data_A9A
# 
_chem_comp.id                                    A9A 
_chem_comp.name                                  1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VALYL-N-METHYLTYROSYL-LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY-2-PIPERIDONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H72 N10 O16 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         A90720A 
_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                        1041.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9A 
_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        1TPS 
_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 
A9A C1   C1   C 0 1 N N N 23.088 0.026  33.588 3.546  0.918  -1.425  C1   A9A 1   
A9A C2   C2   C 0 1 N N S 23.492 0.424  35.009 3.521  2.073  -2.393  C2   A9A 2   
A9A N3   N3   N 0 1 N N N 22.314 0.804  35.778 3.230  1.555  -3.745  N3   A9A 3   
A9A C4   C4   C 0 1 N N N 21.935 2.072  35.874 1.934  1.222  -4.000  C4   A9A 4   
A9A C5   C5   C 0 1 N N S 20.556 2.326  36.462 1.573  0.681  -5.359  C5   A9A 5   
A9A N6   N6   N 0 1 N N N 20.327 1.524  37.661 0.105  0.779  -5.534  N6   A9A 6   
A9A C7   C7   C 0 1 N N N 19.238 0.773  37.835 -0.590 -0.354 -5.216  C7   A9A 7   
A9A C8   C8   C 0 1 N N S 18.204 0.715  36.695 -2.088 -0.352 -5.379  C8   A9A 8   
A9A N9   N9   N 0 1 N N N 18.446 -0.335 35.682 -2.671 -1.442 -4.595  N9   A9A 9   
A9A C10  C10  C 0 1 N N N 18.476 0.069  34.390 -2.116 -1.734 -3.419  C10  A9A 10  
A9A C11  C11  C 0 1 N N S 18.620 -0.999 33.317 -2.620 -2.824 -2.515  C11  A9A 11  
A9A N12  N12  N 0 1 N N N 19.380 -0.450 32.195 -2.640 -2.320 -1.126  N12  A9A 12  
A9A C13  C13  C 0 1 N N N 18.764 -0.010 31.102 -1.509 -2.526 -0.398  C13  A9A 13  
A9A C14  C14  C 0 1 N N S 19.607 0.836  30.149 -1.431 -1.998 1.010   C14  A9A 14  
A9A N15  N15  N 0 1 N N N 20.985 0.380  30.094 -0.019 -1.683 1.315   N15  A9A 15  
A9A C16  C16  C 0 1 N N N 21.930 1.117  30.661 0.307  -0.361 1.373   C16  A9A 16  
A9A C17  C17  C 0 1 N N S 23.377 0.719  30.372 1.739  0.023  1.645   C17  A9A 17  
A9A C18  C18  C 0 1 N N R 23.808 -0.411 31.337 2.596  -0.321 0.424   C18  A9A 18  
A9A O19  O19  O 0 1 N N N 24.001 0.117  32.664 2.571  0.788  -0.512  O19  A9A 19  
A9A N20  N20  N 0 1 N N N 24.222 1.898  30.486 2.231  -0.714 2.811   N20  A9A 20  
A9A C21  C21  C 0 1 N N N 24.120 2.897  29.615 2.094  -0.190 4.046   C21  A9A 21  
A9A C22  C22  C 0 1 N N R 25.095 4.048  29.776 2.708  -0.888 5.232   C22  A9A 22  
A9A N23  N23  N 0 1 N N N 24.362 5.309  29.715 2.141  -0.341 6.467   N23  A9A 23  
A9A C24  C24  C 0 1 N N N 24.327 6.157  30.732 1.965  -1.139 7.539   C24  A9A 24  
A9A C25  C25  C 0 1 N N R 23.484 7.405  30.539 1.295  -0.600 8.777   C25  A9A 25  
A9A C26  C26  C 0 1 N N N 24.392 8.619  30.336 -0.119 -0.131 8.428   C26  A9A 26  
A9A O27  O27  O 0 1 N N N 21.942 -0.360 33.340 4.443  0.110  -1.471  O27  A9A 27  
A9A C28  C28  C 0 1 N N N 24.269 -0.736 35.687 2.435  3.067  -1.977  C28  A9A 28  
A9A C29  C29  C 0 1 N N N 24.489 -0.415 37.152 2.817  3.712  -0.644  C29  A9A 29  
A9A C30  C30  C 0 1 N N N 23.530 -2.049 35.541 2.299  4.151  -3.048  C30  A9A 30  
A9A O31  O31  O 0 1 N N N 22.654 3.014  35.533 1.084  1.360  -3.146  O31  A9A 31  
A9A O32  O32  O 0 1 N N N 19.031 0.150  38.879 -0.013 -1.341 -4.811  O32  A9A 32  
A9A O33  O33  O 0 1 N N N 18.372 1.257  34.068 -1.156 -1.087 -3.060  O33  A9A 33  
A9A O34  O34  O 0 1 N N N 17.588 -0.274 30.858 -0.572 -3.127 -0.879  O34  A9A 34  
A9A O35  O35  O 0 1 N N N 21.665 2.115  31.346 -0.540 0.490  1.210   O35  A9A 35  
A9A C36  C36  C 0 1 N N N 20.404 3.816  36.781 2.278  1.501  -6.442  C36  A9A 36  
A9A C37  C37  C 0 1 Y N N 18.978 4.227  37.037 2.077  0.843  -7.782  C37  A9A 37  
A9A C38  C38  C 0 1 Y N N 18.376 4.016  38.282 1.109  1.320  -8.647  C38  A9A 38  
A9A C39  C39  C 0 1 Y N N 17.040 4.360  38.500 0.922  0.718  -9.876  C39  A9A 39  
A9A C40  C40  C 0 1 Y N N 16.303 4.920  37.462 1.706  -0.366 -10.242 C40  A9A 40  
A9A O41  O41  O 0 1 N N N 14.994 5.304  37.646 1.524  -0.960 -11.451 O41  A9A 41  
A9A C42  C42  C 0 1 Y N N 16.888 5.136  36.225 2.676  -0.842 -9.373  C42  A9A 42  
A9A C43  C43  C 0 1 Y N N 18.215 4.789  36.021 2.863  -0.233 -8.147  C43  A9A 43  
A9A C44  C44  C 0 1 N N N 21.347 1.586  38.707 -0.551 1.999  -6.011  C44  A9A 44  
A9A C45  C45  C 0 1 N N N 16.821 0.371  37.268 -2.651 0.983  -4.890  C45  A9A 45  
A9A C46  C46  C 0 1 N N N 15.536 0.376  36.436 -4.178 0.951  -4.965  C46  A9A 46  
A9A C47  C47  C 0 1 N N N 14.364 0.184  37.390 -4.739 2.309  -4.536  C47  A9A 47  
A9A C48  C48  C 0 1 N N N 15.379 1.671  35.682 -4.612 0.651  -6.401  C48  A9A 48  
A9A C49  C49  C 0 1 N N N 19.282 -2.259 33.868 -4.040 -3.223 -2.923  C49  A9A 49  
A9A C50  C50  C 0 1 N N N 18.716 -2.638 35.211 -4.041 -3.476 -4.438  C50  A9A 50  
A9A C51  C51  C 0 1 N N R 18.975 -1.576 36.282 -3.826 -2.139 -5.149  C51  A9A 51  
A9A O52  O52  O 0 1 N N N 20.393 -1.468 36.456 -4.990 -1.327 -4.984  O52  A9A 52  
A9A C53  C53  C 0 1 N N N 19.022 0.899  28.736 -2.283 -0.733 1.134   C53  A9A 53  
A9A C54  C54  C 0 1 N N N 19.599 2.065  27.966 -2.217 -0.212 2.571   C54  A9A 54  
A9A C55  C55  C 0 1 N N N 19.292 2.071  26.478 -2.954 1.125  2.662   C55  A9A 55  
A9A N56  N56  N 0 1 N N N 19.721 3.356  25.924 -2.891 1.624  4.038   N56  A9A 56  
A9A C57  C57  C 0 1 N N N 19.486 3.779  24.682 -3.488 2.819  4.364   C57  A9A 57  
A9A N58  N58  N 0 1 N N N 18.813 3.022  23.823 -3.428 3.288  5.655   N58  A9A 58  
A9A N59  N59  N 0 1 N N N 19.879 4.994  24.319 -4.110 3.508  3.449   N59  A9A 59  
A9A C60  C60  C 0 1 N N N 25.107 -1.079 30.868 2.039  -1.574 -0.253  C60  A9A 60  
A9A O61  O61  O 0 1 N N N 23.298 2.910  28.698 1.478  0.842  4.202   O61  A9A 61  
A9A C62  C62  C 0 1 N N N 26.132 3.988  28.654 4.222  -0.670 5.225   C62  A9A 62  
A9A C63  C63  C 0 1 N N N 27.211 5.066  28.716 4.837  -1.405 4.032   C63  A9A 63  
A9A C64  C64  C 0 1 N N N 28.174 4.736  29.836 6.326  -1.063 3.935   C64  A9A 64  
A9A C65  C65  C 0 1 N N N 27.942 5.188  27.386 4.672  -2.914 4.222   C65  A9A 65  
A9A O66  O66  O 0 1 N N N 24.959 5.977  31.772 2.345  -2.290 7.508   O66  A9A 66  
A9A O67  O67  O 0 1 N N N 22.701 7.202  29.367 1.225  -1.629 9.766   O67  A9A 67  
A9A O68  O68  O 0 1 N N N 25.271 8.292  29.213 -0.754 0.378  9.602   O68  A9A 68  
A9A S69  S69  S 0 1 N N N 26.476 9.245  28.884 -2.149 0.825  9.188   S69  A9A 69  
A9A O70  O70  O 0 1 N N N 25.869 10.570 28.556 -2.554 1.777  10.162  O70  A9A 70  
A9A O71  O71  O 0 1 N N N 27.381 9.339  30.060 -2.080 1.058  7.788   O71  A9A 71  
A9A O72  O72  O 0 1 N N N 27.243 8.681  27.713 -3.079 -0.366 9.363   O72  A9A 72  
A9A H2   H2   H 0 1 N N N 24.169 1.308  34.966 4.491  2.570  -2.393  H2   A9A 73  
A9A H3   H3   H 0 1 N N N 21.719 0.143  36.278 3.924  1.458  -4.416  H3   A9A 74  
A9A H5   H5   H 0 1 N N N 19.792 2.024  35.707 1.881  -0.361 -5.432  H5   A9A 75  
A9A H8   H8   H 0 1 N N N 18.277 1.718  36.215 -2.338 -0.487 -6.432  H8   A9A 76  
A9A H11  H11  H 0 1 N N N 17.605 -1.297 32.963 -1.962 -3.687 -2.572  H11  A9A 77  
A9A H12  H12  H 0 1 N N N 20.396 -0.369 32.173 -3.415 -1.870 -0.755  H12  A9A 78  
A9A H14  H14  H 0 1 N N N 19.588 1.868  30.570 -1.796 -2.754 1.705   H14  A9A 79  
A9A H15  H15  H 0 1 N N N 21.297 -0.481 29.645 0.638  -2.379 1.465   H15  A9A 80  
A9A H17  H17  H 0 1 N N N 23.478 0.322  29.334 1.797  1.093  1.840   H17  A9A 81  
A9A H18  H18  H 0 1 N N N 22.996 -1.175 31.347 3.623  -0.505 0.742   H18  A9A 82  
A9A H20  H20  H 0 1 N N N 24.922 2.031  31.215 2.655  -1.578 2.695   H20  A9A 83  
A9A H22  H22  H 0 1 N N N 25.615 3.974  30.759 2.494  -1.956 5.176   H22  A9A 84  
A9A H23  H23  H 0 1 N N N 23.834 5.621  28.899 1.893  0.595  6.514   H23  A9A 85  
A9A H25  H25  H 0 1 N N N 22.839 7.588  31.430 1.870  0.239  9.166   H25  A9A 86  
A9A H261 1H26 H 0 0 N N N 23.831 9.572  30.196 -0.065 0.652  7.673   H261 A9A 87  
A9A H262 2H26 H 0 0 N N N 24.943 8.918  31.257 -0.694 -0.971 8.039   H262 A9A 88  
A9A H28  H28  H 0 1 N N N 25.256 -0.843 35.180 1.485  2.543  -1.868  H28  A9A 89  
A9A H291 1H29 H 0 0 N N N 25.047 -1.248 37.639 2.043  4.421  -0.348  H291 A9A 90  
A9A H292 2H29 H 0 0 N N N 24.993 0.568  37.295 2.914  2.940  0.118   H292 A9A 91  
A9A H293 3H29 H 0 0 N N N 23.534 -0.184 37.679 3.767  4.236  -0.753  H293 A9A 92  
A9A H301 1H30 H 0 0 N N N 24.088 -2.882 36.028 3.249  4.675  -3.157  H301 A9A 93  
A9A H302 2H30 H 0 0 N N N 22.485 -1.976 35.924 2.027  3.692  -3.998  H302 A9A 94  
A9A H303 3H30 H 0 0 N N N 23.304 -2.275 34.472 1.525  4.860  -2.752  H303 A9A 95  
A9A H361 1H36 H 0 0 N N N 21.059 4.107  37.634 1.861  2.508  -6.465  H361 A9A 96  
A9A H362 2H36 H 0 0 N N N 20.858 4.441  35.977 3.344  1.555  -6.220  H362 A9A 97  
A9A H38  H38  H 0 1 N N N 18.963 3.572  39.103 0.499  2.164  -8.361  H38  A9A 98  
A9A H39  H39  H 0 1 N N N 16.570 4.190  39.483 0.165  1.090  -10.551 H39  A9A 99  
A9A H41  H41  H 0 1 N N N 14.490 5.686  36.937 2.106  -0.506 -12.076 H41  A9A 100 
A9A H42  H42  H 0 1 N N N 16.299 5.582  35.405 3.288  -1.686 -9.656  H42  A9A 101 
A9A H43  H43  H 0 1 N N N 18.672 4.963  35.032 3.619  -0.604 -7.471  H43  A9A 102 
A9A H441 1H44 H 0 0 N N N 21.172 0.973  39.622 0.163  2.601  -6.572  H441 A9A 103 
A9A H442 2H44 H 0 0 N N N 22.341 1.329  38.272 -1.387 1.732  -6.657  H442 A9A 104 
A9A H443 3H44 H 0 0 N N N 21.517 2.648  38.997 -0.919 2.571  -5.159  H443 A9A 105 
A9A H451 1H45 H 0 0 N N N 16.901 -0.633 37.744 -2.341 1.152  -3.858  H451 A9A 106 
A9A H452 2H45 H 0 0 N N N 16.650 1.040  38.143 -2.273 1.789  -5.519  H452 A9A 107 
A9A H46  H46  H 0 1 N N N 15.574 -0.445 35.683 -4.559 0.175  -4.301  H46  A9A 108 
A9A H471 1H47 H 0 0 N N N 13.428 0.187  36.784 -5.827 2.286  -4.589  H471 A9A 109 
A9A H472 2H47 H 0 0 N N N 14.466 -0.728 38.023 -4.430 2.522  -3.513  H472 A9A 110 
A9A H473 3H47 H 0 0 N N N 14.349 0.934  38.214 -4.359 3.085  -5.200  H473 A9A 111 
A9A H481 1H48 H 0 0 N N N 14.443 1.674  35.076 -4.232 1.427  -7.065  H481 A9A 112 
A9A H482 2H48 H 0 0 N N N 15.428 2.551  36.364 -4.213 -0.315 -6.707  H482 A9A 113 
A9A H483 3H48 H 0 0 N N N 16.274 1.890  35.054 -5.701 0.628  -6.455  H483 A9A 114 
A9A H491 1H49 H 0 0 N N N 19.215 -3.104 33.144 -4.733 -2.417 -2.683  H491 A9A 115 
A9A H492 2H49 H 0 0 N N N 20.391 -2.152 33.908 -4.333 -4.132 -2.397  H492 A9A 116 
A9A H501 1H50 H 0 0 N N N 17.628 -2.872 35.135 -4.998 -3.902 -4.738  H501 A9A 117 
A9A H502 2H50 H 0 0 N N N 19.093 -3.635 35.537 -3.235 -4.163 -4.696  H502 A9A 118 
A9A H51  H51  H 0 1 N N N 18.510 -1.798 37.271 -3.662 -2.320 -6.211  H51  A9A 119 
A9A H52  H52  H 0 1 N N N 20.733 -2.266 36.842 -5.731 -1.821 -5.361  H52  A9A 120 
A9A H531 1H53 H 0 0 N N N 19.158 -0.063 28.190 -1.903 0.028  0.453   H531 A9A 121 
A9A H532 2H53 H 0 0 N N N 17.907 0.926  28.752 -3.317 -0.965 0.879   H532 A9A 122 
A9A H541 1H54 H 0 0 N N N 19.277 3.027  28.428 -2.686 -0.932 3.241   H541 A9A 123 
A9A H542 2H54 H 0 0 N N N 20.699 2.127  28.131 -1.175 -0.073 2.859   H542 A9A 124 
A9A H551 1H55 H 0 0 N N N 19.742 1.201  25.943 -2.485 1.845  1.992   H551 A9A 125 
A9A H552 2H55 H 0 0 N N N 18.222 1.845  26.259 -3.996 0.986  2.374   H552 A9A 126 
A9A H56  H56  H 0 1 N N N 20.729 3.411  26.064 -2.427 1.112  4.719   H56  A9A 127 
A9A H581 1H58 H 0 0 N N N 18.633 3.345  22.872 -3.849 4.131  5.885   H581 A9A 128 
A9A H582 2H58 H 0 0 N N N 17.920 2.774  24.249 -2.965 2.776  6.336   H582 A9A 129 
A9A H59  H59  H 0 1 N N N 20.838 5.199  24.597 -4.531 4.351  3.679   H59  A9A 130 
A9A H601 1H60 H 0 0 N N N 25.417 -1.893 31.563 2.650  -1.819 -1.122  H601 A9A 131 
A9A H602 2H60 H 0 0 N N N 25.022 -1.446 29.818 2.058  -2.406 0.450   H602 A9A 132 
A9A H603 3H60 H 0 0 N N N 25.921 -0.332 30.722 1.013  -1.390 -0.570  H603 A9A 133 
A9A H621 1H62 H 0 0 N N N 26.599 2.976  28.615 4.649  -1.058 6.150   H621 A9A 134 
A9A H622 2H62 H 0 0 N N N 25.626 4.006  27.660 4.435  0.395  5.145   H622 A9A 135 
A9A H63  H63  H 0 1 N N N 26.732 6.052  28.919 4.334  -1.096 3.116   H63  A9A 136 
A9A H641 1H64 H 0 0 N N N 28.962 5.523  29.881 6.764  -1.586 3.086   H641 A9A 137 
A9A H642 2H64 H 0 0 N N N 27.656 4.596  30.813 6.444  0.011  3.800   H642 A9A 138 
A9A H643 3H64 H 0 0 N N N 28.602 3.711  29.739 6.830  -1.372 4.851   H643 A9A 139 
A9A H651 1H65 H 0 0 N N N 28.730 5.975  27.431 5.247  -3.236 5.090   H651 A9A 140 
A9A H652 2H65 H 0 0 N N N 28.359 4.208  27.055 3.619  -3.147 4.377   H652 A9A 141 
A9A H653 3H65 H 0 0 N N N 27.233 5.364  26.543 5.033  -3.433 3.334   H653 A9A 142 
A9A H67  H67  H 0 1 N N N 22.173 7.982  29.246 0.709  -2.351 9.383   H67  A9A 143 
A9A H72  H72  H 0 1 N N N 27.971 9.257  27.514 -3.962 -0.073 9.098   H72  A9A 144 
# 
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 
A9A C1  C2   SING N N 1   
A9A C1  O19  SING N N 2   
A9A C1  O27  DOUB N N 3   
A9A C2  N3   SING N N 4   
A9A C2  C28  SING N N 5   
A9A C2  H2   SING N N 6   
A9A N3  C4   SING N N 7   
A9A N3  H3   SING N N 8   
A9A C4  C5   SING N N 9   
A9A C4  O31  DOUB N N 10  
A9A C5  N6   SING N N 11  
A9A C5  C36  SING N N 12  
A9A C5  H5   SING N N 13  
A9A N6  C7   SING N N 14  
A9A N6  C44  SING N N 15  
A9A C7  C8   SING N N 16  
A9A C7  O32  DOUB N N 17  
A9A C8  N9   SING N N 18  
A9A C8  C45  SING N N 19  
A9A C8  H8   SING N N 20  
A9A N9  C10  SING N N 21  
A9A N9  C51  SING N N 22  
A9A C10 C11  SING N N 23  
A9A C10 O33  DOUB N N 24  
A9A C11 N12  SING N N 25  
A9A C11 C49  SING N N 26  
A9A C11 H11  SING N N 27  
A9A N12 C13  SING N N 28  
A9A N12 H12  SING N N 29  
A9A C13 C14  SING N N 30  
A9A C13 O34  DOUB N N 31  
A9A C14 N15  SING N N 32  
A9A C14 C53  SING N N 33  
A9A C14 H14  SING N N 34  
A9A N15 C16  SING N N 35  
A9A N15 H15  SING N N 36  
A9A C16 C17  SING N N 37  
A9A C16 O35  DOUB N N 38  
A9A C17 C18  SING N N 39  
A9A C17 N20  SING N N 40  
A9A C17 H17  SING N N 41  
A9A C18 O19  SING N N 42  
A9A C18 C60  SING N N 43  
A9A C18 H18  SING N N 44  
A9A N20 C21  SING N N 45  
A9A N20 H20  SING N N 46  
A9A C21 C22  SING N N 47  
A9A C21 O61  DOUB N N 48  
A9A C22 N23  SING N N 49  
A9A C22 C62  SING N N 50  
A9A C22 H22  SING N N 51  
A9A N23 C24  SING N N 52  
A9A N23 H23  SING N N 53  
A9A C24 C25  SING N N 54  
A9A C24 O66  DOUB N N 55  
A9A C25 C26  SING N N 56  
A9A C25 O67  SING N N 57  
A9A C25 H25  SING N N 58  
A9A C26 O68  SING N N 59  
A9A C26 H261 SING N N 60  
A9A C26 H262 SING N N 61  
A9A C28 C29  SING N N 62  
A9A C28 C30  SING N N 63  
A9A C28 H28  SING N N 64  
A9A C29 H291 SING N N 65  
A9A C29 H292 SING N N 66  
A9A C29 H293 SING N N 67  
A9A C30 H301 SING N N 68  
A9A C30 H302 SING N N 69  
A9A C30 H303 SING N N 70  
A9A C36 C37  SING N N 71  
A9A C36 H361 SING N N 72  
A9A C36 H362 SING N N 73  
A9A C37 C38  DOUB Y N 74  
A9A C37 C43  SING Y N 75  
A9A C38 C39  SING Y N 76  
A9A C38 H38  SING N N 77  
A9A C39 C40  DOUB Y N 78  
A9A C39 H39  SING N N 79  
A9A C40 O41  SING N N 80  
A9A C40 C42  SING Y N 81  
A9A O41 H41  SING N N 82  
A9A C42 C43  DOUB Y N 83  
A9A C42 H42  SING N N 84  
A9A C43 H43  SING N N 85  
A9A C44 H441 SING N N 86  
A9A C44 H442 SING N N 87  
A9A C44 H443 SING N N 88  
A9A C45 C46  SING N N 89  
A9A C45 H451 SING N N 90  
A9A C45 H452 SING N N 91  
A9A C46 C47  SING N N 92  
A9A C46 C48  SING N N 93  
A9A C46 H46  SING N N 94  
A9A C47 H471 SING N N 95  
A9A C47 H472 SING N N 96  
A9A C47 H473 SING N N 97  
A9A C48 H481 SING N N 98  
A9A C48 H482 SING N N 99  
A9A C48 H483 SING N N 100 
A9A C49 C50  SING N N 101 
A9A C49 H491 SING N N 102 
A9A C49 H492 SING N N 103 
A9A C50 C51  SING N N 104 
A9A C50 H501 SING N N 105 
A9A C50 H502 SING N N 106 
A9A C51 O52  SING N N 107 
A9A C51 H51  SING N N 108 
A9A O52 H52  SING N N 109 
A9A C53 C54  SING N N 110 
A9A C53 H531 SING N N 111 
A9A C53 H532 SING N N 112 
A9A C54 C55  SING N N 113 
A9A C54 H541 SING N N 114 
A9A C54 H542 SING N N 115 
A9A C55 N56  SING N N 116 
A9A C55 H551 SING N N 117 
A9A C55 H552 SING N N 118 
A9A N56 C57  SING N N 119 
A9A N56 H56  SING N N 120 
A9A C57 N58  SING N N 121 
A9A C57 N59  DOUB N N 122 
A9A N58 H581 SING N N 123 
A9A N58 H582 SING N N 124 
A9A N59 H59  SING N N 125 
A9A C60 H601 SING N N 126 
A9A C60 H602 SING N N 127 
A9A C60 H603 SING N N 128 
A9A C62 C63  SING N N 129 
A9A C62 H621 SING N N 130 
A9A C62 H622 SING N N 131 
A9A C63 C64  SING N N 132 
A9A C63 C65  SING N N 133 
A9A C63 H63  SING N N 134 
A9A C64 H641 SING N N 135 
A9A C64 H642 SING N N 136 
A9A C64 H643 SING N N 137 
A9A C65 H651 SING N N 138 
A9A C65 H652 SING N N 139 
A9A C65 H653 SING N N 140 
A9A O67 H67  SING N N 141 
A9A O68 S69  SING N N 142 
A9A S69 O70  DOUB N N 143 
A9A S69 O71  DOUB N N 144 
A9A S69 O72  SING N N 145 
A9A O72 H72  SING N N 146 
# 
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 
A9A SMILES           ACDLabs              10.04 O=S(=O)(O)OCC(O)C(=O)NC(C(=O)NC1C(=O)NC(C(=O)NC3C(=O)N(C(C(=O)N(C)C(C(=O)NC(C(=O)OC1C)C(C)C)Cc2ccc(O)cc2)CC(C)C)C(O)CC3)CCCNC(=[N@H])N)CC(C)C 
A9A InChI            InChI                1.02b 
;InChI=1/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/t25-,28+,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1/f/h46,48-53,67H,47H2/b46-45-
;
A9A InChIKey         InChI                1.02b VVBXXVAFSPEIJQ-CBUFLHHZDN 
A9A SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](NC(=O)[C@H](O)CO[S](O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N3[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C3=O)C(C)C 
A9A SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](O)CO[S](O)(=O)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)N(C)C(=O)[CH](CC(C)C)N3[CH](O)CC[CH](NC(=O)[CH](CCCNC(N)=N)NC1=O)C3=O)C(C)C 
A9A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)Cc3ccc(cc3)O)C)CC(C)C)O)CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](COS(=O)(=O)O)O 
A9A SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)Cc3ccc(cc3)O)C)CC(C)C)O)CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(COS(=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 
A9A "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R)-3-{[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-8-(1-methylethyl)-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]carbamoyl}-3-methylbutyl]amino}-2-hydroxy-3-oxopropyl hydrogen sulfate
;
A9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-carbamimidamidopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-2-hydroxy-3-oxo-propyl] hydrogen sulfate
;
# 
