data_B4C
# 
_chem_comp.id                                    B4C 
_chem_comp.name                                  "benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H48 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-12 
_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                        672.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B4C 
_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        3E16 
_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 
B4C C10  C10  C 0 1 Y N N 21.146 38.611 -2.551 10.513  -1.294 -1.144 C10  B4C 1  
B4C C12  C12  C 0 1 Y N N 22.750 40.370 -2.199 10.578  1.047  -1.641 C12  B4C 2  
B4C C21  C21  C 0 1 Y N N 20.323 36.409 1.787  0.695   -7.148 0.910  C21  B4C 3  
B4C C28  C28  C 0 1 N N N 11.428 34.425 1.442  -3.706  3.269  -1.995 C28  B4C 4  
B4C C27  C27  C 0 1 N N N 12.097 35.346 2.456  -3.478  2.094  -1.042 C27  B4C 5  
B4C C26  C26  C 0 1 N N N 12.465 34.555 3.707  -4.518  1.005  -1.316 C26  B4C 6  
B4C C25  C25  C 0 1 N N S 13.007 35.473 4.813  -4.289  -0.170 -0.363 C25  B4C 7  
B4C C24  C24  C 0 1 N N N 14.633 37.265 4.577  -1.869  -0.291 -0.103 C24  B4C 8  
B4C C23  C23  C 0 1 Y N N 19.379 36.242 4.017  0.224   -5.487 -0.748 C23  B4C 9  
B4C C13  C13  C 0 1 Y N N 21.905 40.949 -1.257 9.475   1.249  -0.832 C13  B4C 10 
B4C C14  C14  C 0 1 N N N 15.523 39.224 2.432  1.786   -0.235 -0.152 C14  B4C 11 
B4C C19  C19  C 0 1 Y N N 19.284 38.327 2.812  1.219   -4.850 1.334  C19  B4C 12 
B4C C18  C18  C 0 1 Y N N 18.990 37.580 3.955  0.730   -4.509 0.087  C18  B4C 13 
B4C C17  C17  C 0 1 N N N 18.299 38.215 5.127  0.749   -3.070 -0.362 C17  B4C 14 
B4C C16  C16  C 0 1 N N N 16.967 37.544 5.418  -0.556  -2.389 0.054  C16  B4C 15 
B4C C15  C15  C 0 1 N N S 16.048 37.614 4.164  -0.537  -0.929 -0.402 C15  B4C 16 
B4C C8   C8   C 0 1 Y N N 20.674 40.366 -0.991 8.892   0.180  -0.179 C8   B4C 17 
B4C C7   C7   C 0 1 N N N 19.828 40.944 -0.085 7.690   0.401  0.703  C7   B4C 18 
B4C C5   C5   C 0 1 N N S 15.630 40.666 1.946  2.873   0.506  0.582  C5   B4C 19 
B4C C4   C4   C 0 1 N N N 14.273 41.216 1.532  2.530   1.996  0.634  C4   B4C 20 
B4C C3   C3   C 0 1 N N N 13.268 41.285 2.677  3.568   2.729  1.485  C3   B4C 21 
B4C C30  C30  C 0 1 N N S 13.111 34.635 6.136  -5.402  -1.203 -0.551 C30  B4C 22 
B4C C31  C31  C 0 1 Y N N 13.650 35.593 7.164  -6.720  -0.602 -0.134 C31  B4C 23 
B4C C2   C2   C 0 1 N N N 12.344 42.483 2.534  3.225   4.219  1.536  C2   B4C 24 
B4C C9   C9   C 0 1 Y N N 20.296 39.194 -1.629 9.411   -1.092 -0.335 C9   B4C 25 
B4C C11  C11  C 0 1 Y N N 22.376 39.191 -2.847 11.097  -0.225 -1.797 C11  B4C 26 
B4C O2   O2   O 0 1 N N N 18.417 40.850 -0.362 6.479   0.265  -0.086 O2   B4C 27 
B4C C6   C6   C 0 1 N N N 17.735 40.983 0.794  5.309   0.434  0.557  C6   B4C 28 
B4C O1   O1   O 0 1 N N N 18.270 41.460 1.792  5.299   0.688  1.745  O1   B4C 29 
B4C N2   N2   N 0 1 N N N 16.478 40.589 0.767  4.147   0.322  -0.118 N2   B4C 30 
B4C C1   C1   C 0 1 N N N 11.271 42.419 3.610  4.264   4.953  2.388  C1   B4C 31 
B4C N1   N1   N 0 1 N N N 11.880 42.557 4.950  3.934   6.384  2.437  N1   B4C 32 
B4C O3   O3   O 0 1 N N N 14.986 38.357 1.746  2.049   -0.855 -1.161 O3   B4C 33 
B4C N3   N3   N 0 1 N N N 16.066 38.993 3.594  0.520   -0.208 0.312  N3   B4C 34 
B4C C20  C20  C 0 1 Y N N 19.940 37.746 1.731  1.202   -6.170 1.746  C20  B4C 35 
B4C C22  C22  C 0 1 Y N N 20.025 35.665 2.925  0.206   -6.806 -0.337 C22  B4C 36 
B4C O4   O4   O 0 1 N N N 13.839 38.114 4.989  -1.930  0.670  0.634  O4   B4C 37 
B4C N4   N4   N 0 1 N N N 14.346 35.982 4.455  -2.994  -0.789 -0.654 N4   B4C 38 
B4C C29  C29  C 0 1 N N N 11.248 35.097 0.080  -2.666  4.357  -1.721 C29  B4C 39 
B4C O5   O5   O 0 1 N N N 11.977 34.264 6.520  -5.468  -1.588 -1.925 O5   B4C 40 
B4C O6   O6   O 0 1 Y N N 12.835 36.535 7.685  -7.367  -0.889 1.007  O6   B4C 41 
B4C C37  C37  C 0 1 Y N N 13.609 37.255 8.536  -8.507  -0.164 1.038  C37  B4C 42 
B4C C36  C36  C 0 1 Y N N 13.294 38.333 9.365  -9.549  -0.048 1.945  C36  B4C 43 
B4C C35  C35  C 0 1 Y N N 14.275 38.920 10.153 -10.601 0.804  1.678  C35  B4C 44 
B4C C34  C34  C 0 1 Y N N 15.565 38.409 10.105 -10.624 1.547  0.507  C34  B4C 45 
B4C C33  C33  C 0 1 Y N N 15.863 37.332 9.266  -9.598  1.444  -0.405 C33  B4C 46 
B4C C32  C32  C 0 1 Y N N 14.890 36.735 8.477  -8.527  0.586  -0.148 C32  B4C 47 
B4C N6   N6   N 0 1 Y N N 14.902 35.692 7.610  -7.389  0.271  -0.825 N6   B4C 48 
B4C N5   N5   N 0 1 N N N 10.626 36.409 0.214  -2.886  5.485  -2.636 N5   B4C 49 
B4C H10  H10  H 0 1 N N N 20.853 37.697 -3.046 10.921  -2.287 -1.263 H10  B4C 50 
B4C H12  H12  H 0 1 N N N 23.698 40.834 -2.430 11.033  1.883  -2.152 H12  B4C 51 
B4C H21  H21  H 0 1 N N N 20.845 35.955 0.958  0.686   -8.179 1.230  H21  B4C 52 
B4C H28  H28  H 0 1 N N N 12.057 33.532 1.311  -3.611  2.925  -3.025 H28  B4C 53 
B4C H28A H28A H 0 0 N N N 10.430 34.166 1.826  -4.706  3.674  -1.838 H28A B4C 54 
B4C H27  H27  H 0 1 N N N 13.009 35.775 2.014  -2.478  1.688  -1.198 H27  B4C 55 
B4C H27A H27A H 0 0 N N N 11.402 36.154 2.728  -3.573  2.437  -0.012 H27A B4C 56 
B4C H26  H26  H 0 1 N N N 11.566 34.043 4.080  -5.517  1.411  -1.159 H26  B4C 57 
B4C H26A H26A H 0 0 N N N 13.250 33.832 3.441  -4.422  0.662  -2.346 H26A B4C 58 
B4C H25  H25  H 0 1 N N N 12.331 36.331 4.943  -4.297  0.190  0.666  H25  B4C 59 
B4C H23  H23  H 0 1 N N N 19.181 35.658 4.904  -0.159  -5.220 -1.722 H23  B4C 60 
B4C H13  H13  H 0 1 N N N 22.205 41.846 -0.736 9.071   2.243  -0.710 H13  B4C 61 
B4C H19  H19  H 0 1 N N N 18.999 39.368 2.767  1.615   -4.086 1.987  H19  B4C 62 
B4C H17  H17  H 0 1 N N N 18.944 38.121 6.013  1.591   -2.556 0.102  H17  B4C 63 
B4C H17A H17A H 0 0 N N N 18.109 39.272 4.887  0.851   -3.030 -1.446 H17A B4C 64 
B4C H16  H16  H 0 1 N N N 17.141 36.490 5.682  -1.398  -2.903 -0.410 H16  B4C 65 
B4C H16A H16A H 0 0 N N N 16.476 38.064 6.254  -0.658  -2.430 1.138  H16A B4C 66 
B4C H15  H15  H 0 1 N N N 16.410 36.906 3.404  -0.346  -0.885 -1.474 H15  B4C 67 
B4C H7   H7   H 0 1 N N N 20.002 40.448 0.882  7.687   -0.339 1.504  H7   B4C 68 
B4C H7A  H7A  H 0 1 N N N 20.060 42.019 -0.113 7.734   1.401  1.133  H7A  B4C 69 
B4C H5   H5   H 0 1 N N N 16.022 41.324 2.736  2.957   0.117  1.597  H5   B4C 70 
B4C H4   H4   H 0 1 N N N 14.420 42.235 1.144  2.534   2.405  -0.377 H4   B4C 71 
B4C H4A  H4A  H 0 1 N N N 13.860 40.530 0.778  1.541   2.126  1.074  H4A  B4C 72 
B4C H3   H3   H 0 1 N N N 12.662 40.367 2.673  3.564   2.320  2.495  H3   B4C 73 
B4C H3A  H3A  H 0 1 N N N 13.824 41.387 3.621  4.557   2.599  1.044  H3A  B4C 74 
B4C H30  H30  H 0 1 N N N 13.736 33.743 5.987  -5.192  -2.079 0.063  H30  B4C 75 
B4C H2   H2   H 0 1 N N N 12.924 43.411 2.647  3.229   4.628  0.526  H2   B4C 76 
B4C H2A  H2A  H 0 1 N N N 11.872 42.469 1.541  2.237   4.349  1.977  H2A  B4C 77 
B4C H9   H9   H 0 1 N N N 19.342 38.739 -1.407 8.955   -1.927 0.175  H9   B4C 78 
B4C H11  H11  H 0 1 N N N 23.035 38.734 -3.571 11.958  -0.383 -2.429 H11  B4C 79 
B4C HN2  HN2  H 0 1 N N N 16.098 40.228 -0.085 4.155   0.120  -1.066 HN2  B4C 80 
B4C H1   H1   H 0 1 N N N 10.552 43.237 3.453  4.260   4.544  3.398  H1   B4C 81 
B4C H1A  H1A  H 0 1 N N N 10.758 41.448 3.548  5.252   4.823  1.947  H1A  B4C 82 
B4C HN1  HN1  H 0 1 N N N 12.876 42.588 4.863  4.606   6.890  2.994  HN1  B4C 83 
B4C HN1A HN1A H 0 0 N N N 11.557 43.401 5.378  3.868   6.772  1.508  HN1A B4C 84 
B4C HN3  HN3  H 0 1 N N N 16.494 39.739 4.103  0.310   0.288  1.118  HN3  B4C 85 
B4C H20  H20  H 0 1 N N N 20.152 38.332 0.849  1.583   -6.437 2.720  H20  B4C 86 
B4C H22  H22  H 0 1 N N N 20.299 34.621 2.963  -0.189  -7.571 -0.989 H22  B4C 87 
B4C HN4  HN4  H 0 1 N N N 15.042 35.349 4.117  -2.945  -1.558 -1.243 HN4  B4C 88 
B4C H29  H29  H 0 1 N N N 12.235 35.218 -0.390 -2.762  4.700  -0.691 H29  B4C 89 
B4C H29A H29A H 0 0 N N N 10.594 34.463 -0.537 -1.667  3.952  -1.877 H29A B4C 90 
B4C HO5  HO5  H 0 1 N N N 11.977 34.170 7.465  -5.652  -0.856 -2.530 HO5  B4C 91 
B4C H36  H36  H 0 1 N N N 12.283 38.712 9.394  -9.538  -0.624 2.858  H36  B4C 92 
B4C H35  H35  H 0 1 N N N 14.039 39.759 10.791 -11.411 0.893  2.386  H35  B4C 93 
B4C H34  H34  H 0 1 N N N 16.340 38.845 10.718 -11.453 2.210  0.310  H34  B4C 94 
B4C H33  H33  H 0 1 N N N 16.875 36.955 9.231  -9.621  2.024  -1.315 H33  B4C 95 
B4C HN5  HN5  H 0 1 N N N 10.484 36.614 1.182  -3.828  5.838  -2.556 HN5  B4C 96 
B4C HN5A HN5A H 0 0 N N N 11.222 37.103 -0.189 -2.211  6.218  -2.475 HN5A B4C 97 
# 
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 
B4C C10 C9   DOUB Y N 1   
B4C C10 C11  SING Y N 2   
B4C C12 C13  SING N N 3   
B4C C12 C11  DOUB Y N 4   
B4C C21 C20  DOUB Y N 5   
B4C C21 C22  SING N N 6   
B4C C28 C27  SING Y N 7   
B4C C28 C29  SING Y N 8   
B4C C27 C26  SING N N 9   
B4C C26 C25  SING N N 10  
B4C C25 C30  SING N N 11  
B4C C25 N4   SING N N 12  
B4C C24 C15  SING N N 13  
B4C C24 O4   DOUB N N 14  
B4C C24 N4   SING N N 15  
B4C C23 C18  SING N N 16  
B4C C23 C22  DOUB N N 17  
B4C C13 C8   DOUB N N 18  
B4C C14 C5   SING N N 19  
B4C C14 O3   DOUB N N 20  
B4C C14 N3   SING N N 21  
B4C C19 C18  DOUB N N 22  
B4C C19 C20  SING N N 23  
B4C C18 C17  SING N N 24  
B4C C17 C16  SING N N 25  
B4C C16 C15  SING Y N 26  
B4C C15 N3   SING Y N 27  
B4C C8  C7   SING N N 28  
B4C C8  C9   SING Y N 29  
B4C C7  O2   SING N N 30  
B4C C5  C4   SING N N 31  
B4C C5  N2   SING N N 32  
B4C C4  C3   SING N N 33  
B4C C3  C2   SING Y N 34  
B4C C30 C31  SING Y N 35  
B4C C30 O5   SING N N 36  
B4C C31 O6   SING N N 37  
B4C C31 N6   DOUB N N 38  
B4C C2  C1   SING N N 39  
B4C O2  C6   SING N N 40  
B4C C6  O1   DOUB N N 41  
B4C C6  N2   SING N N 42  
B4C C1  N1   SING N N 43  
B4C C29 N5   SING N N 44  
B4C O6  C37  SING N N 45  
B4C C37 C36  DOUB N N 46  
B4C C37 C32  SING Y N 47  
B4C C36 C35  SING N N 48  
B4C C35 C34  DOUB N N 49  
B4C C34 C33  SING N N 50  
B4C C33 C32  DOUB N N 51  
B4C C32 N6   SING N N 52  
B4C C10 H10  SING N N 53  
B4C C12 H12  SING N N 54  
B4C C21 H21  SING N N 55  
B4C C28 H28  SING N N 56  
B4C C28 H28A SING N N 57  
B4C C27 H27  SING N N 58  
B4C C27 H27A SING N N 59  
B4C C26 H26  SING N N 60  
B4C C26 H26A SING N N 61  
B4C C25 H25  SING N N 62  
B4C C23 H23  SING Y N 63  
B4C C13 H13  SING Y N 64  
B4C C19 H19  SING N N 65  
B4C C17 H17  SING N N 66  
B4C C17 H17A SING N N 67  
B4C C16 H16  SING N N 68  
B4C C16 H16A SING N N 69  
B4C C15 H15  SING N N 70  
B4C C7  H7   SING N N 71  
B4C C7  H7A  SING N N 72  
B4C C5  H5   SING N N 73  
B4C C4  H4   SING N N 74  
B4C C4  H4A  SING N N 75  
B4C C3  H3   SING N N 76  
B4C C3  H3A  SING N N 77  
B4C C30 H30  SING N N 78  
B4C C2  H2   SING N N 79  
B4C C2  H2A  SING N N 80  
B4C C9  H9   SING N N 81  
B4C C11 H11  SING N N 82  
B4C N2  HN2  SING N N 83  
B4C C1  H1   SING N N 84  
B4C C1  H1A  SING N N 85  
B4C N1  HN1  SING N N 86  
B4C N1  HN1A SING Y N 87  
B4C N3  HN3  SING Y N 88  
B4C C20 H20  SING Y N 89  
B4C C22 H22  SING Y N 90  
B4C N4  HN4  SING N N 91  
B4C C29 H29  SING Y N 92  
B4C C29 H29A SING N N 93  
B4C O5  HO5  SING Y N 94  
B4C C36 H36  SING N N 95  
B4C C35 H35  SING Y N 96  
B4C C34 H34  SING N N 97  
B4C C33 H33  SING Y N 98  
B4C N5  HN5  SING N N 99  
B4C N5  HN5A SING N N 100 
# 
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 
B4C SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN 
B4C InChI            InChI                1.02b 
;InChI=1/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1/f/h40-41,43H
;
B4C InChIKey         InChI                1.02b HJDPWVALYXRQIB-FARRHHSTDX 
B4C SMILES_CANONICAL CACTVS               3.341 NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@H](O)c3oc4ccccc4n3 
B4C SMILES           CACTVS               3.341 NCCCC[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)[CH](CCCCN)NC(=O)OCc2ccccc2)[CH](O)c3oc4ccccc4n3 
B4C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](c2nc3ccccc3o2)O)NC(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4 
B4C SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(C(=O)NC(CCCCN)C(c2nc3ccccc3o2)O)NC(=O)C(CCCCN)NC(=O)OCc4ccccc4 
# 
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 
B4C "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate"                      
B4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-6-amino-1-[[(2S)-1-[[(1S,2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-hydroxy-hexan-2-yl]amino]-1-oxo-4-phenyl-butan-2-yl]amino]-1-oxo-hexan-2-yl]carbamate" 
# 
