH3 12  
TH3 C11  C11  C 0 1 N N N 8.339  32.542 20.314 8.339  32.542 20.314 C11  TH3 13  
TH3 C12  C12  C 0 1 N N N 9.741  33.156 20.342 9.741  33.156 20.342 C12  TH3 14  
TH3 C13  C13  C 0 1 N N N 10.828 32.079 20.211 10.828 32.079 20.211 C13  TH3 15  
TH3 C14  C14  C 0 1 N N N 11.647 31.957 21.502 11.647 31.957 21.502 C14  TH3 16  
TH3 C15  C15  C 0 1 N N N 12.695 30.836 21.412 12.695 30.836 21.412 C15  TH3 17  
TH3 C16  C16  C 0 1 N N N 14.005 31.208 22.129 14.005 31.208 22.129 C16  TH3 18  
TH3 C17  C17  C 0 1 N N N 13.744 31.928 23.452 13.744 31.928 23.452 C17  TH3 19  
TH3 C18  C18  C 0 1 N N N 14.997 32.649 23.969 14.997 32.649 23.969 C18  TH3 20  
TH3 C19  C19  C 0 1 N N N 15.829 33.275 22.838 15.829 33.275 22.838 C19  TH3 21  
TH3 C20  C20  C 0 1 N N N 16.852 34.281 23.377 16.852 34.281 23.377 C20  TH3 22  
TH3 C21  C21  C 0 1 N N N 17.692 34.859 22.238 17.692 34.859 22.238 C21  TH3 23  
TH3 C22  C22  C 0 1 N N N 18.934 35.586 22.763 18.934 35.586 22.763 C22  TH3 24  
TH3 C7P  C7P  C 0 1 N N N ?      ?      ?      2.776  -7.994 -0.066 C7P  TH3 25  
TH3 N8P  N8P  N 0 1 N N N ?      ?      ?      2.243  -6.725 0.364  N8P  TH3 26  
TH3 C9P  C9P  C 0 1 N N N ?      ?      ?      0.991  -6.586 0.943  C9P  TH3 27  
TH3 O9P  O9P  O 0 1 N N N ?      ?      ?      0.207  -7.510 1.152  O9P  TH3 28  
TH3 CAP  CAP  C 0 1 N N N ?      ?      ?      0.651  -5.136 1.282  CAP  TH3 29  
TH3 OAP  OAP  O 0 1 N N N ?      ?      ?      -0.142 -5.173 2.466  OAP  TH3 30  
TH3 CBP  CBP  C 0 1 N N N ?      ?      ?      -0.118 -4.379 0.159  CBP  TH3 31  
TH3 CDP  CDP  C 0 1 N N N ?      ?      ?      -0.392 -2.933 0.638  CDP  TH3 32  
TH3 CEP  CEP  C 0 1 N N N ?      ?      ?      -1.483 -5.041 -0.119 CEP  TH3 33  
TH3 CCP  CCP  C 0 1 N N N ?      ?      ?      0.711  -4.323 -1.147 CCP  TH3 34  
TH3 O6A  O6A  O 0 1 N N N ?      ?      ?      1.949  -3.650 -0.939 O6A  TH3 35  
TH3 P2A  P2A  P 0 1 N N N ?      ?      ?      2.954  -3.492 -2.192 P2A  TH3 36  
TH3 O4A  O4A  O 0 1 N N N ?      ?      ?      2.424  -2.739 -3.377 O4A  TH3 37  
TH3 O5A  O5A  O 0 1 N N N ?      ?      ?      3.445  -5.001 -2.506 O5A  TH3 38  
TH3 O3A  O3A  O 0 1 N N N ?      ?      ?      4.237  -2.822 -1.473 O3A  TH3 39  
TH3 P1A  P1A  P 0 1 N N N ?      ?      ?      4.426  -1.378 -0.770 P1A  TH3 40  
TH3 O1A  O1A  O 0 1 N N N ?      ?      ?      3.510  -1.123 0.392  O1A  TH3 41  
TH3 O2A  O2A  O 0 1 N N N ?      ?      ?      4.258  -0.333 -1.994 O2A  TH3 42  
TH3 O5B  O5B  O 0 1 N N N ?      ?      ?      6.005  -1.350 -0.419 O5B  TH3 43  
TH3 C5B  C5B  C 0 1 N N N ?      ?      ?      6.962  -1.578 -1.439 C5B  TH3 44  
TH3 C4B  C4B  C 0 1 N N N ?      ?      ?      8.199  -2.224 -0.824 C4B  TH3 45  
TH3 C3B  C3B  C 0 1 N N N ?      ?      ?      9.319  -2.541 -1.807 C3B  TH3 46  
TH3 O3B  O3B  O 0 1 N N N ?      ?      ?      9.429  -1.608 -2.863 O3B  TH3 47  
TH3 P3B  P3B  P 0 1 N N N ?      ?      ?      10.499 -1.902 -4.038 P3B  TH3 48  
TH3 O7A  O7A  O 0 1 N N N ?      ?      ?      10.280 -3.180 -4.793 O7A  TH3 49  
TH3 O9A  O9A  O 0 1 N N N ?      ?      ?      11.930 -1.775 -3.296 O9A  TH3 50  
TH3 O8A  O8A  O 0 1 N N N ?      ?      ?      10.424 -0.558 -4.934 O8A  TH3 51  
TH3 O4B  O4B  O 0 1 N N N ?      ?      ?      7.811  -3.487 -0.247 O4B  TH3 52  
TH3 C1B  C1B  C 0 1 N N N ?      ?      ?      8.280  -4.557 -1.094 C1B  TH3 53  
TH3 N9A  N9A  N 0 1 Y N N ?      ?      ?      9.142  -5.443 -0.312 N9A  TH3 54  
TH3 C8A  C8A  C 0 1 Y N N ?      ?      ?      9.982  -5.067 0.707  C8A  TH3 55  
TH3 N7A  N7A  N 0 1 Y N N ?      ?      ?      10.633 -6.090 1.222  N7A  TH3 56  
TH3 C5A  C5A  C 0 1 Y N N ?      ?      ?      10.199 -7.178 0.508  C5A  TH3 57  
TH3 C6A  C6A  C 0 1 Y N N ?      ?      ?      10.514 -8.532 0.578  C6A  TH3 58  
TH3 N6A  N6A  N 0 1 N N N ?      ?      ?      11.444 -9.005 1.520  N6A  TH3 59  
TH3 N1A  N1A  N 0 1 Y N N ?      ?      ?      9.911  -9.393 -0.276 N1A  TH3 60  
TH3 C2A  C2A  C 0 1 Y N N ?      ?      ?      9.024  -8.878 -1.162 C2A  TH3 61  
TH3 N3A  N3A  N 0 1 Y N N ?      ?      ?      8.639  -7.594 -1.325 N3A  TH3 62  
TH3 C4A  C4A  C 0 1 Y N N ?      ?      ?      9.273  -6.799 -0.450 C4A  TH3 63  
TH3 C2B  C2B  C 0 1 N N N ?      ?      ?      8.923  -3.909 -2.318 C2B  TH3 64  
TH3 O2B  O2B  O 0 1 N N N ?      ?      ?      10.025 -4.636 -2.827 O2B  TH3 65  
TH3 H1C1 1H1C H 0 0 N N N 0.463  26.686 14.849 0.463  26.685 14.849 H1C1 TH3 66  
TH3 H1C2 2H1C H 0 0 N N N 1.538  27.338 13.323 1.538  27.338 13.323 H1C2 TH3 67  
TH3 H3   H3   H 0 1 N N N 1.680  29.141 14.818 1.680  29.141 14.818 H3   TH3 68  
TH3 H4C1 1H4C H 0 0 N N N 3.132  29.140 17.190 3.132  29.139 17.190 H4C1 TH3 69  
TH3 H4C2 2H4C H 0 0 N N N 4.379  28.957 15.907 4.379  28.958 15.907 H4C2 TH3 70  
TH3 H5C1 1H5C H 0 0 N N N 3.017  30.964 14.796 3.017  30.964 14.795 H5C1 TH3 71  
TH3 H5C2 2H5C H 0 0 N N N 2.559  31.254 16.543 2.559  31.253 16.543 H5C2 TH3 72  
TH3 H8   H8   H 0 1 N N N 6.709  32.946 17.705 6.709  32.946 17.705 H8   TH3 73  
TH3 H9   H9   H 0 1 N N N 5.308  32.618 20.426 5.308  32.618 20.426 H9   TH3 74  
TH3 H101 1H10 H 0 0 N N N 7.513  34.325 19.381 7.513  34.325 19.381 H101 TH3 75  
TH3 H102 2H10 H 0 0 N N N 7.029  34.105 21.083 7.030  34.105 21.083 H102 TH3 76  
TH3 H111 1H11 H 0 0 N N N 8.174  32.021 21.269 8.174  32.021 21.268 H111 TH3 77  
TH3 H112 2H11 H 0 0 N N N 8.297  31.864 19.448 8.297  31.865 19.448 H112 TH3 78  
TH3 H12A 1H12 H 0 0 N N N 9.837  33.861 19.503 9.837  33.861 19.503 H12A TH3 79  
TH3 H12B 2H12 H 0 0 N N N 9.876  33.669 21.305 9.876  33.669 21.306 H12B TH3 80  
TH3 H13A 1H13 H 0 0 N N N 10.348 31.112 20.001 10.348 31.112 20.001 H13A TH3 81  
TH3 H13B 2H13 H 0 0 N N N 11.506 32.365 19.393 11.506 32.365 19.393 H13B TH3 82  
TH3 H14A 1H14 H 0 0 N N N 12.166 32.910 21.682 12.166 32.910 21.681 H14A TH3 83  
TH3 H14B 2H14 H 0 0 N N N 10.957 31.715 22.324 10.957 31.715 22.324 H14B TH3 84  
TH3 H151 1H15 H 0 0 N N N 12.282 29.931 21.883 12.282 29.931 21.882 H151 TH3 85  
TH3 H152 2H15 H 0 0 N N N 12.925 30.670 20.349 12.925 30.670 20.349 H152 TH3 86  
TH3 H161 1H16 H 0 0 N N N 14.569 30.286 22.335 14.568 30.286 22.335 H161 TH3 87  
TH3 H162 2H16 H 0 0 N N N 14.573 31.887 21.475 14.573 31.887 21.476 H162 TH3 88  
TH3 H171 1H17 H 0 0 N N N 12.949 32.672 23.297 12.949 32.672 23.297 H171 TH3 89  
TH3 H172 2H17 H 0 0 N N N 13.450 31.176 24.199 13.450 31.176 24.199 H172 TH3 90  
TH3 H181 1H18 H 0 0 N N N 14.680 33.451 24.652 14.680 33.451 24.652 H181 TH3 91  
TH3 H182 2H18 H 0 0 N N N 15.628 31.903 24.475 15.628 31.903 24.475 H182 TH3 92  
TH3 H191 1H19 H 0 0 N N N 16.366 32.474 22.309 16.366 32.474 22.309 H191 TH3 93  
TH3 H192 2H19 H 0 0 N N N 15.145 33.809 22.162 15.145 33.809 22.162 H192 TH3 94  
TH3 H201 1H20 H 0 0 N N N 16.319 35.100 23.882 16.319 35.100 23.882 H201 TH3 95  
TH3 H202 2H20 H 0 0 N N N 17.519 33.765 24.083 17.519 33.765 24.083 H202 TH3 96  
TH3 H211 1H21 H 0 0 N N N 18.015 34.036 21.584 18.015 34.036 21.584 H211 TH3 97  
TH3 H212 2H21 H 0 0 N N N 17.074 35.585 21.689 17.074 35.585 21.689 H212 TH3 98  
TH3 H71  H71  H 0 1 N N N ?      ?      ?      3.865  -7.986 0.045  H71  TH3 99  
TH3 H72  H72  H 0 1 N N N ?      ?      ?      2.388  -8.788 0.582  H72  TH3 100 
TH3 HN8  HN8  H 0 1 N N N ?      ?      ?      2.811  -5.897 0.205  HN8  TH3 101 
TH3 H10  H10  H 0 1 N N N ?      ?      ?      1.575  -4.597 1.530  H10  TH3 102 
TH3 HO1  HO1  H 0 1 N N N ?      ?      ?      -0.511 -6.068 2.523  HO1  TH3 103 
TH3 H131 H131 H 0 0 N N N ?      ?      ?      -0.933 -2.933 1.592  H131 TH3 104 
TH3 H132 H132 H 0 0 N N N ?      ?      ?      -1.001 -2.377 -0.083 H132 TH3 105 
TH3 H133 H133 H 0 0 N N N ?      ?      ?      0.539  -2.374 0.781  H133 TH3 106 
TH3 H141 H141 H 0 0 N N N ?      ?      ?      -2.091 -4.436 -0.801 H141 TH3 107 
TH3 H142 H142 H 0 0 N N N ?      ?      ?      -2.056 -5.165 0.807  H142 TH3 108 
TH3 H143 H143 H 0 0 N N N ?      ?      ?      -1.366 -6.026 -0.582 H143 TH3 109 
TH3 H121 H121 H 0 0 N N N ?      ?      ?      0.172  -3.782 -1.931 H121 TH3 110 
TH3 H122 H122 H 0 0 N N N ?      ?      ?      0.936  -5.330 -1.515 H122 TH3 111 
TH3 HOA5 HOA5 H 0 0 N N N ?      ?      ?      4.041  -5.158 -3.269 HOA5 TH3 112 
TH3 HOA2 HOA2 H 0 0 N N N ?      ?      ?      3.355  -0.110 -2.307 HOA2 TH3 113 
TH3 H51A H51A H 0 0 N N N ?      ?      ?      6.522  -2.235 -2.195 H51A TH3 114 
TH3 H52A H52A H 0 0 N N N ?      ?      ?      7.219  -0.620 -1.901 H52A TH3 115 
TH3 H4B  H4B  H 0 1 N N N ?      ?      ?      8.561  -1.574 -0.021 H4B  TH3 116 
TH3 H3B  H3B  H 0 1 N N N ?      ?      ?      10.286 -2.592 -1.294 H3B  TH3 117 
TH3 HOA9 HOA9 H 0 0 N N N ?      ?      ?      12.746 -1.979 -3.801 HOA9 TH3 118 
TH3 HOA8 HOA8 H 0 0 N N N ?      ?      ?      10.923 -0.521 -5.777 HOA8 TH3 119 
TH3 H1B  H1B  H 0 1 N N N ?      ?      ?      7.426  -5.180 -1.377 H1B  TH3 120 
TH3 H8A  H8A  H 0 1 N N N ?      ?      ?      10.074 -4.038 1.025  H8A  TH3 121 
TH3 H61A H61A H 0 0 N N N ?      ?      ?      11.152 -9.160 2.466  H61A TH3 122 
TH3 H62A H62A H 0 0 N N N ?      ?      ?      12.408 -9.092 1.259  H62A TH3 123 
TH3 H2A  H2A  H 0 1 N N N ?      ?      ?      8.561  -9.596 -1.831 H2A  TH3 124 
TH3 H2B  H2B  H 0 1 N N N ?      ?      ?      8.188  -3.811 -3.126 H2B  TH3 125 
TH3 HO2A HO2A H 0 0 N N N ?      ?      ?      10.431 -5.088 -2.071 HO2A TH3 126 
TH3 H22A H22A H 0 0 N N N 19.635 35.760 21.934 19.635 35.760 21.934 H22A TH3 127 
TH3 H22B H22B H 0 0 N N N 18.637 36.551 23.200 18.637 36.550 23.200 H22B TH3 128 
TH3 H22C H22C H 0 0 N N N 19.422 34.969 23.532 19.422 34.969 23.532 H22C TH3 129 
# 
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 
TH3 C1  C2   SING N N 1   
TH3 C2  O2   DOUB N N 2   
TH3 C2  N3   SING N N 3   
TH3 N3  C4   SING N N 4   
TH3 C4  C5   SING N N 5   
TH3 C5  S6   SING N N 6   
TH3 S6  C7   SING N N 7   
TH3 C7  O7   DOUB N N 8   
TH3 C7  C8   SING N N 9   
TH3 C8  C9   DOUB N N 10  
TH3 C9  C10  SING N N 11  
TH3 C10 C11  SING N N 12  
TH3 C11 C12  SING N N 13  
TH3 C12 C13  SING N N 14  
TH3 C13 C14  SING N N 15  
TH3 C14 C15  SING N N 16  
TH3 C15 C16  SING N N 17  
TH3 C16 C17  SING N E 18  
TH3 C17 C18  SING N N 19  
TH3 C18 C19  SING N N 20  
TH3 C19 C20  SING N N 21  
TH3 C20 C21  SING N N 22  
TH3 C21 C22  SING N N 23  
TH3 C1  C7P  SING N N 24  
TH3 C7P N8P  SING N N 25  
TH3 N8P C9P  SING N N 26  
TH3 C9P O9P  DOUB N N 27  
TH3 C9P CAP  SING N N 28  
TH3 CAP OAP  SING N N 29  
TH3 CAP CBP  SING N N 30  
TH3 CBP CDP  SING N N 31  
TH3 CBP CEP  SING N N 32  
TH3 CBP CCP  SING N N 33  
TH3 CCP O6A  SING N N 34  
TH3 O6A P2A  SING N N 35  
TH3 P2A O4A  DOUB N N 36  
TH3 P2A O5A  SING N N 37  
TH3 P2A O3A  SING N N 38  
TH3 O3A P1A  SING N N 39  
TH3 P1A O1A  DOUB N N 40  
TH3 P1A O2A  SING N N 41  
TH3 P1A O5B  SING N N 42  
TH3 O5B C5B  SING N N 43  
TH3 C5B C4B  SING N N 44  
TH3 C4B C3B  SING N N 45  
TH3 C3B O3B  SING N N 46  
TH3 O3B P3B  SING N N 47  
TH3 P3B O7A  DOUB N N 48  
TH3 P3B O9A  SING N N 49  
TH3 P3B O8A  SING N N 50  
TH3 C4B O4B  SING N N 51  
TH3 O4B C1B  SING N N 52  
TH3 C1B N9A  SING N N 53  
TH3 C4A N9A  SING N N 54  
TH3 N9A C8A  SING N N 55  
TH3 C8A N7A  DOUB N N 56  
TH3 N7A C5A  SING N N 57  
TH3 C5A C6A  SING N N 58  
TH3 C6A N6A  SING N N 59  
TH3 C6A N1A  DOUB N N 60  
TH3 N1A C2A  SING N N 61  
TH3 C2A N3A  DOUB N N 62  
TH3 N3A C4A  SING N N 63  
TH3 C5A C4A  DOUB N N 64  
TH3 C3B C2B  SING N N 65  
TH3 C1B C2B  SING N N 66  
TH3 C2B O2B  SING N N 67  
TH3 C1  H1C1 SING N N 68  
TH3 C1  H1C2 SING N N 69  
TH3 N3  H3   SING N N 70  
TH3 C4  H4C1 SING N N 71  
TH3 C4  H4C2 SING N N 72  
TH3 C5  H5C1 SING N N 73  
TH3 C5  H5C2 SING N N 74  
TH3 C8  H8   SING N N 75  
TH3 C9  H9   SING N N 76  
TH3 C10 H101 SING N N 77  
TH3 C10 H102 SING N N 78  
TH3 C11 H111 SING N N 79  
TH3 C11 H112 SING N N 80  
TH3 C12 H12A SING N N 81  
TH3 C12 H12B SING N N 82  
TH3 C13 H13A SING N N 83  
TH3 C13 H13B SING N N 84  
TH3 C14 H14A SING N N 85  
TH3 C14 H14B SING N N 86  
TH3 C15 H151 SING N N 87  
TH3 C15 H152 SING N N 88  
TH3 C16 H161 SING N N 89  
TH3 C16 H162 SING N N 90  
TH3 C17 H171 SING N N 91  
TH3 C17 H172 SING N N 92  
TH3 C18 H181 SING N N 93  
TH3 C18 H182 SING N N 94  
TH3 C19 H191 SING N N 95  
TH3 C19 H192 SING N N 96  
TH3 C20 H201 SING N N 97  
TH3 C20 H202 SING N N 98  
TH3 C21 H211 SING N N 99  
TH3 C21 H212 SING N N 100 
TH3 C7P H71  SING N N 101 
TH3 C7P H72  SING N N 102 
TH3 N8P HN8  SING N N 103 
TH3 CAP H10  SING N N 104 
TH3 OAP HO1  SING N N 105 
TH3 CDP H131 SING N N 106 
TH3 CDP H132 SING N N 107 
TH3 CDP H133 SING N N 108 
TH3 CEP H141 SING N N 109 
TH3 CEP H142 SING N N 110 
TH3 CEP H143 SING N N 111 
TH3 CCP H121 SING N N 112 
TH3 CCP H122 SING N N 113 
TH3 O5A HOA5 SING Y N 114 
TH3 O2A HOA2 SING Y N 115 
TH3 C5B H51A SING N N 116 
TH3 C5B H52A SING Y N 117 
TH3 C4B H4B  SING Y N 118 
TH3 C3B H3B  SING Y N 119 
TH3 O9A HOA9 SING N N 120 
TH3 O8A HOA8 SING Y N 121 
TH3 C1B H1B  SING N N 122 
TH3 C8A H8A  SING N N 123 
TH3 N6A H61A SING Y N 124 
TH3 N6A H62A SING Y N 125 
TH3 C2A H2A  SING N N 126 
TH3 C2B H2B  SING Y N 127 
TH3 O2B HO2A SING Y N 128 
TH3 C22 H22A SING N N 129 
TH3 C22 H22B SING N N 130 
TH3 C22 H22C SING N N 131 
# 
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 
TH3 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(O)C3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC 
TH3 InChI            InChI                1.02b 
;InChI=1/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/f/h39-40,50-51,53,55H,38H2
;
TH3 InChIKey         InChI                1.02b JUPAQFRKPHPXLD-AAMWBLFCDZ 
TH3 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
TH3 SMILES           CACTVS               3.341 CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
TH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC\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)O)OP(=O)(O)O)O 
TH3 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=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 
TH3 "SYSTEMATIC NAME" ACDLabs              10.04 
"S-{17-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(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)-hexadec-2-enethioate (non-preferred name)" 
TH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5S)-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]ethyl] (E)-hexadec-2-enethioate"           
# 
