data_LYX
# 
_chem_comp.id                                    LYX 
_chem_comp.name                                  
;N''-(2-COENZYME A)-PROPANOYL-LYSINE
;
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C30 H52 N9 O19 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        967.769 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     LYX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M1D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LYX O1   O1   O 0 1 N N N N N N 6.126  43.045 9.803  2.094  -6.645  -0.476  O1   LYX 1   
LYX P2   P2   P 0 1 N N S N N N 7.082  42.129 9.149  1.834  -5.506  -1.419  P2   LYX 2   
LYX O3   O3   O 0 1 N N N N N N 7.018  40.761 9.760  1.514  -4.100  -0.688  O3   LYX 3   
LYX P4   P4   P 0 1 N N R N N N 7.227  40.234 11.277 2.395  -3.212  0.336   P4   LYX 4   
LYX O5   O5   O 0 1 N N N N N N 7.081  38.627 11.012 1.365  -2.049  0.777   O5   LYX 5   
LYX C6   C6   C 0 1 N N N N N N 5.933  38.006 10.423 0.101  -2.432  1.307   C6   LYX 6   
LYX C7   C7   C 0 1 N N N N N N 5.566  36.664 11.206 -0.749 -1.191  1.673   C7   LYX 7   
LYX C8   C8   C 0 1 N N N N N N 4.306  36.006 10.526 0.006  -0.369  2.745   C8   LYX 8   
LYX C9   C9   C 0 1 N N N N N N 6.774  35.687 11.101 -0.918 -0.291  0.433   C9   LYX 9   
LYX C10  C10  C 0 1 N N R N N N 5.227  37.115 12.754 -2.133 -1.609  2.253   C10  LYX 10  
LYX O11  O11  O 0 1 N N N N N N 4.107  38.030 12.786 -2.890 -0.444  2.574   O11  LYX 11  
LYX C12  C12  C 0 1 N N N N N N 4.856  35.915 13.658 -2.992 -2.432  1.296   C12  LYX 12  
LYX N13  N13  N 0 1 N N N N N N 3.608  35.482 13.601 -2.815 -3.797  1.456   N13  LYX 13  
LYX C14  C14  C 0 1 N N N N N N 3.054  34.330 14.356 -3.500 -4.779  0.648   C14  LYX 14  
LYX C15  C15  C 0 1 N N N N N N 3.600  32.980 13.971 -2.669 -5.101  -0.587  C15  LYX 15  
LYX C16  C16  C 0 1 N N N N N N 3.369  32.646 12.532 -3.341 -6.119  -1.490  C16  LYX 16  
LYX N17  N17  N 0 1 N N N N N N 4.489  32.409 11.902 -2.568 -6.398  -2.608  N17  LYX 17  
LYX C18  C18  C 0 1 N N N N N N 4.584  32.026 10.439 -2.975 -7.335  -3.629  C18  LYX 18  
LYX C19  C19  C 0 1 N N N N N N 5.403  30.719 10.352 -2.507 -8.758  -3.352  C19  LYX 19  
LYX S20  S20  S 0 1 N N N N N N 5.056  29.621 8.868  -0.694 -8.885  -3.290  S20  LYX 20  
LYX C21  C21  C 0 1 N N S N N N 5.988  28.179 9.049  -0.570 -10.656 -2.955  C21  LYX 21  
LYX C22  C22  C 0 1 N N N N N N 7.512  28.543 9.002  0.895  -11.067 -2.895  C22  LYX 22  
LYX C23  C23  C 0 1 N N N N N N 5.570  27.519 10.345 -1.286 -10.933 -1.641  C23  LYX 23  
LYX NZ   NZ   N 0 1 N N N N N N 4.313  27.200 10.462 -2.643 -11.167 -1.815  NZ   LYX 24  
LYX CE   CE   C 0 1 N N N N N N 3.802  25.866 10.257 -3.535 -11.434 -0.711  CE   LYX 25  
LYX CD   CD   C 0 1 N N N N N N 2.400  25.886 9.904  -3.632 -12.930 -0.404  CD   LYX 26  
LYX CG   CG   C 0 1 N N N N N N 1.602  26.124 11.044 -4.192 -13.746 -1.575  CG   LYX 27  
LYX CB   CB   C 0 1 N N N N N N 0.376  25.509 10.657 -4.347 -15.238 -1.254  CB   LYX 28  
LYX CA   CA   C 0 1 N N S N N N -0.356 25.463 11.911 -4.852 -16.092 -2.418  CA   LYX 29  
LYX N    N    N 0 1 N N N N N N -0.851 24.159 12.294 -4.009 -15.991 -3.581  N    LYX 30  
LYX C    C    C 0 1 N N N N N N -1.358 26.445 11.894 -6.232 -15.630 -2.845  C    LYX 31  
LYX O    O    O 0 1 N N N N N N -1.594 27.179 10.911 -6.512 -15.157 -3.939  O    LYX 32  
LYX O33  O33  O 0 1 N N N N N N 6.344  27.262 11.242 -0.708 -10.928 -0.556  O33  LYX 33  
LYX O34  O34  O 0 1 N N N N N N 2.204  32.572 11.988 -4.433 -6.622  -1.241  O34  LYX 34  
LYX O35  O35  O 0 1 N N N N N N 5.813  35.349 14.409 -3.736 -1.911  0.467   O35  LYX 35  
LYX O36  O36  O 0 1 N N N N N N 6.112  40.689 12.151 3.711  -2.746  -0.215  O36  LYX 36  
LYX O37  O37  O 0 1 N N N N N N 8.529  40.598 11.915 2.498  -4.159  1.643   O37  LYX 37  
LYX O38  O38  O 0 1 N N N N N N 8.519  42.526 9.229  0.556  -5.719  -2.387  O38  LYX 38  
LYX O39  O39  O 0 1 N N N N N N 6.698  41.782 7.615  3.053  -5.170  -2.429  O39  LYX 39  
LYX C40  C40  C 0 1 N N N N N N 6.618  42.836 6.610  2.927  -4.115  -3.366  C40  LYX 40  
LYX C41  C41  C 0 1 N N R N N N 5.162  42.903 6.108  4.205  -4.019  -4.179  C41  LYX 41  
LYX C42  C42  C 0 1 N N S N N N 4.199  43.724 6.940  4.175  -2.922  -5.229  C42  LYX 42  
LYX O43  O43  O 0 1 N N N N N N 3.452  44.804 6.429  4.458  -1.653  -4.680  O43  LYX 43  
LYX P44  P44  P 0 1 N N N N N N 4.002  45.715 5.098  4.579  -0.397  -5.686  P44  LYX 44  
LYX O45  O45  O 0 1 N N N N N N 5.354  46.427 5.564  5.652  -0.516  -6.729  O45  LYX 45  
LYX O46  O46  O 0 1 N N N N N N 2.913  46.845 4.777  4.712  0.878   -4.700  O46  LYX 46  
LYX O47  O47  O 0 1 N N N N N N 4.265  44.808 3.825  3.075  -0.264  -6.266  O47  LYX 47  
LYX C48  C48  C 0 1 N N R N N N 3.006  43.161 7.298  5.218  -3.397  -6.222  C48  LYX 48  
LYX O49  O49  O 0 1 N N N N N N 1.641  43.573 7.166  6.530  -3.010  -5.818  O49  LYX 49  
LYX C50  C50  C 0 1 N N R N N N 3.018  41.736 6.688  5.095  -4.920  -6.142  C50  LYX 50  
LYX N51  N51  N 0 1 Y N N N N N 2.621  40.641 7.634  4.376  -5.510  -7.272  N51  LYX 51  
LYX C52  C52  C 0 1 Y N N N N N 3.195  40.271 8.858  4.940  -6.005  -8.419  C52  LYX 52  
LYX N53  N53  N 0 1 Y N N N N N 2.565  39.223 9.453  4.037  -6.472  -9.256  N53  LYX 53  
LYX C54  C54  C 0 1 Y N N N N N 1.562  38.913 8.594  2.835  -6.271  -8.625  C54  LYX 54  
LYX C55  C55  C 0 1 Y N N N N N 1.549  39.783 7.428  3.024  -5.674  -7.389  C55  LYX 55  
LYX N56  N56  N 0 1 Y N N N N N 0.676  39.759 6.347  2.079  -5.332  -6.500  N56  LYX 56  
LYX C57  C57  C 0 1 Y N N N N N -0.289 38.798 6.413  0.853  -5.652  -6.967  C57  LYX 57  
LYX N58  N58  N 0 1 Y N N N N N -0.420 37.867 7.477  0.517  -6.233  -8.144  N58  LYX 58  
LYX C59  C59  C 0 1 Y N N N N N 0.457  37.860 8.601  1.523  -6.551  -8.994  C59  LYX 59  
LYX N60  N60  N 0 1 N N N N N N 0.319  37.005 9.566  1.239  -7.156  -10.231 N60  LYX 60  
LYX O61  O61  O 0 1 N N N N N N 4.416  41.575 6.053  4.407  -5.238  -4.914  O61  LYX 61  
LYX OXT  OXT  O 0 1 N Y N N N N ?      ?      ?      -7.141 -15.752 -1.841  OXT  LYX 62  
LYX H61  1H6  H 0 1 N N N N N N 6.072  37.826 9.331  -0.401 -3.042  0.549   H61  LYX 63  
LYX H62  2H6  H 0 1 N N N N N N 5.066  38.705 10.366 0.283  -3.059  2.187   H62  LYX 64  
LYX H81  1H8  H 0 1 N N N N N N 4.452  35.835 9.434  -0.590 0.492   3.070   H81  LYX 65  
LYX H82  2H8  H 0 1 N N N N N N 4.050  35.069 11.073 0.957  0.019   2.362   H82  LYX 66  
LYX H83  3H8  H 0 1 N N N N N N 3.443  36.709 10.459 0.231  -0.973  3.630   H83  LYX 67  
LYX H91  1H9  H 0 1 N N N N N N 7.727  36.144 11.457 0.042  0.125   0.105   H91  LYX 68  
LYX H92  2H9  H 0 1 N N N N N N 6.518  34.750 11.648 -1.583 0.554   0.647   H92  LYX 69  
LYX H93  3H9  H 0 1 N N N N N N 7.081  35.497 10.046 -1.334 -0.846  -0.414  H93  LYX 70  
LYX H10  H10  H 0 1 N N N N N N 6.158  37.595 13.138 -1.993 -2.169  3.186   H10  LYX 71  
LYX H11  H11  H 0 1 N N N N N N 3.912  38.290 13.679 -3.268 -0.123  1.742   H11  LYX 72  
LYX H13  H13  H 0 1 N N N N N N 3.058  36.052 12.958 -2.157 -4.137  2.150   H13  LYX 73  
LYX H141 1H14 H 0 0 N N N N N N 1.941  34.326 14.285 -3.670 -5.683  1.243   H141 LYX 74  
LYX H142 2H14 H 0 0 N N N N N N 3.181  34.495 15.451 -4.482 -4.390  0.359   H142 LYX 75  
LYX H151 1H15 H 0 0 N N N N N N 3.194  32.182 14.635 -1.690 -5.497  -0.288  H151 LYX 76  
LYX H152 2H15 H 0 0 N N N N N N 4.682  32.899 14.230 -2.490 -4.188  -1.168  H152 LYX 77  
LYX H17  H17  H 0 1 N N N N N N 5.276  32.521 12.541 -1.677 -5.922  -2.714  H17  LYX 78  
LYX H181 1H18 H 0 0 N N N N N N 4.999  32.842 9.803  -4.070 -7.312  -3.655  H181 LYX 79  
LYX H182 2H18 H 0 0 N N N N N N 3.588  31.948 9.945  -2.610 -6.965  -4.593  H182 LYX 80  
LYX H191 1H19 H 0 0 N N N N N N 5.279  30.133 11.292 -2.913 -9.124  -2.403  H191 LYX 81  
LYX H192 2H19 H 0 0 N N N N N N 6.492  30.952 10.402 -2.859 -9.420  -4.149  H192 LYX 82  
LYX H211 1H21 H 0 0 N N N N N N 5.809  27.454 8.221  -1.063 -11.200 -3.768  H211 LYX 83  
LYX H221 1H22 H 0 0 N N N N N N 7.785  29.321 9.753  1.445  -10.532 -2.112  H221 LYX 84  
LYX H222 2H22 H 0 0 N N N N N N 8.114  27.612 9.119  0.980  -12.137 -2.671  H222 LYX 85  
LYX H223 3H22 H 0 0 N N N N N N 7.784  29.111 8.082  1.398  -10.890 -3.852  H223 LYX 86  
LYX HZ   HZ   H 0 1 N N N N N N 3.728  27.996 10.715 -3.045 -11.107 -2.745  HZ   LYX 87  
LYX HE3  1HE  H 0 1 N N N N N N 3.991  25.216 11.143 -4.528 -11.034 -0.944  HE3  LYX 88  
LYX HE2  2HE  H 0 1 N N N N N N 4.405  25.309 9.503  -3.171 -10.908 0.178   HE2  LYX 89  
LYX HD3  1HD  H 0 1 N N N N N N 2.094  24.955 9.373  -2.642 -13.305 -0.121  HD3  LYX 90  
LYX HD2  2HD  H 0 1 N N N N N N 2.189  26.620 9.091  -4.283 -13.062 0.470   HD2  LYX 91  
LYX HG3  1HG  H 0 1 N N N N N N 1.523  27.191 11.358 -5.180 -13.353 -1.842  HG3  LYX 92  
LYX HG2  2HG  H 0 1 N N N N N N 2.031  25.769 12.010 -3.557 -13.623 -2.460  HG2  LYX 93  
LYX HB3  1HB  H 0 1 N N N N N N 0.485  24.527 10.140 -5.038 -15.333 -0.405  HB3  LYX 94  
LYX HB2  2HB  H 0 1 N N N N N N -0.159 26.013 9.819  -3.384 -15.629 -0.903  HB2  LYX 95  
LYX HA   HA   H 0 1 N N N N N N 0.377  25.688 12.721 -4.896 -17.155 -2.163  HA   LYX 96  
LYX H    H    H 0 1 N N N N N N -0.085 23.486 12.312 -4.436 -15.883 -4.486  H    LYX 97  
LYX H2   HN2  H 0 1 N Y N N N N -1.365 24.127 13.175 -3.035 -16.231 -3.502  H2   LYX 98  
LYX H37  H37  H 0 1 N N N N N N 8.652  40.289 12.805 3.069  -3.878  2.390   H37  LYX 99  
LYX H38  H38  H 0 1 N N N N N N 9.134  41.937 8.808  0.446  -6.580  -2.845  H38  LYX 100 
LYX H401 1H40 H 0 0 N N N N N N 7.354  42.701 5.783  2.072  -4.322  -4.018  H401 LYX 101 
LYX H402 2H40 H 0 0 N N N N N N 6.992  43.818 6.983  2.746  -3.181  -2.825  H402 LYX 102 
LYX H41  H41  H 0 1 N N N N N N 5.378  43.347 5.108  5.049  -3.888  -3.492  H41  LYX 103 
LYX H42  H42  H 0 1 N N N N N N 5.035  43.928 7.649  3.193  -2.889  -5.716  H42  LYX 104 
LYX H46  H46  H 0 1 N N N N N N 3.220  47.353 4.035  4.863  1.765   -5.090  H46  LYX 105 
LYX H47  H47  H 0 1 N N N N N N 4.572  45.316 3.083  2.898  0.382   -6.983  H47  LYX 106 
LYX H48  H48  H 0 1 N N N N N N 3.110  43.474 8.363  5.061  -2.990  -7.226  H48  LYX 107 
LYX H49  H49  H 0 1 N N N N N N 0.812  43.182 7.415  6.646  -3.300  -4.896  H49  LYX 108 
LYX H50  H50  H 0 1 N N N N N N 2.220  41.629 5.916  6.069  -5.420  -6.129  H50  LYX 109 
LYX H52  H52  H 0 1 N N N N N N 4.070  40.764 9.315  6.008  -5.997  -8.586  H52  LYX 110 
LYX H57  H57  H 0 1 N N N N N N -0.996 38.773 5.567  0.023  -5.409  -6.312  H57  LYX 111 
LYX H601 1H60 H 0 0 N N N N N N 0.250  37.531 10.437 1.430  -6.657  -11.079 H601 LYX 112 
LYX H602 2H60 H 0 0 N N N N N N -0.419 36.301 9.571  0.763  -8.038  -10.250 H602 LYX 113 
LYX HXT  HXT  H 0 1 N Y N N N N -0.678 0.665  -0.011 -8.044 -15.433 -2.054  HXT  LYX 114 
# 
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 
LYX O1  P2   DOUB N N 1   
LYX P2  O3   SING N N 2   
LYX P2  O38  SING N N 3   
LYX P2  O39  SING N N 4   
LYX O3  P4   SING N N 5   
LYX P4  O5   SING N N 6   
LYX P4  O36  DOUB N N 7   
LYX P4  O37  SING N N 8   
LYX O5  C6   SING N N 9   
LYX C6  C7   SING N N 10  
LYX C6  H61  SING N N 11  
LYX C6  H62  SING N N 12  
LYX C7  C8   SING N N 13  
LYX C7  C9   SING N N 14  
LYX C7  C10  SING N N 15  
LYX C8  H81  SING N N 16  
LYX C8  H82  SING N N 17  
LYX C8  H83  SING N N 18  
LYX C9  H91  SING N N 19  
LYX C9  H92  SING N N 20  
LYX C9  H93  SING N N 21  
LYX C10 O11  SING N N 22  
LYX C10 C12  SING N N 23  
LYX C10 H10  SING N N 24  
LYX O11 H11  SING N N 25  
LYX C12 N13  SING N N 26  
LYX C12 O35  DOUB N N 27  
LYX N13 C14  SING N N 28  
LYX N13 H13  SING N N 29  
LYX C14 C15  SING N N 30  
LYX C14 H141 SING N N 31  
LYX C14 H142 SING N N 32  
LYX C15 C16  SING N N 33  
LYX C15 H151 SING N N 34  
LYX C15 H152 SING N N 35  
LYX C16 N17  SING N N 36  
LYX C16 O34  DOUB N N 37  
LYX N17 C18  SING N N 38  
LYX N17 H17  SING N N 39  
LYX C18 C19  SING N N 40  
LYX C18 H181 SING N N 41  
LYX C18 H182 SING N N 42  
LYX C19 S20  SING N N 43  
LYX C19 H191 SING N N 44  
LYX C19 H192 SING N N 45  
LYX S20 C21  SING N N 46  
LYX C21 C22  SING N N 47  
LYX C21 C23  SING N N 48  
LYX C21 H211 SING N N 49  
LYX C22 H221 SING N N 50  
LYX C22 H222 SING N N 51  
LYX C22 H223 SING N N 52  
LYX C23 NZ   SING N N 53  
LYX C23 O33  DOUB N N 54  
LYX NZ  CE   SING N N 55  
LYX NZ  HZ   SING N N 56  
LYX CE  CD   SING N N 57  
LYX CE  HE3  SING N N 58  
LYX CE  HE2  SING N N 59  
LYX CD  CG   SING N N 60  
LYX CD  HD3  SING N N 61  
LYX CD  HD2  SING N N 62  
LYX CG  CB   SING N N 63  
LYX CG  HG3  SING N N 64  
LYX CG  HG2  SING N N 65  
LYX CB  CA   SING N N 66  
LYX CB  HB3  SING N N 67  
LYX CB  HB2  SING N N 68  
LYX CA  N    SING N N 69  
LYX CA  C    SING N N 70  
LYX CA  HA   SING N N 71  
LYX N   H    SING N N 72  
LYX N   H2   SING N N 73  
LYX C   O    DOUB N N 74  
LYX C   OXT  SING N N 75  
LYX O37 H37  SING N N 76  
LYX O38 H38  SING N N 77  
LYX O39 C40  SING N N 78  
LYX C40 C41  SING N N 79  
LYX C40 H401 SING N N 80  
LYX C40 H402 SING N N 81  
LYX C41 C42  SING N N 82  
LYX C41 O61  SING N N 83  
LYX C41 H41  SING N N 84  
LYX C42 O43  SING N N 85  
LYX C42 C48  SING N N 86  
LYX C42 H42  SING N N 87  
LYX O43 P44  SING N N 88  
LYX P44 O45  DOUB N N 89  
LYX P44 O46  SING N N 90  
LYX P44 O47  SING N N 91  
LYX O46 H46  SING N N 92  
LYX O47 H47  SING N N 93  
LYX C48 O49  SING N N 94  
LYX C48 C50  SING N N 95  
LYX C48 H48  SING N N 96  
LYX O49 H49  SING N N 97  
LYX C50 N51  SING N N 98  
LYX C50 O61  SING N N 99  
LYX C50 H50  SING N N 100 
LYX N51 C52  SING Y N 101 
LYX N51 C55  SING Y N 102 
LYX C52 N53  DOUB Y N 103 
LYX C52 H52  SING N N 104 
LYX N53 C54  SING Y N 105 
LYX C54 C55  DOUB Y N 106 
LYX C54 C59  SING Y N 107 
LYX C55 N56  SING Y N 108 
LYX N56 C57  DOUB Y N 109 
LYX C57 N58  SING Y N 110 
LYX C57 H57  SING N N 111 
LYX N58 C59  DOUB Y N 112 
LYX C59 N60  SING N N 113 
LYX N60 H601 SING N N 114 
LYX N60 H602 SING N N 115 
LYX OXT HXT  SING N N 116 
# 
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 
LYX SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCCNC(=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"                                                                                                                                                                                                                                                               
LYX SMILES_CANONICAL CACTVS               3.341 "C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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(=O)NCCCC[C@H](N)C(O)=O"                                                                                                                                                                                                                          
LYX SMILES           CACTVS               3.341 "C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(=O)NCCCC[CH](N)C(O)=O"                                                                                                                                                                                                                                    
LYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)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"                                                                                                                                                                                                                      
LYX SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NCCCCC(C(=O)O)N)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"                                                                                                                                                                                                                                                               
LYX InChI            InChI                1.03  "InChI=1S/C30H52N9O19P3S/c1-16(26(43)34-8-5-4-6-17(31)29(45)46)62-11-10-33-19(40)7-9-35-27(44)23(42)30(2,3)13-55-61(52,53)58-60(50,51)54-12-18-22(57-59(47,48)49)21(41)28(56-18)39-15-38-20-24(32)36-14-37-25(20)39/h14-18,21-23,28,41-42H,4-13,31H2,1-3H3,(H,33,40)(H,34,43)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/t16-,17-,18+,21+,22+,23-,28+/m0/s1" 
LYX InChIKey         InChI                1.03  RFJAZFUCRKBHCW-NFOKXICTSA-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 
LYX "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,5R,9R,19S,26S)-26-amino-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,19-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)" 
LYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2S)-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]propanoyl]amino]hexanoic 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 
LYX "Create component"  2002-07-22 RCSB 
LYX "Modify descriptor" 2011-06-04 RCSB 
LYX "Modify PCM"        2024-09-27 PDBE 
# 
