data_GG4
# 
_chem_comp.id                                    GG4 
_chem_comp.name                                  
(2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-DIMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1-HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H57 N7 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-30 
_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                        727.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GG4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
GG4 C1   C1   C 0  1 N N S 84.404 76.135 48.926 -5.487 -1.009 1.039  C1   GG4 1   
GG4 C2   C2   C 0  1 N N S 83.674 76.034 50.301 -4.607 -2.239 1.329  C2   GG4 2   
GG4 C3   C3   C 0  1 N N N 76.118 75.671 49.757 1.842  1.392  2.795  C3   GG4 3   
GG4 C4   C4   C 0  1 N N N 90.306 68.687 49.865 -4.325 3.876  1.272  C4   GG4 4   
GG4 C5   C5   C 0  1 N N N 76.755 75.776 51.155 1.968  0.656  1.459  C5   GG4 5   
GG4 C6   C6   C 0  1 N N N 79.146 75.766 49.996 3.703  -0.844 2.450  C6   GG4 6   
GG4 O1   O1   O -1 1 N N N 78.513 80.522 58.613 7.476  3.263  0.381  O1   GG4 7   
GG4 C7   C7   C 0  1 N N N 91.253 69.790 50.501 -3.720 3.601  2.650  C7   GG4 8   
GG4 C8   C8   C 0  1 N N S 78.880 75.739 52.517 2.489  -1.536 0.380  C8   GG4 9   
GG4 C9   C9   C 0  1 N N S 82.381 74.390 52.599 -1.149 -2.436 -0.398 C9   GG4 10  
GG4 C10  C10  C 0  1 N N S 84.507 73.637 49.303 -3.888 -1.341 -0.751 C10  GG4 11  
GG4 C11  C11  C 0  1 N N S 85.963 70.046 50.016 -2.319 1.883  -2.089 C11  GG4 12  
GG4 C12  C12  C 0  1 N N N 78.445 75.715 48.631 3.577  -0.108 3.785  C12  GG4 13  
GG4 C13  C13  C 0  1 N N N 80.398 75.934 52.500 1.138  -1.604 -0.286 C13  GG4 14  
GG4 O2   O2   O 0  1 N N N 87.616 70.871 48.221 -3.967 2.999  -3.461 O2   GG4 15  
GG4 O3   O3   O 0  1 N N N 78.594 81.000 56.302 9.266  2.152  0.271  O3   GG4 16  
GG4 C14  C14  C 0  1 N N N 83.123 73.511 51.586 -2.239 -2.657 0.619  C14  GG4 17  
GG4 N1   N1   N 0  1 N N N 89.183 69.210 49.052 -3.471 3.653  0.102  N1   GG4 18  
GG4 C15  C15  C 0  1 N N N 85.533 72.626 49.879 -3.022 -0.115 -0.885 C15  GG4 19  
GG4 C16  C16  C 0  1 N N N 77.063 75.014 48.723 3.183  1.348  3.530  C16  GG4 20  
GG4 O6   O6   O 0  1 N N N 80.921 77.013 52.822 0.951  -1.031 -1.339 O6   GG4 21  
GG4 C17  C17  C 0  1 N N N 78.245 76.171 51.177 2.362  -0.800 1.715  C17  GG4 22  
GG4 C18  C18  C 0  1 N N N 82.700 74.276 54.177 -1.096 -3.628 -1.356 C18  GG4 23  
GG4 C19  C19  C 0  1 N N N 85.192 74.853 48.662 -5.356 -0.925 -0.513 C19  GG4 24  
GG4 C20  C20  C 0  1 N N N 85.151 68.849 50.537 -1.429 1.650  -3.311 C20  GG4 25  
GG4 C21  C21  C 0  1 N N N 82.424 75.635 54.930 -0.866 -4.913 -0.558 C21  GG4 26  
GG4 N4   N4   N 0  1 N N N 81.050 74.810 52.105 0.138  -2.302 0.288  N4   GG4 27  
GG4 O7   O7   O 0  1 N N N 83.228 72.282 51.747 -2.015 -3.310 1.616  O7   GG4 28  
GG4 O8   O8   O 0  1 N N N 86.626 73.013 50.361 -2.153 0.106  -0.068 O8   GG4 29  
GG4 N2   N2   N 0  1 N N N 77.976 76.397 57.361 7.006  -0.999 -1.315 N2   GG4 30  
GG4 C22  C22  C 0  1 N N N 84.258 73.993 54.344 -2.419 -3.731 -2.117 C22  GG4 31  
GG4 C23  C23  C 0  1 N N N 81.771 73.106 54.821 0.051  -3.433 -2.349 C23  GG4 32  
GG4 C24  C24  C 0  1 N N N 84.100 69.203 51.575 -0.470 0.492  -3.029 C24  GG4 33  
GG4 C25  C25  C 0  1 N N N 85.016 77.535 48.684 -4.841 0.259  1.601  C25  GG4 34  
GG4 C26  C26  C 0  1 N N R 86.865 69.657 48.737 -3.150 3.151  -2.299 C26  GG4 35  
GG4 C27  C27  C 0  1 N N N 84.612 76.414 51.464 -4.200 -2.343 2.781  C27  GG4 36  
GG4 C28  C28  C 0  1 N N N 90.453 69.404 51.279 -3.965 5.042  2.196  C28  GG4 37  
GG4 N3   N3   N 0  1 N N N 78.216 76.274 53.712 3.425  -0.817 -0.488 N3   GG4 38  
GG4 O10  O10  O 0  1 N N N 87.607 67.681 49.715 -5.234 3.322  -1.204 O10  GG4 39  
GG4 N5   N5   N 0  1 N N N 83.670 74.381 50.391 -3.464 -2.129 0.420  N5   GG4 40  
GG4 N6   N6   N 0  1 N N N 85.109 71.271 49.807 -3.214 0.737  -1.911 N6   GG4 41  
GG4 C32  C32  C 0  1 N N N 87.918 68.756 49.213 -4.028 3.381  -1.095 C32  GG4 42  
GG4 C33  C33  C 0  1 N N N 84.782 69.151 52.926 0.491  0.326  -4.208 C33  GG4 43  
GG4 O12  O12  O 0  1 N N N 78.766 74.542 55.195 5.166  -1.844 0.426  O12  GG4 44  
GG4 C41  C41  C 0  1 N N N 78.477 75.733 54.974 4.749  -1.044 -0.385 C41  GG4 45  
GG4 C29  C29  C 0  1 N N N 85.712 77.472 51.144 -3.541 -1.051 3.266  C29  GG4 46  
GG4 C30  C30  C 0  1 N N N 85.336 78.372 49.948 -4.540 0.098  3.089  C30  GG4 47  
GG4 C31  C31  C 0  1 N N N 78.005 77.638 58.040 7.906  -0.195 -0.854 C31  GG4 48  
GG4 C36  C36  C 0  1 N N R 78.380 76.672 56.020 5.713  -0.305 -1.277 C36  GG4 49  
GG4 C34  C34  C 0  1 N N N 78.692 78.079 55.783 6.008  1.065  -0.707 C34  GG4 50  
GG4 C35  C35  C 0  1 N N N 78.438 78.680 57.088 7.318  1.089  -0.470 C35  GG4 51  
GG4 N7   N7   N 1  1 N N N 78.528 80.181 57.332 8.064  2.236  0.094  N7   GG4 52  
GG4 H1   H1   H 0  1 N N N 83.715 76.133 48.068 -6.519 -1.132 1.369  H1   GG4 53  
GG4 H2   H2   H 0  1 N N N 82.749 76.626 50.364 -5.170 -3.135 1.071  H2   GG4 54  
GG4 H31A 1H3  H 0  0 N N N 75.872 76.685 49.409 1.561  2.429  2.612  H31A GG4 55  
GG4 H32  2H3  H 0  1 N N N 75.222 75.038 49.843 1.077  0.910  3.404  H32  GG4 56  
GG4 H4   H4   H 0  1 N N N 90.351 67.702 49.378 -5.382 3.652  1.133  H4   GG4 57  
GG4 H51  1H5  H 0  1 N N N 76.201 76.544 51.715 1.013  0.687  0.935  H51  GG4 58  
GG4 H52  2H5  H 0  1 N N N 76.699 74.768 51.593 2.733  1.138  0.850  H52  GG4 59  
GG4 H61  1H6  H 0  1 N N N 79.540 74.761 50.206 4.468  -0.362 1.840  H61  GG4 60  
GG4 H62  2H6  H 0  1 N N N 79.922 76.542 49.917 3.984  -1.881 2.632  H62  GG4 61  
GG4 H71  1H7  H 0  1 N N N 92.346 69.728 50.606 -4.379 3.196  3.418  H71  GG4 62  
GG4 H72  2H7  H 0  1 N N N 91.517 70.805 50.168 -2.687 3.254  2.687  H72  GG4 63  
GG4 H8   H8   H 0  1 N N N 78.700 74.658 52.608 2.858  -2.546 0.555  H8   GG4 64  
GG4 H9   H9   H 0  1 N N N 82.948 75.331 52.643 -1.357 -1.527 -0.962 H9   GG4 65  
GG4 H10  H10  H 0  1 N N N 83.916 72.999 48.630 -3.816 -1.946 -1.655 H10  GG4 66  
GG4 H11  H11  H 0  1 N N N 86.676 70.322 50.806 -1.697 1.999  -1.202 H11  GG4 67  
GG4 H121 1H12 H 0  0 N N N 78.296 76.744 48.271 2.812  -0.590 4.395  H121 GG4 68  
GG4 H122 2H12 H 0  0 N N N 79.078 75.140 47.940 4.532  -0.139 4.309  H122 GG4 69  
GG4 HO2  HO2  H 0  1 N N N 87.773 71.475 48.937 -4.585 2.258  -3.414 HO2  GG4 70  
GG4 HN1  HN1  H 0  1 N N N 89.364 69.916 48.367 -2.507 3.700  0.189  HN1  GG4 71  
GG4 H161 1H16 H 0  0 N N N 77.226 73.967 49.020 3.947  1.830  2.920  H161 GG4 72  
GG4 H162 2H16 H 0  0 N N N 76.583 75.098 47.737 3.093  1.873  4.481  H162 GG4 73  
GG4 H17  H17  H 0  1 N N N 78.204 77.264 51.059 1.598  -1.282 2.324  H17  GG4 74  
GG4 H191 1H19 H 0  0 N N N 85.258 74.693 47.576 -6.039 -1.623 -0.997 H191 GG4 75  
GG4 H192 2H19 H 0  0 N N N 86.194 74.962 49.103 -5.531 0.093  -0.861 H192 GG4 76  
GG4 H201 1H20 H 0  0 N N N 84.636 68.393 49.679 -2.050 1.406  -4.173 H201 GG4 77  
GG4 H202 2H20 H 0  0 N N N 85.866 68.174 51.030 -0.856 2.553  -3.521 H202 GG4 78  
GG4 H211 1H21 H 0  0 N N N 82.360 75.449 56.012 -1.683 -5.052 0.150  H211 GG4 79  
GG4 H212 2H21 H 0  0 N N N 83.244 76.339 54.727 -0.828 -5.763 -1.240 H212 GG4 80  
GG4 H213 3H21 H 0  0 N N N 81.475 76.064 54.575 0.077  -4.840 -0.015 H213 GG4 81  
GG4 HN4  HN4  H 0  1 N N N 80.599 74.224 51.432 0.271  -2.716 1.155  HN4  GG4 82  
GG4 H221 1H22 H 0  0 N N N 84.728 73.928 53.352 -2.603 -2.799 -2.652 H221 GG4 83  
GG4 H222 2H22 H 0  0 N N N 84.720 74.812 54.915 -2.365 -4.555 -2.829 H222 GG4 84  
GG4 H223 3H22 H 0  0 N N N 84.402 73.044 54.881 -3.230 -3.911 -1.413 H223 GG4 85  
GG4 H231 1H23 H 0  0 N N N 81.561 72.342 54.058 0.994  -3.360 -1.807 H231 GG4 86  
GG4 H232 2H23 H 0  0 N N N 82.299 72.643 55.668 0.089  -4.283 -3.032 H232 GG4 87  
GG4 H233 3H23 H 0  0 N N N 80.824 73.542 55.173 -0.112 -2.518 -2.918 H233 GG4 88  
GG4 H241 1H24 H 0  0 N N N 83.700 70.210 51.387 0.100  0.703  -2.124 H241 GG4 89  
GG4 H242 2H24 H 0  0 N N N 83.255 68.500 51.534 -1.040 -0.427 -2.894 H242 GG4 90  
GG4 H251 1H25 H 0  0 N N N 85.962 77.388 48.142 -3.912 0.456  1.066  H251 GG4 91  
GG4 H252 2H25 H 0  0 N N N 84.250 78.104 48.137 -5.520 1.100  1.461  H252 GG4 92  
GG4 H26  H26  H 0  1 N N N 86.212 69.232 47.960 -2.484 4.004  -2.431 H26  GG4 93  
GG4 H271 1H27 H 0  0 N N N 83.985 76.827 52.268 -5.083 -2.542 3.387  H271 GG4 94  
GG4 H272 2H27 H 0  0 N N N 85.152 75.492 51.725 -3.496 -3.167 2.896  H272 GG4 95  
GG4 H281 1H28 H 0  0 N N N 89.690 70.010 51.789 -3.094 5.642  1.934  H281 GG4 96  
GG4 H282 2H28 H 0  0 N N N 90.555 69.002 52.298 -4.786 5.584  2.665  H282 GG4 97  
GG4 HN3  HN3  H 0  1 N N N 77.571 77.033 53.622 3.092  -0.177 -1.136 HN3  GG4 98  
GG4 HN6  HN6  H 0  1 N N N 84.144 71.114 49.596 -3.945 0.591  -2.532 HN6  GG4 99  
GG4 H331 1H33 H 0  0 N N N 85.873 69.138 52.786 -0.070 0.031  -5.095 H331 GG4 100 
GG4 H332 2H33 H 0  0 N N N 84.498 70.036 53.514 0.999  1.272  -4.398 H332 GG4 101 
GG4 H333 3H33 H 0  0 N N N 84.470 68.241 53.459 1.228  -0.441 -3.972 H333 GG4 102 
GG4 H291 1H29 H 0  0 N N N 85.851 78.109 52.030 -3.275 -1.147 4.318  H291 GG4 103 
GG4 H292 2H29 H 0  0 N N N 86.633 76.930 50.881 -2.646 -0.852 2.677  H292 GG4 104 
GG4 H301 1H30 H 0  0 N N N 86.183 79.039 49.726 -4.109 1.020  3.477  H301 GG4 105 
GG4 H302 2H30 H 0  0 N N N 84.438 78.948 50.218 -5.461 -0.133 3.625  H302 GG4 106 
GG4 H31  H31  H 0  1 N N N 77.753 77.796 59.078 8.954  -0.439 -0.763 H31  GG4 107 
GG4 H36  H36  H 0  1 N N N 78.386 75.629 55.671 5.302  -0.216 -2.283 H36  GG4 108 
GG4 H34  H34  H 0  1 N N N 79.026 78.554 54.872 5.300  1.862  -0.529 H34  GG4 109 
# 
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 
GG4 C1  C19  SING N N 1   
GG4 C1  C25  SING N N 2   
GG4 C1  C2   SING N N 3   
GG4 C1  H1   SING N N 4   
GG4 C2  N5   SING N N 5   
GG4 C2  C27  SING N N 6   
GG4 C2  H2   SING N N 7   
GG4 C3  C16  SING N N 8   
GG4 C3  C5   SING N N 9   
GG4 C3  H31A SING N N 10  
GG4 C3  H32  SING N N 11  
GG4 C4  N1   SING N N 12  
GG4 C4  C7   SING N N 13  
GG4 C4  C28  SING N N 14  
GG4 C4  H4   SING N N 15  
GG4 C5  C17  SING N N 16  
GG4 C5  H51  SING N N 17  
GG4 C5  H52  SING N N 18  
GG4 C6  C12  SING N N 19  
GG4 C6  C17  SING N N 20  
GG4 C6  H61  SING N N 21  
GG4 C6  H62  SING N N 22  
GG4 O1  N7   SING N N 23  
GG4 C7  C28  SING N N 24  
GG4 C7  H71  SING N N 25  
GG4 C7  H72  SING N N 26  
GG4 C8  C17  SING N N 27  
GG4 C8  C13  SING N N 28  
GG4 C8  N3   SING N N 29  
GG4 C8  H8   SING N N 30  
GG4 C9  C14  SING N N 31  
GG4 C9  N4   SING N N 32  
GG4 C9  C18  SING N N 33  
GG4 C9  H9   SING N N 34  
GG4 C10 C19  SING N N 35  
GG4 C10 C15  SING N N 36  
GG4 C10 N5   SING N N 37  
GG4 C10 H10  SING N N 38  
GG4 C11 C26  SING N N 39  
GG4 C11 N6   SING N N 40  
GG4 C11 C20  SING N N 41  
GG4 C11 H11  SING N N 42  
GG4 C12 C16  SING N N 43  
GG4 C12 H121 SING N N 44  
GG4 C12 H122 SING N N 45  
GG4 C13 N4   SING N N 46  
GG4 C13 O6   DOUB N N 47  
GG4 O2  C26  SING N N 48  
GG4 O2  HO2  SING N N 49  
GG4 O3  N7   DOUB N N 50  
GG4 C14 N5   SING N N 51  
GG4 C14 O7   DOUB N N 52  
GG4 N1  C32  SING N N 53  
GG4 N1  HN1  SING N N 54  
GG4 C15 N6   SING N N 55  
GG4 C15 O8   DOUB N N 56  
GG4 C16 H161 SING N N 57  
GG4 C16 H162 SING N N 58  
GG4 C17 H17  SING N N 59  
GG4 C18 C22  SING N N 60  
GG4 C18 C23  SING N N 61  
GG4 C18 C21  SING N N 62  
GG4 C19 H191 SING N N 63  
GG4 C19 H192 SING N N 64  
GG4 C20 C24  SING N N 65  
GG4 C20 H201 SING N N 66  
GG4 C20 H202 SING N N 67  
GG4 C21 H211 SING N N 68  
GG4 C21 H212 SING N N 69  
GG4 C21 H213 SING N N 70  
GG4 N4  HN4  SING N N 71  
GG4 N2  C36  SING N N 72  
GG4 N2  C31  DOUB N N 73  
GG4 C22 H221 SING N N 74  
GG4 C22 H222 SING N N 75  
GG4 C22 H223 SING N N 76  
GG4 C23 H231 SING N N 77  
GG4 C23 H232 SING N N 78  
GG4 C23 H233 SING N N 79  
GG4 C24 C33  SING N N 80  
GG4 C24 H241 SING N N 81  
GG4 C24 H242 SING N N 82  
GG4 C25 C30  SING N N 83  
GG4 C25 H251 SING N N 84  
GG4 C25 H252 SING N N 85  
GG4 C26 C32  SING N N 86  
GG4 C26 H26  SING N N 87  
GG4 C27 C29  SING N N 88  
GG4 C27 H271 SING N N 89  
GG4 C27 H272 SING N N 90  
GG4 C28 H281 SING N N 91  
GG4 C28 H282 SING N N 92  
GG4 N3  C41  SING N N 93  
GG4 N3  HN3  SING N N 94  
GG4 O10 C32  DOUB N N 95  
GG4 N6  HN6  SING N N 96  
GG4 C33 H331 SING N N 97  
GG4 C33 H332 SING N N 98  
GG4 C33 H333 SING N N 99  
GG4 O12 C41  DOUB N N 100 
GG4 C41 C36  SING N N 101 
GG4 C29 C30  SING N N 102 
GG4 C29 H291 SING N N 103 
GG4 C29 H292 SING N N 104 
GG4 C30 H301 SING N N 105 
GG4 C30 H302 SING N N 106 
GG4 C31 C35  SING N N 107 
GG4 C31 H31  SING N N 108 
GG4 C36 C34  SING N N 109 
GG4 C36 H36  SING N N 110 
GG4 C34 C35  DOUB N N 111 
GG4 C34 H34  SING N N 112 
GG4 C35 N7   SING N N 113 
# 
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 
GG4 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5 
GG4 InChI            InChI                1.02b 
;InChI=1/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1/f/h39-42H
;
GG4 InChIKey         InChI                1.02b HXPWPXJRIXYIRJ-VBHFWBAKDL 
GG4 SMILES_CANONICAL CACTVS               3.341 CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5 
GG4 SMILES           CACTVS               3.341 CCC[CH](NC(=O)[CH]1C[CH]2CCCC[CH]2N1C(=O)[CH](NC(=O)[CH](NC(=O)[CH]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5 
GG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-] 
GG4 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(C(C(=O)NC1CC1)O)NC(=O)C2CC3CCCCC3N2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-] 
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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 
GG4 "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1H-indole-2-carboxamide (non-preferred name)" 
GG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-2H-pyrrol-2-yl)carbonylamino]ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide                  
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