data_CIC
# 
_chem_comp.id                                    CIC 
_chem_comp.name                                  "CITRYL-THIOETHER-COENZYME *A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C27 H44 N7 O21 P3 S" 
_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                    2008-10-14 
_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                        927.659 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIC 
_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        6CTS 
_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 
CIC N1A  AN1  N 0 1 Y N N 19.540 -7.983  13.363 -7.837 -2.031 -6.949  N1A  CIC 1   
CIC C2A  AC2  C 0 1 Y N N 18.995 -8.618  14.450 -7.039 -1.925 -7.995  C2A  CIC 2   
CIC N3A  AN3  N 0 1 Y N N 18.208 -9.677  14.429 -5.782 -1.547 -7.890  N3A  CIC 3   
CIC C4A  AC4  C 0 1 Y N N 17.901 -10.086 13.187 -5.262 -1.248 -6.704  C4A  CIC 4   
CIC C5A  AC5  C 0 1 Y N N 18.352 -9.512  11.980 -6.069 -1.351 -5.559  C5A  CIC 5   
CIC C6A  AC6  C 0 1 Y N N 19.239 -8.345  12.090 -7.404 -1.758 -5.722  C6A  CIC 6   
CIC N6A  AN6  N 0 1 N N N 19.809 -7.723  11.086 -8.248 -1.872 -4.632  N6A  CIC 7   
CIC N7A  AN7  N 0 1 Y N N 17.870 -10.206 10.901 -5.303 -1.001 -4.498  N7A  CIC 8   
CIC C8A  AC8  C 0 1 Y N N 17.163 -11.202 11.411 -4.105 -0.702 -4.908  C8A  CIC 9   
CIC N9A  AN9  N 0 1 Y N N 17.113 -11.173 12.805 -4.028 -0.842 -6.262  N9A  CIC 10  
CIC C1B  AC1* C 0 1 N N R 16.127 -11.924 13.652 -2.847 -0.598 -7.093  C1B  CIC 11  
CIC C2B  AC2* C 0 1 N N R 14.713 -11.693 13.205 -2.747 0.899  -7.479  C2B  CIC 12  
CIC O2B  AO2* O 0 1 N N N 14.344 -10.393 13.665 -3.510 1.174  -8.655  O2B  CIC 13  
CIC C3B  AC3* C 0 1 N N S 14.010 -12.754 14.060 -1.229 1.062  -7.755  C3B  CIC 14  
CIC O3B  AO3* O 0 1 N N N 13.794 -12.304 15.388 -0.963 0.979  -9.156  O3B  CIC 15  
CIC P3B  AP3* P 0 1 N N N 12.562 -12.816 16.451 -0.252 2.360  -9.578  P3B  CIC 16  
CIC O7A  AO7  O 0 1 N N N 12.618 -12.386 17.983 1.004  2.522  -8.814  O7A  CIC 17  
CIC O8A  AO8  O 0 1 N N N 11.683 -11.738 15.666 0.077  2.335  -11.154 O8A  CIC 18  
CIC O9A  AO9  O 0 1 N N N 12.184 -14.334 16.147 -1.238 3.591  -9.256  O9A  CIC 19  
CIC C4B  AC4* C 0 1 N N R 14.943 -13.959 13.794 -0.583 -0.118 -7.005  C4B  CIC 20  
CIC O4B  AO4* O 0 1 N N N 16.240 -13.339 13.397 -1.638 -0.834 -6.340  O4B  CIC 21  
CIC C5B  AC5* C 0 1 N N N 14.612 -14.928 12.645 0.419  0.405  -5.974  C5B  CIC 22  
CIC O5B  AO5* O 0 1 N N N 14.277 -14.051 11.519 1.007  -0.696 -5.279  O5B  CIC 23  
CIC P1A  AP1  P 0 1 N N R 14.866 -14.281 10.032 2.045  -0.075 -4.217  P1A  CIC 24  
CIC O1A  AO1  O 0 1 N N N 16.375 -14.367 10.063 3.078  0.703  -4.936  O1A  CIC 25  
CIC O2A  AO2  O 0 1 N N N 14.082 -15.372 9.349  1.258  0.889  -3.197  O2A  CIC 26  
CIC O3A  AO3  O 0 1 N N N 14.409 -12.972 9.271  2.748  -1.267 -3.395  O3A  CIC 27  
CIC P2A  AP2  P 0 1 N N S 13.038 -12.522 8.470  3.768  -0.578 -2.357  P2A  CIC 28  
CIC O4A  AO4  O 0 1 N N N 12.954 -13.298 7.129  4.775  0.208  -3.104  O4A  CIC 29  
CIC O5A  AO5  O 0 1 N N N 11.729 -12.638 9.292  2.952  0.394  -1.368  O5A  CIC 30  
CIC O6A  AO6  O 0 1 N N N 13.334 -10.948 8.241  4.510  -1.719 -1.496  O6A  CIC 31  
CIC CBP  PC11 C 0 1 N N N 14.806 -9.193  7.668  6.137  -2.080 0.253   CBP  CIC 32  
CIC CCP  PC12 C 0 1 N N N 14.346 -10.602 7.330  5.397  -1.048 -0.599  CCP  CIC 33  
CIC CDP  PC13 C 0 1 N N N 15.530 -8.537  6.464  5.125  -2.900 1.055   CDP  CIC 34  
CIC CEP  PC14 C 0 1 N N N 13.524 -8.444  8.046  6.941  -3.011 -0.656  CEP  CIC 35  
CIC CAP  PC10 C 0 1 N N R 15.742 -9.261  8.900  7.087  -1.361 1.214   CAP  CIC 36  
CIC OAP  PO10 O 0 1 N N N 16.927 -9.982  8.531  8.115  -0.707 0.467   OAP  CIC 37  
CIC C9P  PC9  C 0 1 N N N 16.024 -7.838  9.470  6.317  -0.340 2.011   C9P  CIC 38  
CIC O9P  PO9  O 0 1 N N N 15.146 -7.247  10.233 6.483  0.842  1.801   O9P  CIC 39  
CIC N8P  PN8  N 0 1 N N N 17.136 -7.210  9.062  5.444  -0.741 2.956   N8P  CIC 40  
CIC C7P  PC7  C 0 1 N N N 17.483 -5.875  9.552  4.756  0.250  3.786   C7P  CIC 41  
CIC C6P  PC6  C 0 1 N N N 16.867 -4.783  8.671  3.828  -0.463 4.771   C6P  CIC 42  
CIC C5P  PC5  C 0 1 N N N 17.388 -4.854  7.262  3.121  0.556  5.624   C5P  CIC 43  
CIC O5P  PO5  O 0 1 N N N 18.606 -5.007  6.971  3.336  1.739  5.461   O5P  CIC 44  
CIC N4P  PN4  N 0 1 N N N 16.509 -4.747  6.332  2.248  0.155  6.570   N4P  CIC 45  
CIC C3P  PC3  C 0 1 N N N 16.969 -5.041  4.936  1.559  1.147  7.399   C3P  CIC 46  
CIC C2P  PC2  C 0 1 N N N 15.909 -5.637  4.011  0.632  0.433  8.385   C2P  CIC 47  
CIC S1P  PS1  S 0 1 N N N 16.489 -5.489  2.310  -0.219 1.661  9.412   S1P  CIC 48  
CIC C1P  PC1  C 0 1 N N N 15.200 -4.541  1.463  -1.219 0.562  10.453  C1P  CIC 49  
CIC C1   C1   C 0 1 N N N 14.951 -5.051  0.076  -2.048 1.399  11.430  C1   CIC 50  
CIC C2   C2   C 0 1 N N S 14.865 -6.295  -0.785 -2.891 0.473  12.308  C2   CIC 51  
CIC O2   O2   O 0 1 N N N 16.193 -6.869  -0.877 -2.030 -0.401 13.041  O2   CIC 52  
CIC C3   C3   C 0 1 N N N 14.449 -5.660  -2.112 -3.812 -0.342 11.437  C3   CIC 53  
CIC O31  O31  O 0 1 N N N 15.273 -5.213  -2.902 -3.739 -1.548 11.444  O31  CIC 54  
CIC O32  O32  O 0 1 N N N 13.267 -5.270  -2.148 -4.713 0.270  10.654  O32  CIC 55  
CIC C4   C4   C 0 1 N N N 13.783 -7.072  -0.129 -3.720 1.309  13.284  C4   CIC 56  
CIC C5   C5   C 0 1 N N N 13.243 -8.408  -0.523 -4.550 0.396  14.149  C5   CIC 57  
CIC O51  O51  O 0 1 N N N 13.583 -8.954  -1.610 -4.486 -0.800 13.999  O51  CIC 58  
CIC O52  O52  O 0 1 N N N 12.304 -8.870  0.218  -5.362 0.913  15.085  O52  CIC 59  
CIC H2A  AH2  H 0 1 N N N 19.215 -8.231  15.459 -7.432 -2.157 -8.974  H2A  CIC 60  
CIC H61A AH61 H 0 0 N N N 19.582 -7.995  10.129 -9.168 -2.154 -4.757  H61A CIC 61  
CIC H62A AH62 H 0 0 N N N 20.820 -7.771  11.206 -7.921 -1.670 -3.741  H62A CIC 62  
CIC H8A  AH8  H 0 1 N N N 16.681 -11.953 10.762 -3.292 -0.389 -4.271  H8A  CIC 63  
CIC H1B  AH1* H 0 1 N N N 16.335 -11.595 14.696 -2.871 -1.224 -7.986  H1B  CIC 64  
CIC H2B  AH2* H 0 1 N N N 14.503 -11.753 12.111 -3.064 1.535  -6.653  H2B  CIC 65  
CIC HO2A AHO2 H 0 0 N N N 13.449 -10.246 13.382 -4.431 0.965  -8.446  HO2A CIC 66  
CIC H3B  AH3* H 0 1 N N N 12.954 -13.021 13.820 -0.868 2.010  -7.355  H3B  CIC 67  
CIC HOA8 8HOA H 0 0 N N N 10.996 -12.023 16.258 0.500  3.178  -11.365 HOA8 CIC 68  
CIC HOA9 9HOA H 0 0 N N N 11.497 -14.619 16.739 -2.043 3.448  -9.773  HOA9 CIC 69  
CIC H4B  AH4* H 0 1 N N N 14.886 -14.580 14.718 -0.078 -0.775 -7.712  H4B  CIC 70  
CIC H51A AH51 H 0 0 N N N 15.417 -15.667 12.424 -0.094 1.051  -5.263  H51A CIC 71  
CIC H52A AH52 H 0 0 N N N 13.823 -15.676 12.891 1.199  0.972  -6.482  H52A CIC 72  
CIC HOA2 2HOA H 0 0 N N N 14.428 -15.507 8.474  0.596  0.343  -2.751  HOA2 CIC 73  
CIC HOA5 5HOA H 0 0 N N N 10.939 -12.379 8.830  2.308  -0.156 -0.902  HOA5 CIC 74  
CIC H121 1H12 H 0 0 N N N 15.182 -11.338 7.310  4.824  -0.384 0.049   H121 CIC 75  
CIC H122 2H12 H 0 0 N N N 14.029 -10.711 6.266  6.118  -0.463 -1.170  H122 CIC 76  
CIC H131 1H13 H 0 0 N N N 15.867 -7.503  6.711  4.470  -2.227 1.609   H131 CIC 77  
CIC H132 2H13 H 0 0 N N N 16.374 -9.167  6.099  4.529  -3.508 0.374   H132 CIC 78  
CIC H133 3H13 H 0 0 N N N 14.896 -8.552  5.546  5.654  -3.549 1.753   H133 CIC 79  
CIC H141 1H14 H 0 0 N N N 13.861 -7.410  8.293  7.707  -2.437 -1.177  H141 CIC 80  
CIC H142 2H14 H 0 0 N N N 12.727 -8.486  7.266  7.414  -3.787 -0.055  H142 CIC 81  
CIC H143 3H14 H 0 0 N N N 12.934 -8.934  8.855  6.274  -3.472 -1.385  H143 CIC 82  
CIC H10  H10  H 0 1 N N N 15.252 -9.814  9.735  7.536  -2.087 1.891   H10  CIC 83  
CIC HO1  HO1  H 0 1 N N N 17.501 -10.023 9.286  7.676  -0.075 -0.117  HO1  CIC 84  
CIC HN8  HN8  H 0 1 N N N 17.703 -7.734  8.396  5.271  -1.686 3.087   HN8  CIC 85  
CIC H71  1H7  H 0 1 N N N 17.200 -5.745  10.622 5.491  0.835  4.338   H71  CIC 86  
CIC H72  2H7  H 0 1 N N N 18.586 -5.748  9.649  4.169  0.912  3.149   H72  CIC 87  
CIC H61  1H6  H 0 1 N N N 15.752 -4.818  8.696  3.093  -1.048 4.219   H61  CIC 88  
CIC H62  2H6  H 0 1 N N N 17.017 -3.769  9.111  4.415  -1.125 5.408   H62  CIC 89  
CIC HN4  HN4  H 0 1 N N N 15.582 -4.469  6.654  2.075  -0.789 6.701   HN4  CIC 90  
CIC H31  1H3  H 0 1 N N N 17.406 -4.124  4.476  2.295  1.732  7.952   H31  CIC 91  
CIC H32  2H3  H 0 1 N N N 17.869 -5.698  4.960  0.972  1.809  6.763   H32  CIC 92  
CIC H21  1H2  H 0 1 N N N 15.642 -6.685  4.283  -0.103 -0.151 7.833   H21  CIC 93  
CIC H22  2H2  H 0 1 N N N 14.903 -5.180  4.161  1.219  -0.228 9.022   H22  CIC 94  
CIC H11  1H1  H 0 1 N N N 14.258 -4.513  2.059  -1.885 -0.027 9.824   H11  CIC 95  
CIC H12  2H1  H 0 1 N N N 15.435 -3.451  1.457  -0.563 -0.103 11.013  H12  CIC 96  
CIC H111 H11  H 0 0 N N N 13.957 -4.591  -0.133 -1.381 1.989  12.059  H111 CIC 97  
CIC H123 H12  H 0 0 N N N 15.706 -4.461  -0.494 -2.704 2.066  10.870  H123 CIC 98  
CIC HO2  HO2  H 0 1 N N N 16.139 -7.648  -1.416 -1.459 0.159  13.583  HO2  CIC 99  
CIC HO32 2HO3 H 0 0 N N N 13.008 -4.875  -2.972 -5.304 -0.252 10.096  HO32 CIC 100 
CIC H41  H41  H 0 1 N N N 14.086 -7.171  0.939  -3.053 1.899  13.913  H41  CIC 101 
CIC H42  H42  H 0 1 N N N 12.902 -6.389  -0.088 -4.376 1.976  12.724  H42  CIC 102 
CIC HO52 2HO5 H 0 0 N N N 11.960 -9.719  -0.032 -5.894 0.328  15.640  HO52 CIC 103 
# 
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 
CIC N1A C2A  SING Y N 1   
CIC N1A C6A  DOUB Y N 2   
CIC C2A N3A  DOUB Y N 3   
CIC C2A H2A  SING N N 4   
CIC N3A C4A  SING Y N 5   
CIC C4A C5A  DOUB Y N 6   
CIC C4A N9A  SING Y N 7   
CIC C5A C6A  SING Y N 8   
CIC C5A N7A  SING Y N 9   
CIC C6A N6A  SING N N 10  
CIC N6A H61A SING N N 11  
CIC N6A H62A SING N N 12  
CIC N7A C8A  DOUB Y N 13  
CIC C8A N9A  SING Y N 14  
CIC C8A H8A  SING N N 15  
CIC N9A C1B  SING N N 16  
CIC C1B C2B  SING N N 17  
CIC C1B O4B  SING N N 18  
CIC C1B H1B  SING N N 19  
CIC C2B O2B  SING N N 20  
CIC C2B C3B  SING N N 21  
CIC C2B H2B  SING N N 22  
CIC O2B HO2A SING N N 23  
CIC C3B O3B  SING N N 24  
CIC C3B C4B  SING N N 25  
CIC C3B H3B  SING N N 26  
CIC O3B P3B  SING N N 27  
CIC P3B O7A  DOUB N N 28  
CIC P3B O8A  SING N N 29  
CIC P3B O9A  SING N N 30  
CIC O8A HOA8 SING N N 31  
CIC O9A HOA9 SING N N 32  
CIC C4B O4B  SING N N 33  
CIC C4B C5B  SING N N 34  
CIC C4B H4B  SING N N 35  
CIC C5B O5B  SING N N 36  
CIC C5B H51A SING N N 37  
CIC C5B H52A SING N N 38  
CIC O5B P1A  SING N N 39  
CIC P1A O1A  DOUB N N 40  
CIC P1A O2A  SING N N 41  
CIC P1A O3A  SING N N 42  
CIC O2A HOA2 SING N N 43  
CIC O3A P2A  SING N N 44  
CIC P2A O4A  DOUB N N 45  
CIC P2A O5A  SING N N 46  
CIC P2A O6A  SING N N 47  
CIC O5A HOA5 SING N N 48  
CIC O6A CCP  SING N N 49  
CIC CBP CCP  SING N N 50  
CIC CBP CDP  SING N N 51  
CIC CBP CEP  SING N N 52  
CIC CBP CAP  SING N N 53  
CIC CCP H121 SING N N 54  
CIC CCP H122 SING N N 55  
CIC CDP H131 SING N N 56  
CIC CDP H132 SING N N 57  
CIC CDP H133 SING N N 58  
CIC CEP H141 SING N N 59  
CIC CEP H142 SING N N 60  
CIC CEP H143 SING N N 61  
CIC CAP OAP  SING N N 62  
CIC CAP C9P  SING N N 63  
CIC CAP H10  SING N N 64  
CIC OAP HO1  SING N N 65  
CIC C9P O9P  DOUB N N 66  
CIC C9P N8P  SING N N 67  
CIC N8P C7P  SING N N 68  
CIC N8P HN8  SING N N 69  
CIC C7P C6P  SING N N 70  
CIC C7P H71  SING N N 71  
CIC C7P H72  SING N N 72  
CIC C6P C5P  SING N N 73  
CIC C6P H61  SING N N 74  
CIC C6P H62  SING N N 75  
CIC C5P O5P  DOUB N N 76  
CIC C5P N4P  SING N N 77  
CIC N4P C3P  SING N N 78  
CIC N4P HN4  SING N N 79  
CIC C3P C2P  SING N N 80  
CIC C3P H31  SING N N 81  
CIC C3P H32  SING N N 82  
CIC C2P S1P  SING N N 83  
CIC C2P H21  SING N N 84  
CIC C2P H22  SING N N 85  
CIC S1P C1P  SING N N 86  
CIC C1P C1   SING N N 87  
CIC C1P H11  SING N N 88  
CIC C1P H12  SING N N 89  
CIC C1  C2   SING N N 90  
CIC C1  H111 SING N N 91  
CIC C1  H123 SING N N 92  
CIC C2  O2   SING N N 93  
CIC C2  C3   SING N N 94  
CIC C2  C4   SING N N 95  
CIC O2  HO2  SING N N 96  
CIC C3  O31  DOUB N N 97  
CIC C3  O32  SING N N 98  
CIC O32 HO32 SING N N 99  
CIC C4  C5   SING N N 100 
CIC C4  H41  SING N N 101 
CIC C4  H42  SING N N 102 
CIC C5  O51  DOUB N N 103 
CIC C5  O52  SING N N 104 
CIC O52 HO52 SING N N 105 
# 
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 
CIC SMILES           ACDLabs              10.04 O=C(O)C(O)(CC(=O)O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
CIC InChI            InChI                1.02b 
;InChI=1/C27H44N7O21P3S/c1-26(2,20(39)23(40)30-5-3-15(35)29-6-8-59-7-4-27(43,25(41)42)9-16(36)37)11-52-58(49,50)55-57(47,48)51-10-14-19(54-56(44,45)46)18(38)24(53-14)34-13-33-17-21(28)31-12-32-22(17)34/h12-14,18-20,24,38-39,43H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,47,48)(H,49,50)(H2,28,31,32)(H2,44,45,46)/t14-,18-,19-,20+,24-,27-/m1/s1/f/h29-30,36,41,44-45,47,49H,28H2
;
CIC InChIKey         InChI                1.02b VPFUWJMPUQBRCJ-LFTIROKGDQ 
CIC 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)NCCSCC[C@@](O)(CC(O)=O)C(O)=O 
CIC 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)NCCSCC[C](O)(CC(O)=O)C(O)=O 
CIC 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)NCCSCC[C@@](CC(=O)O)(C(=O)O)O)O 
CIC 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)NCCSCCC(CC(=O)O)(C(=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 
CIC "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S)-2-{(12R,16S,18R)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-12,16,18-trihydroxy-13,13-dimethyl-16,18-dioxido-7,11-dioxo-15,17,19-trioxa-3-thia-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)
;
CIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S)-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]ethyl]-2-hydroxy-butanedioic acid
;
# 
