data_GAH
# 
_chem_comp.id                                    GAH 
_chem_comp.name                                  N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H61 N11 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-14 
_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                        767.961 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAH 
_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        ? 
_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 
GAH C1   C1   C 0 1 N N N 13.465 -19.277 10.611 8.202   -1.286 -0.827 C1   GAH 1   
GAH C6   C6   C 0 1 N N N 14.054 -20.195 11.842 9.095   -0.516 -1.802 C6   GAH 2   
GAH C7   C7   C 0 1 N N N 15.188 -21.327 11.607 10.193  -1.442 -2.329 C7   GAH 3   
GAH N8   N8   N 0 1 N N N 15.811 -21.794 12.925 11.073  -1.834 -1.225 N8   GAH 4   
GAH C9   C9   C 0 1 N N N 15.204 -22.820 13.652 12.139  -2.669 -1.459 C9   GAH 5   
GAH N11  N11  N 0 1 N N N 15.080 -24.048 13.101 12.922  -3.018 -0.477 N11  GAH 6   
GAH N10  N10  N 0 1 N N N 14.739 -22.588 14.876 12.380  -3.137 -2.729 N10  GAH 7   
GAH C5   C5   C 0 1 N N N 14.540 -19.209 12.947 8.252   -0.007 -2.973 C5   GAH 8   
GAH C4   C4   C 0 1 N N N 13.543 -18.092 13.412 7.153   0.919  -2.446 C4   GAH 9   
GAH C3   C3   C 0 1 N N N 12.103 -18.096 12.836 6.261   0.148  -1.471 C3   GAH 10  
GAH C12  C12  C 0 1 N N N 11.376 -16.896 13.516 5.179   1.060  -0.952 C12  GAH 11  
GAH N14  N14  N 0 1 N N N 11.010 -15.929 12.559 4.269   0.595  -0.073 N14  GAH 12  
GAH C15  C15  C 0 1 N N R 10.393 -14.547 12.344 3.153   1.446  0.346  C15  GAH 13  
GAH C17  C17  C 0 1 N N N 10.960 -13.364 13.273 2.006   0.582  0.801  C17  GAH 14  
GAH N25  N25  N 0 1 N N N 10.277 -12.486 14.217 0.842   1.150  1.176  N25  GAH 15  
GAH C28  C28  C 0 1 N N S 10.293 -11.117 14.835 -0.417  0.646  1.758  C28  GAH 16  
GAH C29  C29  C 0 1 N N N 11.592 -11.103 15.772 -1.444  0.244  0.731  C29  GAH 17  
GAH N31  N31  N 0 1 N N N 12.804 -10.323 15.684 -2.655  -0.195 1.125  N31  GAH 18  
GAH C32  C32  C 0 1 N N R 14.178 -10.667 16.299 -3.653  -0.586 0.126  C32  GAH 19  
GAH C41  C41  C 0 1 N N N 15.042 -11.974 16.171 -4.617  -1.570 0.737  C41  GAH 20  
GAH N43  N43  N 0 1 N N N 14.939 -13.134 15.547 -5.628  -2.070 -0.001 N43  GAH 21  
GAH C44  C44  C 0 1 N N S 15.570 -14.345 15.106 -6.565  -3.027 0.593  C44  GAH 22  
GAH C48  C48  C 0 1 N N N 14.601 -15.488 15.481 -7.898  -2.967 -0.156 C48  GAH 23  
GAH C49  C49  C 0 1 N N N 14.113 -15.605 16.928 -8.537  -1.592 0.050  C49  GAH 24  
GAH C50  C50  C 0 1 N N N 13.100 -16.751 17.294 -9.870  -1.532 -0.699 C50  GAH 25  
GAH C51  C51  C 0 1 N N N 12.748 -16.644 18.815 -10.510 -0.158 -0.493 C51  GAH 26  
GAH N52  N52  N 0 1 N N N 11.761 -17.682 19.273 -11.786 -0.101 -1.210 N52  GAH 27  
GAH C53  C53  C 0 1 N N N 10.910 -17.481 20.279 -12.546 1.044  -1.171 C53  GAH 28  
GAH N55  N55  N 0 1 N N N 10.811 -16.386 20.999 -13.681 1.095  -1.809 N55  GAH 29  
GAH N54  N54  N 0 1 N N N 10.076 -18.498 20.581 -12.108 2.136  -0.459 N54  GAH 30  
GAH C45  C45  C 0 1 N N N 15.929 -14.351 13.589 -5.995  -4.418 0.493  C45  GAH 31  
GAH N47  N47  N 0 1 N N N 16.790 -13.372 13.045 -6.688  -5.467 0.978  N47  GAH 32  
GAH O46  O46  O 0 1 N N N 15.490 -15.150 12.851 -4.912  -4.593 -0.024 O46  GAH 33  
GAH O42  O42  O 0 1 N N N 16.115 -11.956 16.791 -4.484  -1.911 1.893  O42  GAH 34  
GAH C33  C33  C 0 1 N N N 15.115 -9.399  15.901 -4.418  0.653  -0.343 C33  GAH 35  
GAH O30  O30  O 0 1 N N N 11.510 -11.910 16.734 -1.179  0.316  -0.451 O30  GAH 36  
GAH C27  C27  C 0 1 N N N 9.068  -11.512 15.508 -0.614  2.071  2.308  C27  GAH 37  
GAH C26  C26  C 0 1 N N N 9.047  -12.946 14.871 0.312   2.531  1.168  C26  GAH 38  
GAH O24  O24  O 0 1 N N N 12.119 -13.145 13.131 2.129   -0.624 0.831  O24  GAH 39  
GAH C16  C16  C 0 1 N N N 10.172 -14.001 10.857 3.603   2.346  1.499  C16  GAH 40  
GAH O13  O13  O 0 1 N N N 11.107 -16.916 14.734 5.127   2.213  -1.325 O13  GAH 41  
GAH C2   C2   C 0 1 N N N 12.321 -18.177 11.158 7.104   -0.361 -0.300 C2   GAH 42  
GAH C18  C18  C 0 1 N N N 8.697  -14.115 10.287 4.228   1.488  2.601  C18  GAH 43  
GAH C23  C23  C 0 1 N N N 7.607  -14.673 11.408 4.941   2.393  3.608  C23  GAH 44  
GAH C22  C22  C 0 1 N N N 6.162  -14.738 10.792 5.566   1.535  4.711  C22  GAH 45  
GAH C21  C21  C 0 1 N N N 5.675  -13.307 10.305 4.469   0.743  5.424  C21  GAH 46  
GAH C20  C20  C 0 1 N N N 6.698  -12.650 9.282  3.756   -0.162 4.416  C20  GAH 47  
GAH C19  C19  C 0 1 N N N 8.159  -12.634 9.830  3.131   0.696  3.314  C19  GAH 48  
GAH C34  C34  C 0 1 Y N N 15.760 -9.418  14.420 -3.475  1.583  -1.064 C34  GAH 49  
GAH C39  C39  C 0 1 Y N N 16.957 -10.197 14.180 -3.295  1.461  -2.429 C39  GAH 50  
GAH C38  C38  C 0 1 Y N N 17.613 -10.252 12.891 -2.432  2.311  -3.092 C38  GAH 51  
GAH C37  C37  C 0 1 Y N N 17.119 -9.527  11.763 -1.744  3.288  -2.386 C37  GAH 52  
GAH O40  O40  O 0 1 N N N 17.799 -9.617  10.547 -0.894  4.126  -3.036 O40  GAH 53  
GAH C36  C36  C 0 1 Y N N 15.917 -8.719  11.928 -1.927  3.408  -1.016 C36  GAH 54  
GAH C35  C35  C 0 1 Y N N 15.223 -8.658  13.262 -2.796  2.559  -0.359 C35  GAH 55  
GAH H11A 1H1  H 0 0 N N N 13.061 -19.910 9.787  7.748   -2.133 -1.343 H11A GAH 56  
GAH H12  2H1  H 0 1 N N N 14.285 -18.769 10.052 8.803   -1.649 0.007  H12  GAH 57  
GAH H6   H6   H 0 1 N N N 13.185 -20.849 12.087 9.549   0.331  -1.287 H6   GAH 58  
GAH H71  1H7  H 0 1 N N N 15.968 -20.976 10.892 9.739   -2.331 -2.766 H71  GAH 59  
GAH H72  2H7  H 0 1 N N N 14.787 -22.187 11.021 10.775  -0.920 -3.089 H72  GAH 60  
GAH HN8  HN8  H 0 1 N N N 15.921 -20.985 13.536 10.903  -1.504 -0.329 HN8  GAH 61  
GAH H11  H11  H 0 1 N N N 14.231 -24.430 13.517 13.674  -3.608 -0.642 H11  GAH 62  
GAH H101 1H10 H 0 0 N N N 14.092 -21.800 14.830 13.132  -3.726 -2.895 H101 GAH 63  
GAH H102 2H10 H 0 0 N N N 14.296 -23.337 15.407 11.798  -2.877 -3.460 H102 GAH 64  
GAH H51  1H5  H 0 1 N N N 15.497 -18.737 12.624 7.797   -0.853 -3.488 H51  GAH 65  
GAH H52A 2H5  H 0 0 N N N 14.882 -19.790 13.835 8.888   0.542  -3.667 H52A GAH 66  
GAH H41  1H4  H 0 1 N N N 14.005 -17.094 13.225 6.553   1.282  -3.280 H41  GAH 67  
GAH H42  2H4  H 0 1 N N N 13.487 -18.098 14.526 7.608   1.765  -1.930 H42  GAH 68  
GAH H3   H3   H 0 1 N N N 11.411 -18.944 13.050 5.806   -0.698 -1.986 H3   GAH 69  
GAH H14  H14  H 0 1 N N N 11.299 -16.406 11.705 4.353   -0.304 0.281  H14  GAH 70  
GAH H15  H15  H 0 1 N N N 9.373  -14.833 12.692 2.832   2.064  -0.493 H15  GAH 71  
GAH H28  H28  H 0 1 N N N 10.329 -10.137 14.304 -0.273  -0.107 2.532  H28  GAH 72  
GAH H31  H31  H 0 1 N N N 12.680 -9.465  15.147 -2.867  -0.253 2.070  H31  GAH 73  
GAH H32  H32  H 0 1 N N N 13.841 -10.911 17.333 -3.153  -1.048 -0.726 H32  GAH 74  
GAH H43  H43  H 0 1 N N N 13.952 -13.065 15.301 -5.734  -1.798 -0.926 H43  GAH 75  
GAH H44  H44  H 0 1 N N N 16.559 -14.463 15.606 -6.726  -2.774 1.641  H44  GAH 76  
GAH H481 1H48 H 0 0 N N N 15.057 -16.459 15.177 -8.565  -3.739 0.228  H481 GAH 77  
GAH H482 2H48 H 0 0 N N N 13.715 -15.442 14.806 -7.725  -3.132 -1.219 H482 GAH 78  
GAH H491 1H49 H 0 0 N N N 13.680 -14.627 17.243 -7.870  -0.820 -0.334 H491 GAH 79  
GAH H492 2H49 H 0 0 N N N 14.998 -15.677 17.602 -8.710  -1.427 1.113  H492 GAH 80  
GAH H501 1H50 H 0 0 N N N 13.480 -17.761 17.014 -10.537 -2.305 -0.316 H501 GAH 81  
GAH H502 2H50 H 0 0 N N N 12.193 -16.742 16.645 -9.697  -1.697 -1.763 H502 GAH 82  
GAH H511 1H51 H 0 0 N N N 12.390 -15.619 19.067 -9.843  0.614  -0.877 H511 GAH 83  
GAH H512 2H51 H 0 0 N N N 13.672 -16.675 19.438 -10.683 0.007  0.570  H512 GAH 84  
GAH H52  H52  H 0 1 N N N 12.286 -18.531 19.483 -12.095 -0.871 -1.713 H52  GAH 85  
GAH H55  H55  H 0 1 N N N 11.509 -15.894 20.440 -14.217 1.903  -1.781 H55  GAH 86  
GAH H541 1H54 H 0 0 N N N 10.618 -19.344 20.756 -11.263 2.098  0.016  H541 GAH 87  
GAH H542 2H54 H 0 0 N N N 9.425  -18.344 21.351 -12.642 2.945  -0.434 H542 GAH 88  
GAH H471 1H47 H 0 0 N N N 17.025 -13.376 12.052 -7.554  -5.327 1.391  H471 GAH 89  
GAH H472 2H47 H 0 0 N N N 17.172 -12.677 13.687 -6.320  -6.362 0.913  H472 GAH 90  
GAH H331 1H33 H 0 0 N N N 15.922 -9.275  16.661 -5.218  0.352  -1.019 H331 GAH 91  
GAH H332 2H33 H 0 0 N N N 14.548 -8.451  16.051 -4.844  1.166  0.520  H332 GAH 92  
GAH H271 1H27 H 0 0 N N N 8.167  -10.867 15.386 -1.636  2.438  2.218  H271 GAH 93  
GAH H272 2H27 H 0 0 N N N 9.025  -11.427 16.619 -0.194  2.219  3.302  H272 GAH 94  
GAH H261 1H26 H 0 0 N N N 8.995  -13.879 15.479 -0.216  2.794  0.251  H261 GAH 95  
GAH H262 2H26 H 0 0 N N N 8.173  -13.347 14.307 1.041   3.283  1.471  H262 GAH 96  
GAH H161 1H16 H 0 0 N N N 10.886 -14.499 10.161 4.339   3.062  1.134  H161 GAH 97  
GAH H162 2H16 H 0 0 N N N 10.525 -12.946 10.785 2.742   2.881  1.899  H162 GAH 98  
GAH H21  1H2  H 0 1 N N N 11.343 -18.371 10.660 7.559   0.486  0.215  H21  GAH 99  
GAH H22  2H2  H 0 1 N N N 12.553 -17.162 10.759 6.468   -0.910 0.394  H22  GAH 100 
GAH H18  H18  H 0 1 N N N 8.758  -14.833 9.436  4.947   0.798  2.160  H18  GAH 101 
GAH H231 1H23 H 0 0 N N N 7.631  -14.068 12.344 5.723   2.958  3.100  H231 GAH 102 
GAH H232 2H23 H 0 0 N N N 7.919  -15.655 11.835 4.222   3.083  4.049  H232 GAH 103 
GAH H221 1H22 H 0 0 N N N 5.435  -15.197 11.502 6.285   0.845  4.270  H221 GAH 104 
GAH H222 2H22 H 0 0 N N N 6.101  -15.491 9.972  6.074   2.180  5.428  H222 GAH 105 
GAH H211 1H21 H 0 0 N N N 5.475  -12.631 11.169 4.914   0.132  6.209  H211 GAH 106 
GAH H212 2H21 H 0 0 N N N 4.647  -13.353 9.877  3.750   1.433  5.864  H212 GAH 107 
GAH H201 1H20 H 0 0 N N N 6.369  -11.627 8.985  4.475   -0.852 3.976  H201 GAH 108 
GAH H202 2H20 H 0 0 N N N 6.648  -13.149 8.286  2.974   -0.727 4.925  H202 GAH 109 
GAH H191 1H19 H 0 0 N N N 8.854  -12.171 9.091  2.412   1.386  3.755  H191 GAH 110 
GAH H192 2H19 H 0 0 N N N 8.261  -11.901 10.664 2.623   0.051  2.596  H192 GAH 111 
GAH H39  H39  H 0 1 N N N 17.388 -10.774 15.016 -3.831  0.700  -2.978 H39  GAH 112 
GAH H38  H38  H 0 1 N N N 18.520 -10.867 12.764 -2.291  2.215  -4.158 H38  GAH 113 
GAH H40  H40  H 0 1 N N N 17.471 -9.135  9.797  -1.415  4.892  -3.314 H40  GAH 114 
GAH H36  H36  H 0 1 N N N 15.538 -8.161  11.055 -1.392  4.168  -0.465 H36  GAH 115 
GAH H35  H35  H 0 1 N N N 14.312 -8.050  13.392 -2.938  2.653  0.707  H35  GAH 116 
# 
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 
GAH C1  C6   SING N N 1   
GAH C1  C2   SING N N 2   
GAH C1  H11A SING N N 3   
GAH C1  H12  SING N N 4   
GAH C6  C7   SING N N 5   
GAH C6  C5   SING N N 6   
GAH C6  H6   SING N N 7   
GAH C7  N8   SING N N 8   
GAH C7  H71  SING N N 9   
GAH C7  H72  SING N N 10  
GAH N8  C9   SING N N 11  
GAH N8  HN8  SING N N 12  
GAH C9  N11  DOUB N N 13  
GAH C9  N10  SING N N 14  
GAH N11 H11  SING N N 15  
GAH N10 H101 SING N N 16  
GAH N10 H102 SING N N 17  
GAH C5  C4   SING N N 18  
GAH C5  H51  SING N N 19  
GAH C5  H52A SING N N 20  
GAH C4  C3   SING N N 21  
GAH C4  H41  SING N N 22  
GAH C4  H42  SING N N 23  
GAH C3  C12  SING N N 24  
GAH C3  C2   SING N N 25  
GAH C3  H3   SING N N 26  
GAH C12 N14  SING N N 27  
GAH C12 O13  DOUB N N 28  
GAH N14 C15  SING N N 29  
GAH N14 H14  SING N N 30  
GAH C15 C17  SING N N 31  
GAH C15 C16  SING N N 32  
GAH C15 H15  SING N N 33  
GAH C17 N25  SING N N 34  
GAH C17 O24  DOUB N N 35  
GAH N25 C28  SING N N 36  
GAH N25 C26  SING N N 37  
GAH C28 C29  SING N N 38  
GAH C28 C27  SING N N 39  
GAH C28 H28  SING N N 40  
GAH C29 N31  SING N N 41  
GAH C29 O30  DOUB N N 42  
GAH N31 C32  SING N N 43  
GAH N31 H31  SING N N 44  
GAH C32 C41  SING N N 45  
GAH C32 C33  SING N N 46  
GAH C32 H32  SING N N 47  
GAH C41 N43  SING N N 48  
GAH C41 O42  DOUB N N 49  
GAH N43 C44  SING N N 50  
GAH N43 H43  SING N N 51  
GAH C44 C48  SING N N 52  
GAH C44 C45  SING N N 53  
GAH C44 H44  SING N N 54  
GAH C48 C49  SING N N 55  
GAH C48 H481 SING N N 56  
GAH C48 H482 SING N N 57  
GAH C49 C50  SING N N 58  
GAH C49 H491 SING N N 59  
GAH C49 H492 SING N N 60  
GAH C50 C51  SING N N 61  
GAH C50 H501 SING N N 62  
GAH C50 H502 SING N N 63  
GAH C51 N52  SING N N 64  
GAH C51 H511 SING N N 65  
GAH C51 H512 SING N N 66  
GAH N52 C53  SING N N 67  
GAH N52 H52  SING N N 68  
GAH C53 N55  DOUB N Z 69  
GAH C53 N54  SING N N 70  
GAH N55 H55  SING N N 71  
GAH N54 H541 SING N N 72  
GAH N54 H542 SING N N 73  
GAH C45 N47  SING N N 74  
GAH C45 O46  DOUB N N 75  
GAH N47 H471 SING N N 76  
GAH N47 H472 SING N N 77  
GAH C33 C34  SING N N 78  
GAH C33 H331 SING N N 79  
GAH C33 H332 SING N N 80  
GAH C27 C26  SING N N 81  
GAH C27 H271 SING N N 82  
GAH C27 H272 SING N N 83  
GAH C26 H261 SING N N 84  
GAH C26 H262 SING N N 85  
GAH C16 C18  SING N N 86  
GAH C16 H161 SING N N 87  
GAH C16 H162 SING N N 88  
GAH C2  H21  SING N N 89  
GAH C2  H22  SING N N 90  
GAH C18 C23  SING N N 91  
GAH C18 C19  SING N N 92  
GAH C18 H18  SING N N 93  
GAH C23 C22  SING N N 94  
GAH C23 H231 SING N N 95  
GAH C23 H232 SING N N 96  
GAH C22 C21  SING N N 97  
GAH C22 H221 SING N N 98  
GAH C22 H222 SING N N 99  
GAH C21 C20  SING N N 100 
GAH C21 H211 SING N N 101 
GAH C21 H212 SING N N 102 
GAH C20 C19  SING N N 103 
GAH C20 H201 SING N N 104 
GAH C20 H202 SING N N 105 
GAH C19 H191 SING N N 106 
GAH C19 H192 SING N N 107 
GAH C34 C39  DOUB Y N 108 
GAH C34 C35  SING Y N 109 
GAH C39 C38  SING Y N 110 
GAH C39 H39  SING N N 111 
GAH C38 C37  DOUB Y N 112 
GAH C38 H38  SING N N 113 
GAH C37 O40  SING N N 114 
GAH C37 C36  SING Y N 115 
GAH O40 H40  SING N N 116 
GAH C36 C35  DOUB Y N 117 
GAH C36 H36  SING N N 118 
GAH C35 H35  SING N N 119 
# 
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 
GAH SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O)cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N)CC2)CC3CCCCC3)CC4 
GAH InChI            InChI                1.02b 
;InChI=1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1/f/h40,42,44-48H,39,41,43H2/b40-37-,42-38+
;
GAH InChIKey         InChI                1.02b PCCHJIAHIWBHDQ-LYBZTBQPDL 
GAH SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O 
GAH SMILES           CACTVS               3.341 NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O)[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O 
GAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N 
GAH SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N 
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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 
GAH "SYSTEMATIC NAME" ACDLabs              10.04 N-{[(2S)-1-(N-{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N~6~-carbamimidoyl-L-lysinamide 
GAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S)-N-[(2R)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxo-hexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1-[(2R)-2-[[4-(carbamimidamidomethyl)cyclohexyl]carbonylamino]-3-cyclohexyl-propanoyl]azetidine-2-carboxamide 
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