data_OPT
# 
_chem_comp.id                                    OPT 
_chem_comp.name                                  "S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H55 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        830.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OPT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BC3 
_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 
OPT C1   C1   C 0 1 N N N -19.777 2.543  4.296  -4.805  0.660  -2.626 C1   OPT 1   
OPT C2   C2   C 0 1 N N N -18.843 2.660  5.405  -3.800  0.600  -1.504 C2   OPT 2   
OPT C7   C7   C 0 1 Y N N -20.160 1.251  3.628  -6.032  1.402  -2.161 C7   OPT 3   
OPT C8   C8   C 0 1 Y N N -19.143 0.674  2.716  -7.072  0.710  -1.568 C8   OPT 4   
OPT C9   C9   C 0 1 Y N N -19.419 -0.577 2.043  -8.198  1.384  -1.140 C9   OPT 5   
OPT C10  C10  C 0 1 Y N N -21.349 -5.219 0.038  -11.747 4.858  0.004  C10  OPT 6   
OPT C11  C11  C 0 1 Y N N -21.285 -3.864 2.318  -9.581  4.876  -1.018 C11  OPT 7   
OPT C12  C12  C 0 1 Y N N -20.938 -2.604 1.519  -9.494  3.495  -0.850 C12  OPT 8   
OPT C13  C13  C 0 1 Y N N -21.481 -5.129 1.571  -10.707 5.550  -0.590 C13  OPT 9   
OPT C14  C14  C 0 1 Y N N -20.803 -2.663 -0.014 -10.540 2.805  -0.241 C14  OPT 10  
OPT C15  C15  C 0 1 Y N N -21.010 -3.968 -0.736 -11.663 3.489  0.177  C15  OPT 11  
OPT C20  C20  C 0 1 N N N -15.522 3.336  5.770  -1.957  -1.272 0.303  C20  OPT 12  
OPT C22  C22  C 0 1 N N N -14.337 0.943  4.647  -3.812  -2.566 2.020  C22  OPT 13  
OPT C24  C24  C 0 1 Y N N -14.941 0.971  2.136  -6.247  -3.142 2.037  C24  OPT 14  
OPT C27  C27  C 0 1 Y N N -12.593 2.503  1.473  -6.581  -1.954 4.511  C27  OPT 15  
OPT N29  N29  N 0 1 N N N -16.337 5.916  7.818  0.809   -0.313 -0.354 N29  OPT 16  
OPT C30  C30  C 0 1 N N R -16.239 7.256  8.224  2.154   -0.466 -0.912 C30  OPT 17  
OPT C31  C31  C 0 1 N N N -15.092 8.089  7.439  2.433   -1.948 -1.172 C31  OPT 18  
OPT C32  C32  C 0 1 N N N -13.688 7.421  7.113  1.484   -2.463 -2.256 C32  OPT 19  
OPT C33  C33  C 0 1 N N N -12.625 8.409  7.382  1.763   -3.944 -2.516 C33  OPT 20  
OPT C35  C35  C 0 1 N N N -10.188 7.742  7.924  1.091   -5.861 -3.834 C35  OPT 21  
OPT O3   O3   O 0 1 N N N -18.950 1.865  6.367  -4.055  1.109  -0.433 O3   OPT 22  
OPT C4   C4   C 0 1 Y N N -20.728 -1.321 2.245  -8.286  2.765  -1.308 C4   OPT 23  
OPT C5   C5   C 0 1 Y N N -21.788 -0.731 3.186  -7.235  3.457  -1.906 C5   OPT 24  
OPT C6   C6   C 0 1 Y N N -21.507 0.546  3.875  -6.112  2.773  -2.325 C6   OPT 25  
OPT N16  N16  N 0 1 N N N -17.791 3.788  5.254  -2.618  -0.020 -1.691 N16  OPT 26  
OPT C17  C17  C 0 1 N N R -16.807 3.985  6.320  -1.641  -0.079 -0.601 C17  OPT 27  
OPT C18  C18  C 0 1 N N N -16.810 5.470  6.434  -0.257  -0.236 -1.175 C18  OPT 28  
OPT O19  O19  O 0 1 N N N -17.154 6.298  5.533  -0.102  -0.294 -2.377 O19  OPT 29  
OPT SG2  SG2  S 0 1 N N N -15.575 1.571  5.700  -3.624  -1.082 0.994  SG2  OPT 30  
OPT C23  C23  C 0 1 Y N N -14.048 1.348  3.170  -5.169  -2.556 2.674  C23  OPT 31  
OPT C25  C25  C 0 1 Y N N -12.855 2.129  2.826  -5.336  -1.963 3.911  C25  OPT 32  
OPT C26  C26  C 0 1 Y N N -14.682 1.345  0.776  -7.494  -3.128 2.634  C26  OPT 33  
OPT C28  C28  C 0 1 Y N N -13.514 2.107  0.441  -7.662  -2.529 3.869  C28  OPT 34  
OPT N34  N34  N 0 1 N N N -11.276 8.181  7.176  0.852   -4.438 -3.558 N34  OPT 35  
OPT N36  N36  N 0 1 N N N -10.094 7.768  9.285  -0.041  -6.409 -4.594 N36  OPT 36  
OPT N37  N37  N 0 1 N N N -9.078  7.238  7.316  2.324   -6.007 -4.620 N37  OPT 37  
OPT C38  C38  C 0 1 N N N -15.783 7.485  9.585  3.168   0.071  0.065  C38  OPT 38  
OPT O39  O39  O 0 1 N N N -16.119 8.587  10.086 2.802   0.537  1.124  O39  OPT 39  
OPT N40  N40  N 0 1 N N N -15.058 6.559  10.160 4.481   0.035  -0.237 N40  OPT 40  
OPT C41  C41  C 0 1 N N S -14.602 6.810  11.434 5.466   0.558  0.713  C41  OPT 41  
OPT C42  C42  C 0 1 N N N -13.294 7.673  11.311 6.709   0.974  -0.030 C42  OPT 42  
OPT O43  O43  O 0 1 N N N -12.380 7.244  10.565 6.766   0.847  -1.235 O43  OPT 43  
OPT C44  C44  C 0 1 N N N -14.253 5.469  12.240 5.820   -0.529 1.730  C44  OPT 44  
OPT C45  C45  C 0 1 Y N N -13.698 5.791  13.663 4.604   -0.858 2.557  C45  OPT 45  
OPT C46  C46  C 0 1 Y N N -14.620 5.929  14.806 4.355   -0.162 3.726  C46  OPT 46  
OPT C47  C47  C 0 1 Y N N -12.218 5.971  13.876 3.736   -1.852 2.144  C47  OPT 47  
OPT C48  C48  C 0 1 Y N N -14.090 6.238  16.120 3.241   -0.462 4.486  C48  OPT 48  
OPT C49  C49  C 0 1 Y N N -11.707 6.279  15.185 2.621   -2.156 2.900  C49  OPT 49  
OPT C50  C50  C 0 1 Y N N -12.637 6.413  16.300 2.371   -1.462 4.075  C50  OPT 50  
OPT O51  O51  O 0 1 N N N -12.145 6.704  17.512 1.275   -1.759 4.821  O51  OPT 51  
OPT C52  C52  C 0 1 Y N N -13.578 11.903 11.506 11.237  2.855  0.170  C52  OPT 52  
OPT C53  C53  C 0 1 Y N N -13.710 12.580 12.873 11.356  4.147  -0.308 C53  OPT 53  
OPT C54  C54  C 0 1 Y N N -14.794 13.559 13.080 12.498  4.531  -0.985 C54  OPT 54  
OPT C55  C55  C 0 1 Y N N -15.732 13.868 11.969 13.522  3.623  -1.184 C55  OPT 55  
OPT C56  C56  C 0 1 Y N N -15.598 13.209 10.652 13.403  2.332  -0.705 C56  OPT 56  
OPT C57  C57  C 0 1 Y N N -14.528 12.229 10.409 12.260  1.948  -0.028 C57  OPT 57  
OPT C58  C58  C 0 1 N N N -12.495 10.905 11.251 9.994   2.439  0.914  C58  OPT 58  
OPT C59  C59  C 0 1 N N N -12.121 9.809  12.176 8.965   1.893  -0.079 C59  OPT 59  
OPT N60  N60  N 0 1 N N N -13.381 8.887  12.178 7.757   1.488  0.644  N60  OPT 60  
OPT H1   H1   H 0 1 N N N -20.723 2.946  4.686  -4.368  1.179  -3.478 H1   OPT 61  
OPT H1A  H1A  H 0 1 N N N -19.212 3.036  3.492  -5.083  -0.352 -2.920 H1A  OPT 62  
OPT H8   H8   H 0 1 N N N -18.204 1.183  2.555  -7.004  -0.360 -1.438 H8   OPT 63  
OPT H9   H9   H 0 1 N N N -18.675 -0.993 1.380  -9.010  0.843  -0.678 H9   OPT 64  
OPT H10  H10  H 0 1 N N N -21.496 -6.159 -0.473 -12.626 5.390  0.337  H10  OPT 65  
OPT H11  H11  H 0 1 N N N -21.384 -3.832 3.393  -8.769  5.417  -1.481 H11  OPT 66  
OPT H13  H13  H 0 1 N N N -21.726 -6.024 2.123  -10.776 6.620  -0.719 H13  OPT 67  
OPT H14  H14  H 0 1 N N N -20.560 -1.770 -0.570 -10.477 1.735  -0.109 H14  OPT 68  
OPT H15  H15  H 0 1 N N N -20.916 -4.009 -1.811 -12.478 2.953  0.641  H15  OPT 69  
OPT H20  H20  H 0 1 N N N -15.364 3.711  4.748  -1.908  -2.192 -0.279 H20  OPT 70  
OPT H20A H20A H 0 0 N N N -14.709 3.603  6.461  -1.230  -1.315 1.114  H20A OPT 71  
OPT H22  H22  H 0 1 N N N -13.400 1.180  5.172  -3.716  -3.454 1.395  H22  OPT 72  
OPT H22A H22A H 0 0 N N N -14.733 -0.070 4.484  -3.038  -2.578 2.788  H22A OPT 73  
OPT H24  H24  H 0 1 N N N -15.824 0.397  2.374  -6.117  -3.606 1.071  H24  OPT 74  
OPT H27  H27  H 0 1 N N N -11.712 3.077  1.227  -6.712  -1.490 5.477  H27  OPT 75  
OPT HN29 HN29 H 0 0 N N N -16.081 5.208  8.476  0.684   -0.267 0.607  HN29 OPT 76  
OPT H30  H30  H 0 1 N N N -17.279 7.565  8.046  2.224   0.087  -1.849 H30  OPT 77  
OPT H31  H31  H 0 1 N N N -15.529 8.362  6.467  3.464   -2.071 -1.503 H31  OPT 78  
OPT H31A H31A H 0 0 N N N -14.833 8.891  8.145  2.276   -2.514 -0.254 H31A OPT 79  
OPT H32  H32  H 0 1 N N N -13.541 6.534  7.747  0.453   -2.339 -1.925 H32  OPT 80  
OPT H32A H32A H 0 0 N N N -13.655 7.111  6.058  1.641   -1.897 -3.175 H32A OPT 81  
OPT H33  H33  H 0 1 N N N -12.867 9.265  6.734  2.794   -4.068 -2.848 H33  OPT 82  
OPT H33A H33A H 0 0 N N N -12.667 8.476  8.479  1.606   -4.510 -1.598 H33A OPT 83  
OPT H5   H5   H 0 1 N N N -22.726 -1.242 3.342  -7.298  4.527  -2.038 H5   OPT 84  
OPT H6   H6   H 0 1 N N N -22.237 0.979  4.543  -5.295  3.309  -2.785 H6   OPT 85  
OPT HN16 HN16 H 0 0 N N N -17.784 4.372  4.442  -2.414  -0.427 -2.548 HN16 OPT 86  
OPT H17  H17  H 0 1 N N N -16.965 3.549  7.317  -1.691  0.842  -0.019 H17  OPT 87  
OPT H25  H25  H 0 1 N N N -12.167 2.424  3.605  -4.494  -1.506 4.409  H25  OPT 88  
OPT H26  H26  H 0 1 N N N -15.371 1.051  -0.002 -8.337  -3.585 2.137  H26  OPT 89  
OPT H28  H28  H 0 1 N N N -13.326 2.384  -0.586 -8.635  -2.522 4.338  H28  OPT 90  
OPT HN34 HN34 H 0 0 N N N -11.306 7.488  6.456  -0.111  -4.277 -3.302 HN34 OPT 91  
OPT HN36 HN36 H 0 0 N N N -9.131  7.774  9.553  0.100   -7.388 -4.797 HN36 OPT 92  
OPT HN3A HN3A H 0 0 N N N -10.542 8.591  9.634  -0.910  -6.263 -4.103 HN3A OPT 93  
OPT HN37 HN37 H 0 0 N N N -9.259  7.115  6.340  2.545   -6.980 -4.768 HN37 OPT 94  
OPT HN40 HN40 H 0 0 N N N -14.844 5.702  9.691  4.773   -0.337 -1.083 HN40 OPT 95  
OPT H41  H41  H 0 1 N N N -15.397 7.330  11.989 5.047   1.420  1.233  H41  OPT 96  
OPT H44  H44  H 0 1 N N N -15.168 4.867  12.343 6.155   -1.423 1.205  H44  OPT 97  
OPT H44A H44A H 0 0 N N N -13.482 4.918  11.682 6.617   -0.171 2.382  H44A OPT 98  
OPT H46  H46  H 0 1 N N N -15.683 5.801  14.665 5.032   0.616  4.045  H46  OPT 99  
OPT H47  H47  H 0 1 N N N -11.538 5.869  13.043 3.931   -2.391 1.228  H47  OPT 100 
OPT H48  H48  H 0 1 N N N -14.757 6.340  16.963 3.047   0.082  5.398  H48  OPT 101 
OPT H49  H49  H 0 1 N N N -10.646 6.410  15.340 1.943   -2.932 2.576  H49  OPT 102 
OPT HO51 HO51 H 0 0 N N N -11.199 6.773  17.462 0.488   -1.250 4.582  HO51 OPT 103 
OPT H53  H53  H 0 1 N N N -13.022 12.345 13.671 10.556  4.856  -0.154 H53  OPT 104 
OPT H54  H54  H 0 1 N N N -14.906 14.050 14.036 12.591  5.540  -1.359 H54  OPT 105 
OPT H55  H55  H 0 1 N N N -16.524 14.585 12.126 14.414  3.923  -1.713 H55  OPT 106 
OPT H56  H56  H 0 1 N N N -16.293 13.450 9.861  14.202  1.622  -0.860 H56  OPT 107 
OPT H57  H57  H 0 1 N N N -14.433 11.752 9.445  12.167  0.939  0.345  H57  OPT 108 
OPT H58  H58  H 0 1 N N N -12.798 10.396 10.324 10.246  1.665  1.638  H58  OPT 109 
OPT H58A H58A H 0 0 N N N -11.601 11.544 11.308 9.575   3.301  1.434  H58A OPT 110 
OPT H59  H59  H 0 1 N N N -11.228 9.271  11.824 8.713   2.667  -0.803 H59  OPT 111 
OPT H59A H59A H 0 0 N N N -11.857 10.171 13.181 9.383   1.031  -0.599 H59A OPT 112 
OPT HN60 HN60 H 0 0 N N N -14.193 9.095  12.724 7.711   1.590  1.607  HN60 OPT 113 
OPT H541 H541 H 0 0 N N N -11.219 8.101  7.787  1.193   -6.402 -2.894 H541 OPT 114 
OPT H551 H551 H 0 0 N N N -8.315  7.873  7.436  2.254   -5.514 -5.497 H551 OPT 115 
# 
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 
OPT C1  C2   SING N N 1   
OPT C1  H1   SING N N 2   
OPT C1  H1A  SING N N 3   
OPT C2  O3   DOUB N N 4   
OPT C7  C1   SING N N 5   
OPT C7  C6   SING Y N 6   
OPT C8  C7   DOUB Y N 7   
OPT C8  H8   SING N N 8   
OPT C9  C8   SING Y N 9   
OPT C9  C4   DOUB Y N 10  
OPT C9  H9   SING N N 11  
OPT C10 C13  SING Y N 12  
OPT C10 H10  SING N N 13  
OPT C11 H11  SING N N 14  
OPT C12 C11  SING Y N 15  
OPT C12 C4   SING Y N 16  
OPT C13 C11  DOUB Y N 17  
OPT C13 H13  SING N N 18  
OPT C14 C12  DOUB Y N 19  
OPT C14 H14  SING N N 20  
OPT C15 C10  DOUB Y N 21  
OPT C15 C14  SING Y N 22  
OPT C15 H15  SING N N 23  
OPT C20 C17  SING N N 24  
OPT C20 H20  SING N N 25  
OPT C20 H20A SING N N 26  
OPT C22 SG2  SING N N 27  
OPT C22 H22  SING N N 28  
OPT C22 H22A SING N N 29  
OPT C24 C23  SING Y N 30  
OPT C24 H24  SING N N 31  
OPT C27 C25  SING Y N 32  
OPT C27 H27  SING N N 33  
OPT N29 C30  SING N N 34  
OPT N29 HN29 SING N N 35  
OPT C30 C38  SING N N 36  
OPT C30 H30  SING N N 37  
OPT C31 C30  SING N N 38  
OPT C31 H31  SING N N 39  
OPT C31 H31A SING N N 40  
OPT C32 C31  SING N N 41  
OPT C32 C33  SING N N 42  
OPT C32 H32  SING N N 43  
OPT C32 H32A SING N N 44  
OPT C33 H33  SING N N 45  
OPT C33 H33A SING N N 46  
OPT C35 N36  SING N N 47  
OPT C4  C5   SING Y N 48  
OPT C5  C6   DOUB Y N 49  
OPT C5  H5   SING N N 50  
OPT C6  H6   SING N N 51  
OPT N16 C2   SING N N 52  
OPT N16 C17  SING N N 53  
OPT N16 HN16 SING N N 54  
OPT C17 C18  SING N N 55  
OPT C17 H17  SING N N 56  
OPT C18 N29  SING N N 57  
OPT O19 C18  DOUB N N 58  
OPT SG2 C20  SING N N 59  
OPT C23 C22  SING N N 60  
OPT C25 C23  DOUB Y N 61  
OPT C25 H25  SING N N 62  
OPT C26 C24  DOUB Y N 63  
OPT C26 H26  SING N N 64  
OPT C28 C27  DOUB Y N 65  
OPT C28 C26  SING Y N 66  
OPT C28 H28  SING N N 67  
OPT N34 C33  SING N N 68  
OPT N34 C35  SING N N 69  
OPT N34 HN34 SING N N 70  
OPT N36 HN36 SING N N 71  
OPT N36 HN3A SING N N 72  
OPT N37 C35  SING N N 73  
OPT N37 HN37 SING N N 74  
OPT C38 O39  DOUB N N 75  
OPT C38 N40  SING N N 76  
OPT N40 C41  SING N N 77  
OPT N40 HN40 SING N N 78  
OPT C41 C44  SING N N 79  
OPT C41 H41  SING N N 80  
OPT C42 C41  SING N N 81  
OPT C42 N60  SING N N 82  
OPT O43 C42  DOUB N N 83  
OPT C44 C45  SING N N 84  
OPT C44 H44  SING N N 85  
OPT C44 H44A SING N N 86  
OPT C45 C47  DOUB Y N 87  
OPT C45 C46  SING Y N 88  
OPT C46 C48  DOUB Y N 89  
OPT C46 H46  SING N N 90  
OPT C47 C49  SING Y N 91  
OPT C47 H47  SING N N 92  
OPT C48 C50  SING Y N 93  
OPT C48 H48  SING N N 94  
OPT C49 C50  DOUB Y N 95  
OPT C49 H49  SING N N 96  
OPT C50 O51  SING N N 97  
OPT O51 HO51 SING N N 98  
OPT C52 C53  SING Y N 99  
OPT C53 C54  DOUB Y N 100 
OPT C53 H53  SING N N 101 
OPT C54 H54  SING N N 102 
OPT C55 C54  SING Y N 103 
OPT C55 H55  SING N N 104 
OPT C56 C55  DOUB Y N 105 
OPT C56 H56  SING N N 106 
OPT C57 C52  DOUB Y N 107 
OPT C57 C56  SING Y N 108 
OPT C57 H57  SING N N 109 
OPT C58 C52  SING N N 110 
OPT C58 C59  SING N N 111 
OPT C58 H58  SING N N 112 
OPT C58 H58A SING N N 113 
OPT C59 N60  SING N N 114 
OPT C59 H59  SING N N 115 
OPT C59 H59A SING N N 116 
OPT N60 HN60 SING N N 117 
OPT C35 H541 SING N N 118 
OPT N37 H551 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 
OPT SMILES           ACDLabs              10.04 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5" 
OPT SMILES_CANONICAL CACTVS               3.341 "NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5" 
OPT SMILES           CACTVS               3.341 "NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5" 
OPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5" 
OPT SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(N)N)NC(=O)C(CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5" 
OPT InChI            InChI                1.03  
;InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1
;
OPT InChIKey         InChI                1.03  IMZNRHOMBTZKJS-IWSHAHEXSA-N 
# 
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 
OPT "SYSTEMATIC NAME" ACDLabs              10.04 "S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide"                                                                         
OPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(2R)-3-benzylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-5-(diaminomethylamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OPT "Create component"     2007-11-13 RCSB 
OPT "Modify aromatic_flag" 2011-06-04 RCSB 
OPT "Modify descriptor"    2011-06-04 RCSB 
# 
