data_3BC
# 
_chem_comp.id                                    3BC 
_chem_comp.name                                  
"TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H56 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-20 
_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                        724.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BC 
_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        2FM2 
_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 
3BC C1   C1   C 0 1 N N N 192.302 -10.299 49.228 8.023   -1.484 0.317  C1   3BC 1   
3BC O2   O2   O 0 1 N N N 192.803 -11.046 50.080 7.677   -2.592 -0.040 O2   3BC 2   
3BC O3   O3   O 0 1 N N N 190.966 -10.134 49.030 9.328   -1.216 0.513  O3   3BC 3   
3BC C4   C4   C 0 1 N N N 189.913 -10.849 49.729 10.322  -2.252 0.296  C4   3BC 4   
3BC C5   C5   C 0 1 N N N 189.852 -10.442 51.224 10.256  -2.727 -1.156 C5   3BC 5   
3BC C6   C6   C 0 1 N N N 188.623 -10.463 48.982 11.715  -1.690 0.586  C6   3BC 6   
3BC C7   C7   C 0 1 N N N 190.100 -12.365 49.603 10.042  -3.430 1.231  C7   3BC 7   
3BC N8   N8   N 0 1 N N N 193.026 -9.528  48.419 7.100   -0.522 0.518  N8   3BC 8   
3BC C9   C9   C 0 1 N N S 194.489 -9.525  48.423 5.680   -0.814 0.305  C9   3BC 9   
3BC C10  C10  C 0 1 N N N 195.052 -9.188  47.039 5.092   -1.438 1.572  C10  3BC 10  
3BC C11  C11  C 0 1 N N N 196.600 -9.058  47.142 3.618   -1.772 1.339  C11  3BC 11  
3BC C12  C12  C 0 1 N N N 194.697 -10.323 46.077 5.858   -2.718 1.913  C12  3BC 12  
3BC C13  C13  C 0 1 N N N 194.396 -7.893  46.499 5.213   -0.447 2.732  C13  3BC 13  
3BC C14  C14  C 0 1 N N N 195.058 -8.643  49.528 4.947   0.464  -0.012 C14  3BC 14  
3BC O15  O15  O 0 1 N N N 194.898 -7.417  49.508 5.346   1.519  0.434  O15  3BC 15  
3BC N16  N16  N 0 1 N N N 195.718 -9.269  50.512 3.849   0.435  -0.792 N16  3BC 16  
3BC C17  C17  C 0 1 N N N 195.959 -10.718 50.609 3.239   -0.747 -1.473 C17  3BC 17  
3BC C18  C18  C 0 1 N N S 196.317 -8.550  51.635 2.946   1.553  -1.154 C18  3BC 18  
3BC C19  C19  C 0 1 N N R 196.781 -9.562  52.635 2.592   1.308  -2.637 C19  3BC 19  
3BC C20  C20  C 0 1 N N S 196.791 -10.828 51.849 2.801   -0.206 -2.851 C20  3BC 20  
3BC C21  C21  C 0 1 N N N 196.005 -10.763 53.162 3.709   0.851  -3.578 C21  3BC 21  
3BC C22  C22  C 0 1 N N N 196.582 -11.538 54.305 3.497   1.047  -5.081 C22  3BC 22  
3BC C23  C23  C 0 1 N N N 194.491 -10.722 53.140 5.152   0.993  -3.092 C23  3BC 23  
3BC C24  C24  C 0 1 N N N 197.319 -7.508  51.158 1.701   1.518  -0.304 C24  3BC 24  
3BC O25  O25  O 0 1 N N N 198.322 -7.837  50.527 1.408   0.509  0.301  O25  3BC 25  
3BC N26  N26  N 0 1 N N N 197.022 -6.247  51.450 0.914   2.609  -0.218 N26  3BC 26  
3BC C27  C27  C 0 1 N N S 197.894 -5.146  51.051 -0.233  2.614  0.693  C27  3BC 27  
3BC C28  C28  C 0 1 N N N 197.090 -4.052  50.337 -0.592  4.057  1.053  C28  3BC 28  
3BC C29  C29  C 0 1 N N N 196.320 -4.617  49.141 0.551   4.681  1.856  C29  3BC 29  
3BC C30  C30  C 0 1 N N N 196.871 -4.703  47.713 0.434   6.163  2.217  C30  3BC 30  
3BC C31  C31  C 0 1 N N N 195.744 -3.723  48.044 0.257   5.097  3.299  C31  3BC 31  
3BC O32  O32  O 0 1 N N N 199.226 -5.715  53.062 -1.400  1.774  -1.174 O32  3BC 32  
3BC C33  C33  C 0 1 N N N 198.585 -4.590  52.347 -1.411  1.957  0.020  C33  3BC 33  
3BC O34  O34  O 0 1 N N N 199.537 -2.682  51.218 -2.601  1.716  2.028  O34  3BC 34  
3BC N35  N35  N 0 1 N N N 200.866 -4.460  51.617 -3.643  0.944  0.227  N35  3BC 35  
3BC C36  C36  C 0 1 N N N 202.158 -3.804  51.525 -4.801  0.527  1.021  C36  3BC 36  
3BC C37  C37  C 0 1 N N N 202.677 -3.749  50.108 -5.831  -0.098 0.117  C37  3BC 37  
3BC O38  O38  O 0 1 N N N 201.927 -3.903  49.138 -5.619  -0.186 -1.074 O38  3BC 38  
3BC C39  C39  C 0 1 N N N 199.707 -3.814  51.674 -2.589  1.532  0.828  C39  3BC 39  
3BC N40  N40  N 0 1 N N N 203.979 -3.510  49.997 -6.989  -0.559 0.631  N40  3BC 40  
3BC C41  C41  C 0 1 N N S 204.644 -3.433  48.705 -7.991  -1.167 -0.248 C41  3BC 41  
3BC C42  C42  C 0 1 Y N N 204.313 -2.133  47.937 -8.850  -2.113 0.549  C42  3BC 42  
3BC C43  C43  C 0 1 Y N N 204.350 -0.884  48.566 -9.367  -1.718 1.769  C43  3BC 43  
3BC C44  C44  C 0 1 Y N N 203.979 -2.202  46.582 -9.118  -3.379 0.063  C44  3BC 44  
3BC C45  C45  C 0 1 Y N N 204.087 0.280   47.850 -10.159 -2.585 2.498  C45  3BC 45  
3BC C46  C46  C 0 1 Y N N 203.714 -1.043  45.855 -9.907  -4.248 0.794  C46  3BC 46  
3BC C47  C47  C 0 1 Y N N 203.759 0.199   46.495 -10.428 -3.850 2.011  C47  3BC 47  
3BC C48  C48  C 0 1 N N N 206.155 -3.582  48.868 -8.854  -0.087 -0.847 C48  3BC 48  
3BC O49  O49  O 0 1 N N N 206.774 -2.892  49.685 -8.981  0.975  -0.275 O49  3BC 49  
3BC N50  N50  N 0 1 N N N 206.776 -4.476  48.080 -9.486  -0.301 -2.018 N50  3BC 50  
3BC C51  C51  C 0 1 N N N 208.219 -4.531  48.067 -10.376 0.724  -2.569 C51  3BC 51  
3BC C52  C52  C 0 1 N N N 206.087 -5.428  47.214 -9.284  -1.560 -2.740 C52  3BC 52  
3BC H51  1H5  H 0 1 N N N 189.838 -11.346 51.850 10.455  -1.887 -1.823 H51  3BC 53  
3BC H52  2H5  H 0 1 N N N 190.735 -9.836  51.475 11.002  -3.504 -1.319 H52  3BC 54  
3BC H53  3H5  H 0 1 N N N 188.940 -9.855  51.407 9.263   -3.127 -1.363 H53  3BC 55  
3BC H61  1H6  H 0 1 N N N 187.796 -10.371 49.701 11.762  -1.352 1.621  H61  3BC 56  
3BC H62  2H6  H 0 1 N N N 188.771 -9.502  48.468 12.462  -2.468 0.424  H62  3BC 57  
3BC H63  3H6  H 0 1 N N N 188.381 -11.241 48.243 11.915  -0.851 -0.080 H63  3BC 58  
3BC H71  1H7  H 0 1 N N N 190.145 -12.642 48.539 9.050   -3.830 1.025  H71  3BC 59  
3BC H72  2H7  H 0 1 N N N 191.036 -12.661 50.099 10.789  -4.208 1.069  H72  3BC 60  
3BC H73  3H7  H 0 1 N N N 189.253 -12.880 50.080 10.090  -3.092 2.266  H73  3BC 61  
3BC HN8  HN8  H 0 1 N N N 192.549 -8.924  47.780 7.376   0.363  0.803  HN8  3BC 62  
3BC H9   H9   H 0 1 N N N 194.821 -10.547 48.656 5.573   -1.510 -0.527 H9   3BC 63  
3BC H111 1H11 H 0 0 N N N 197.034 -9.027  46.132 3.524   -2.407 0.458  H111 3BC 64  
3BC H112 2H11 H 0 0 N N N 196.855 -8.132  47.679 3.222   -2.296 2.209  H112 3BC 65  
3BC H113 3H11 H 0 0 N N N 197.005 -9.923  47.688 3.056   -0.851 1.184  H113 3BC 66  
3BC H121 1H12 H 0 0 N N N 194.612 -9.925  45.055 6.908   -2.480 2.079  H121 3BC 67  
3BC H122 2H12 H 0 0 N N N 195.486 -11.089 46.107 5.439   -3.162 2.816  H122 3BC 68  
3BC H123 3H12 H 0 0 N N N 193.738 -10.771 46.377 5.772   -3.423 1.087  H123 3BC 69  
3BC H131 1H13 H 0 0 N N N 194.240 -7.187  47.328 4.668   0.465  2.489  H131 3BC 70  
3BC H132 2H13 H 0 0 N N N 195.054 -7.435  45.746 4.795   -0.892 3.635  H132 3BC 71  
3BC H133 3H13 H 0 0 N N N 193.427 -8.137  46.039 6.264   -0.209 2.898  H133 3BC 72  
3BC H171 1H17 H 0 0 N N N 195.020 -11.284 50.695 2.379   -1.129 -0.924 H171 3BC 73  
3BC H172 2H17 H 0 0 N N N 196.449 -11.138 49.718 3.992   -1.526 -1.593 H172 3BC 74  
3BC H18  H18  H 0 1 N N N 195.591 -7.922  52.172 3.458   2.508  -1.038 H18  3BC 75  
3BC H19  H19  H 0 1 N N N 197.370 -8.866  53.251 1.728   1.832  -3.043 H19  3BC 76  
3BC H20  H20  H 0 1 N N N 197.555 -11.514 51.454 2.099   -0.806 -3.430 H20  3BC 77  
3BC H221 1H22 H 0 0 N N N 196.724 -12.586 54.004 2.608   0.501  -5.397 H221 3BC 78  
3BC H222 2H22 H 0 0 N N N 197.552 -11.104 54.589 3.367   2.108  -5.293 H222 3BC 79  
3BC H223 3H22 H 0 0 N N N 195.894 -11.493 55.162 4.366   0.672  -5.622 H223 3BC 80  
3BC H231 1H23 H 0 0 N N N 194.109 -10.712 54.171 5.832   0.624  -3.860 H231 3BC 81  
3BC H232 2H23 H 0 0 N N N 194.157 -9.814  52.617 5.366   2.043  -2.891 H232 3BC 82  
3BC H233 3H23 H 0 0 N N N 194.108 -11.610 52.616 5.287   0.414  -2.179 H233 3BC 83  
3BC HN26 HN26 H 0 0 N N N 196.182 -6.047  51.955 1.108   3.391  -0.759 HN26 3BC 84  
3BC H27  H27  H 0 1 N N N 198.658 -5.497  50.341 0.020   2.065  1.600  H27  3BC 85  
3BC H281 1H28 H 0 0 N N N 196.372 -3.617  51.048 -0.751  4.631  0.140  H281 3BC 86  
3BC H282 2H28 H 0 0 N N N 197.792 -3.289  49.970 -1.503  4.066  1.651  H282 3BC 87  
3BC H29  H29  H 0 1 N N N 195.921 -5.354  49.854 1.546   4.294  1.637  H29  3BC 88  
3BC H301 1H30 H 0 0 N N N 197.884 -4.531  47.319 1.352   6.751  2.235  H301 3BC 89  
3BC H302 2H30 H 0 0 N N N 197.035 -5.501  46.974 -0.458  6.694  1.882  H302 3BC 90  
3BC H311 1H31 H 0 0 N N N 194.722 -3.642  47.646 -0.752  4.925  3.676  H311 3BC 91  
3BC H312 2H31 H 0 0 N N N 195.571 -2.645  47.913 1.058   4.982  4.029  H312 3BC 92  
3BC HN35 HN35 H 0 0 N N N 200.848 -5.460  51.639 -3.634  0.797  -0.732 HN35 3BC 93  
3BC H361 1H36 H 0 0 N N N 202.054 -2.775  51.899 -5.233  1.396  1.518  H361 3BC 94  
3BC H362 2H36 H 0 0 N N N 202.874 -4.386  52.124 -4.485  -0.200 1.770  H362 3BC 95  
3BC HN40 HN40 H 0 0 N N N 204.520 -3.379  50.828 -7.158  -0.488 1.584  HN40 3BC 96  
3BC H41  H41  H 0 1 N N N 204.259 -4.269  48.103 -7.489  -1.715 -1.046 H41  3BC 97  
3BC H43  H43  H 0 1 N N N 204.585 -0.822  49.618 -9.157  -0.729 2.149  H43  3BC 98  
3BC H44  H44  H 0 1 N N N 203.926 -3.163  46.093 -8.712  -3.690 -0.888 H44  3BC 99  
3BC H45  H45  H 0 1 N N N 204.136 1.241   48.340 -10.566 -2.274 3.449  H45  3BC 100 
3BC H46  H46  H 0 1 N N N 203.475 -1.104  44.803 -10.117 -5.237 0.414  H46  3BC 101 
3BC H47  H47  H 0 1 N N N 203.539 1.099   45.940 -11.044 -4.529 2.582  H47  3BC 102 
3BC H511 1H51 H 0 0 N N N 208.577 -4.545  47.027 -10.793 0.374  -3.513 H511 3BC 103 
3BC H512 2H51 H 0 0 N N N 208.624 -3.647  48.582 -11.185 0.920  -1.865 H512 3BC 104 
3BC H513 3H51 H 0 0 N N N 208.556 -5.443  48.582 -9.812  1.642  -2.738 H513 3BC 105 
3BC H521 1H52 H 0 0 N N N 205.914 -4.970  46.229 -8.671  -2.230 -2.137 H521 3BC 106 
3BC H522 2H52 H 0 0 N N N 206.706 -6.330  47.095 -10.250 -2.027 -2.934 H522 3BC 107 
3BC H523 3H52 H 0 0 N N N 205.122 -5.702  47.665 -8.781  -1.359 -3.686 H523 3BC 108 
# 
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 
3BC C1  O2   DOUB N N 1   
3BC C1  O3   SING N N 2   
3BC C1  N8   SING N N 3   
3BC O3  C4   SING N N 4   
3BC C4  C5   SING N N 5   
3BC C4  C6   SING N N 6   
3BC C4  C7   SING N N 7   
3BC C5  H51  SING N N 8   
3BC C5  H52  SING N N 9   
3BC C5  H53  SING N N 10  
3BC C6  H61  SING N N 11  
3BC C6  H62  SING N N 12  
3BC C6  H63  SING N N 13  
3BC C7  H71  SING N N 14  
3BC C7  H72  SING N N 15  
3BC C7  H73  SING N N 16  
3BC N8  C9   SING N N 17  
3BC N8  HN8  SING N N 18  
3BC C9  C10  SING N N 19  
3BC C9  C14  SING N N 20  
3BC C9  H9   SING N N 21  
3BC C10 C11  SING N N 22  
3BC C10 C12  SING N N 23  
3BC C10 C13  SING N N 24  
3BC C11 H111 SING N N 25  
3BC C11 H112 SING N N 26  
3BC C11 H113 SING N N 27  
3BC C12 H121 SING N N 28  
3BC C12 H122 SING N N 29  
3BC C12 H123 SING N N 30  
3BC C13 H131 SING N N 31  
3BC C13 H132 SING N N 32  
3BC C13 H133 SING N N 33  
3BC C14 O15  DOUB N N 34  
3BC C14 N16  SING N N 35  
3BC N16 C17  SING N N 36  
3BC N16 C18  SING N N 37  
3BC C17 C20  SING N N 38  
3BC C17 H171 SING N N 39  
3BC C17 H172 SING N N 40  
3BC C18 C19  SING N N 41  
3BC C18 C24  SING N N 42  
3BC C18 H18  SING N N 43  
3BC C19 C20  SING N N 44  
3BC C19 C21  SING N N 45  
3BC C19 H19  SING N N 46  
3BC C20 C21  SING N N 47  
3BC C20 H20  SING N N 48  
3BC C21 C22  SING N N 49  
3BC C21 C23  SING N N 50  
3BC C22 H221 SING N N 51  
3BC C22 H222 SING N N 52  
3BC C22 H223 SING N N 53  
3BC C23 H231 SING N N 54  
3BC C23 H232 SING N N 55  
3BC C23 H233 SING N N 56  
3BC C24 O25  DOUB N N 57  
3BC C24 N26  SING N N 58  
3BC N26 C27  SING N N 59  
3BC N26 HN26 SING N N 60  
3BC C27 C28  SING N N 61  
3BC C27 C33  SING N N 62  
3BC C27 H27  SING N N 63  
3BC C28 C29  SING N N 64  
3BC C28 H281 SING N N 65  
3BC C28 H282 SING N N 66  
3BC C29 C30  SING N N 67  
3BC C29 C31  SING N N 68  
3BC C29 H29  SING N N 69  
3BC C30 C31  SING N N 70  
3BC C30 H301 SING N N 71  
3BC C30 H302 SING N N 72  
3BC C31 H311 SING N N 73  
3BC C31 H312 SING N N 74  
3BC O32 C33  DOUB N N 75  
3BC C33 C39  SING N N 76  
3BC O34 C39  DOUB N N 77  
3BC N35 C36  SING N N 78  
3BC N35 C39  SING N N 79  
3BC N35 HN35 SING N N 80  
3BC C36 C37  SING N N 81  
3BC C36 H361 SING N N 82  
3BC C36 H362 SING N N 83  
3BC C37 O38  DOUB N N 84  
3BC C37 N40  SING N N 85  
3BC N40 C41  SING N N 86  
3BC N40 HN40 SING N N 87  
3BC C41 C42  SING N N 88  
3BC C41 C48  SING N N 89  
3BC C41 H41  SING N N 90  
3BC C42 C43  SING Y N 91  
3BC C42 C44  DOUB Y N 92  
3BC C43 C45  DOUB Y N 93  
3BC C43 H43  SING N N 94  
3BC C44 C46  SING Y N 95  
3BC C44 H44  SING N N 96  
3BC C45 C47  SING Y N 97  
3BC C45 H45  SING N N 98  
3BC C46 C47  DOUB Y N 99  
3BC C46 H46  SING N N 100 
3BC C47 H47  SING N N 101 
3BC C48 O49  DOUB N N 102 
3BC C48 N50  SING N N 103 
3BC N50 C51  SING N N 104 
3BC N50 C52  SING N N 105 
3BC C51 H511 SING N N 106 
3BC C51 H512 SING N N 107 
3BC C51 H513 SING N N 108 
3BC C52 H521 SING N N 109 
3BC C52 H522 SING N N 110 
3BC C52 H523 SING N N 111 
# 
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 
3BC SMILES           ACDLabs              10.04 O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C 
3BC InChI            InChI                1.02b 
;InChI=1/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1/f/h39-42H
;
3BC InChIKey         InChI                1.02b WHFNHDUMWYGJDL-ZYTSQCSNDV 
3BC SMILES_CANONICAL CACTVS               3.341 CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4 
3BC SMILES           CACTVS               3.341 CN(C)C(=O)[CH](NC(=O)CNC(=O)C(=O)[CH](CC1CC1)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4 
3BC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)N(C)C)C 
3BC SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)N(C)C)C 
# 
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 
3BC "SYSTEMATIC NAME" ACDLabs              10.04 
"tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate"   
3BC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-3,4-dioxo-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate" 
# 
