data_BNH
# 
_chem_comp.id                                    BNH 
_chem_comp.name                                  "[(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H51 N5 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-27 
_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                        697.818 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNH 
_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 
BNH C1   C1   C 0 1 N N N 191.151 -10.553 48.876 7.102   1.570  0.205  C1   BNH 1   
BNH O2   O2   O 0 1 N N N 191.739 -11.427 49.532 7.303   1.931  1.348  O2   BNH 2   
BNH O3   O3   O 0 1 N N N 189.877 -10.458 48.897 7.964   1.914  -0.771 O3   BNH 3   
BNH C4   C4   C 0 1 N N N 188.977 -11.309 49.637 9.133   2.716  -0.458 C4   BNH 4   
BNH C5   C5   C 0 1 N N N 187.897 -10.723 50.549 9.939   2.963  -1.734 C5   BNH 5   
BNH C6   C6   C 0 1 N N N 188.148 -11.090 52.005 9.113   3.811  -2.703 C6   BNH 6   
BNH C7   C7   C 0 1 N N N 187.799 -9.227  50.394 11.233  3.701  -1.386 C7   BNH 7   
BNH N8   N8   N 0 1 N N N 191.790 -9.663  48.116 6.017   0.825  -0.086 N8   BNH 8   
BNH C9   C9   C 0 1 N N S 193.243 -9.516  48.140 5.079   0.451  0.976  C9   BNH 9   
BNH C10  C10  C 0 1 N N N 193.752 -8.738  46.935 4.068   1.580  1.184  C10  BNH 10  
BNH C11  C11  C 0 1 N N N 195.275 -8.623  46.980 4.805   2.859  1.582  C11  BNH 11  
BNH C12  C12  C 0 1 N N N 193.424 -9.455  45.629 3.297   1.819  -0.116 C12  BNH 12  
BNH C13  C13  C 0 1 N N N 195.846 -7.860  45.795 3.793   3.988  1.790  C13  BNH 13  
BNH C14  C14  C 0 1 N N N 193.937 -8.715  44.406 2.285   2.948  0.091  C14  BNH 14  
BNH C15  C15  C 0 1 N N N 195.447 -8.524  44.484 3.023   4.227  0.490  C15  BNH 15  
BNH C16  C16  C 0 1 N N N 193.697 -8.755  49.371 4.353   -0.809 0.583  C16  BNH 16  
BNH O17  O17  O 0 1 N N N 193.276 -7.619  49.590 4.594   -1.343 -0.479 O17  BNH 17  
BNH N18  N18  N 0 1 N N N 194.564 -9.382  50.156 3.434   -1.344 1.413  N18  BNH 18  
BNH C19  C19  C 0 1 N N S 195.094 -8.765  51.364 2.688   -2.537 1.007  C19  BNH 19  
BNH C20  C20  C 0 1 N N N 196.141 -7.726  50.984 1.501   -2.128 0.173  C20  BNH 20  
BNH O21  O21  O 0 1 N N N 197.085 -8.029  50.248 1.299   -0.955 -0.060 O21  BNH 21  
BNH C22  C22  C 0 1 N N N 195.725 -9.820  52.267 2.203   -3.283 2.252  C22  BNH 22  
BNH C23  C23  C 0 1 N N N 194.654 -10.814 52.677 3.408   -3.824 3.024  C23  BNH 23  
BNH C24  C24  C 0 1 N N N 193.594 -10.342 53.667 3.139   -4.504 4.368  C24  BNH 24  
BNH C25  C25  C 0 1 N N N 194.688 -11.325 54.110 3.542   -5.342 3.153  C25  BNH 25  
BNH N26  N26  N 0 1 N N N 195.955 -6.500  51.467 0.664   -3.066 -0.314 N26  BNH 26  
BNH C27  C27  C 0 1 N N S 196.878 -5.402  51.183 -0.426  -2.678 -1.212 C27  BNH 27  
BNH C28  C28  C 0 1 N N N 196.167 -4.328  50.346 -0.846  -3.885 -2.055 C28  BNH 28  
BNH C29  C29  C 0 1 N N N 195.939 -4.760  48.867 0.301   -4.280 -2.987 C29  BNH 29  
BNH C30  C30  C 0 1 N N N 195.223 -3.810  47.898 0.123   -5.545 -3.829 C30  BNH 30  
BNH C31  C31  C 0 1 N N N 194.516 -5.081  48.394 0.057   -4.168 -4.493 C31  BNH 31  
BNH O32  O32  O 0 1 N N N 198.046 -5.784  53.298 -1.649  -2.432 0.786  O32  BNH 32  
BNH C33  C33  C 0 1 N N N 197.559 -4.767  52.440 -1.601  -2.200 -0.399 C33  BNH 33  
BNH O34  O34  O 0 1 N N N 198.724 -2.838  51.567 -2.656  -1.210 -2.246 O34  BNH 34  
BNH C35  C35  C 0 1 N N N 198.779 -4.016  51.925 -2.704  -1.442 -1.056 C35  BNH 35  
BNH N36  N36  N 0 1 N N N 199.901 -4.726  51.893 -3.755  -1.015 -0.328 N36  BNH 36  
BNH C37  C37  C 0 1 N N N 201.203 -4.156  51.618 -4.839  -0.270 -0.974 C37  BNH 37  
BNH C38  C38  C 0 1 N N N 201.542 -4.097  50.143 -5.882  0.089  0.053  C38  BNH 38  
BNH O39  O39  O 0 1 N N N 200.710 -4.346  49.264 -5.736  -0.245 1.209  O39  BNH 39  
BNH N40  N40  N 0 1 N N N 202.790 -3.737  49.882 -6.979  0.780  -0.315 N40  BNH 40  
BNH C41  C41  C 0 1 N N S 203.330 -3.630  48.539 -7.994  1.129  0.682  C41  BNH 41  
BNH C42  C42  C 0 1 Y N N 202.981 -2.412  47.732 -8.750  2.350  0.225  C42  BNH 42  
BNH C43  C43  C 0 1 Y N N 202.982 -1.144  48.328 -9.089  2.493  -1.108 C43  BNH 43  
BNH C44  C44  C 0 1 Y N N 202.709 -2.567  46.374 -9.098  3.329  1.136  C44  BNH 44  
BNH C45  C45  C 0 1 Y N N 202.711 -0.025  47.591 -9.786  3.611  -1.527 C45  BNH 45  
BNH C46  C46  C 0 1 Y N N 202.435 -1.430  45.634 -9.791  4.449  0.716  C46  BNH 46  
BNH C47  C47  C 0 1 Y N N 202.441 -0.166  46.233 -10.136 4.590  -0.615 C47  BNH 47  
BNH C48  C48  C 0 1 N N N 204.850 -3.652  48.691 -8.952  -0.022 0.847  C48  BNH 48  
BNH O49  O49  O 0 1 N N N 205.377 -3.283  49.756 -9.972  0.072  1.715  O49  BNH 49  
BNH O50  O50  O 0 1 N N N 205.571 -4.036  47.763 -8.803  -1.031 0.199  O50  BNH 50  
BNH H41A 1H4  H 0 0 N N N 189.647 -11.819 50.345 9.752   2.188  0.267  H41A BNH 51  
BNH H42  2H4  H 0 1 N N N 188.440 -11.902 48.882 8.816   3.671  -0.038 H42  BNH 52  
BNH H5   H5   H 0 1 N N N 186.936 -11.162 50.242 10.180  2.008  -2.202 H5   BNH 53  
BNH H61  1H6  H 0 1 N N N 187.322 -10.712 52.626 9.687   3.987  -3.613 H61  BNH 54  
BNH H62  2H6  H 0 1 N N N 189.094 -10.639 52.339 8.191   3.286  -2.951 H62  BNH 55  
BNH H63  3H6  H 0 1 N N N 188.209 -12.184 52.103 8.872   4.766  -2.235 H63  BNH 56  
BNH H71  1H7  H 0 1 N N N 186.879 -8.975  49.847 10.992  4.655  -0.918 H71  BNH 57  
BNH H72  2H7  H 0 1 N N N 188.671 -8.859  49.834 11.821  3.096  -0.696 H72  BNH 58  
BNH H73  3H7  H 0 1 N N N 187.775 -8.756  51.388 11.807  3.877  -2.295 H73  BNH 59  
BNH HN8  HN8  H 0 1 N N N 191.256 -9.076  47.508 5.857   0.536  -0.998 HN8  BNH 60  
BNH H9   H9   H 0 1 N N N 193.648 -10.539 48.136 5.628   0.280  1.902  H9   BNH 61  
BNH H10  H10  H 0 1 N N N 193.265 -7.752  46.973 3.370   1.301  1.973  H10  BNH 62  
BNH H111 1H11 H 0 0 N N N 195.686 -9.643  46.948 5.354   2.689  2.508  H111 BNH 63  
BNH H112 2H11 H 0 0 N N N 195.555 -8.091  47.901 5.503   3.138  0.792  H112 BNH 64  
BNH H121 1H12 H 0 0 N N N 192.329 -9.514  45.547 3.995   2.097  -0.906 H121 BNH 65  
BNH H122 2H12 H 0 0 N N N 193.891 -10.451 45.653 2.771   0.907  -0.400 H122 BNH 66  
BNH H131 1H13 H 0 0 N N N 196.943 -7.857  45.871 3.096   3.710  2.580  H131 BNH 67  
BNH H132 2H13 H 0 0 N N N 195.457 -6.831  45.809 4.319   4.900  2.074  H132 BNH 68  
BNH H141 1H14 H 0 0 N N N 193.457 -7.726  44.364 1.587   2.669  0.881  H141 BNH 69  
BNH H142 2H14 H 0 0 N N N 193.695 -9.299  43.506 1.736   3.118  -0.835 H142 BNH 70  
BNH H151 1H15 H 0 0 N N N 195.929 -9.511  44.429 2.302   5.031  0.638  H151 BNH 71  
BNH H152 2H15 H 0 0 N N N 195.770 -7.887  43.648 3.720   4.506  -0.300 H152 BNH 72  
BNH H18  H18  H 0 1 N N N 194.862 -10.305 49.911 3.268   -0.938 2.278  H18  BNH 73  
BNH H19  H19  H 0 1 N N N 194.270 -8.281  51.908 3.336   -3.190 0.422  H19  BNH 74  
BNH H221 1H22 H 0 0 N N N 196.152 -9.341  53.160 1.640   -2.601 2.888  H221 BNH 75  
BNH H222 2H22 H 0 0 N N N 196.527 -10.341 51.724 1.562   -4.113 1.952  H222 BNH 76  
BNH H23  H23  H 0 1 N N N 194.629 -11.287 51.684 4.326   -3.244 2.928  H23  BNH 77  
BNH H241 1H24 H 0 0 N N N 192.495 -10.311 53.698 3.880   -4.372 5.156  H241 BNH 78  
BNH H242 2H24 H 0 0 N N N 193.338 -9.335  54.027 2.104   -4.567 4.702  H242 BNH 79  
BNH H251 1H25 H 0 0 N N N 195.433 -11.370 54.918 2.771   -5.957 2.687  H251 BNH 80  
BNH H252 2H25 H 0 0 N N N 194.620 -12.346 54.514 4.548   -5.762 3.142  H252 BNH 81  
BNH H26  H26  H 0 1 N N N 195.157 -6.324  52.044 0.785   -3.997 -0.071 H26  BNH 82  
BNH H27  H27  H 0 1 N N N 197.707 -5.848  50.613 -0.089  -1.876 -1.869 H27  BNH 83  
BNH H281 1H28 H 0 0 N N N 196.812 -3.437  50.335 -1.085  -4.721 -1.398 H281 BNH 84  
BNH H282 2H28 H 0 0 N N N 195.186 -4.127  50.802 -1.724  -3.626 -2.647 H282 BNH 85  
BNH H29  H29  H 0 1 N N N 196.903 -5.291  48.860 1.303   -4.056 -2.621 H29  BNH 86  
BNH H301 1H30 H 0 0 N N N 195.448 -3.359  46.920 1.008   -6.153 -4.017 H301 BNH 87  
BNH H302 2H30 H 0 0 N N N 194.952 -2.749  47.998 -0.811  -6.096 -3.719 H302 BNH 88  
BNH H311 1H31 H 0 0 N N N 193.556 -5.315  48.876 -0.920  -3.813 -4.820 H311 BNH 89  
BNH H312 2H31 H 0 0 N N N 194.118 -5.946  47.843 0.899   -3.871 -5.118 H312 BNH 90  
BNH H36  H36  H 0 1 N N N 199.843 -5.709  52.069 -3.794  -1.201 0.623  H36  BNH 91  
BNH H371 1H37 H 0 0 N N N 201.949 -4.807  52.096 -4.438  0.641  -1.418 H371 BNH 92  
BNH H372 2H37 H 0 0 N N N 201.217 -3.129  52.013 -5.290  -0.886 -1.751 H372 BNH 93  
BNH H40  H40  H 0 1 N N N 203.393 -3.528  50.652 -7.097  1.047  -1.240 H40  BNH 94  
BNH H41  H41  H 0 1 N N N 202.880 -4.462  47.978 -7.509  1.338  1.636  H41  BNH 95  
BNH H43  H43  H 0 1 N N N 203.199 -1.050  49.382 -8.816  1.729  -1.820 H43  BNH 96  
BNH H44  H44  H 0 1 N N N 202.712 -3.544  45.913 -8.829  3.219  2.176  H44  BNH 97  
BNH H45  H45  H 0 1 N N N 202.707 0.951   48.054 -10.055 3.721  -2.567 H45  BNH 98  
BNH H46  H46  H 0 1 N N N 202.214 -1.520  44.581 -10.064 5.213  1.428  H46  BNH 99  
BNH H47  H47  H 0 1 N N N 202.234 0.710   45.636 -10.678 5.464  -0.943 H47  BNH 100 
BNH H49  H49  H 0 1 N N N 206.321 -3.359  49.686 -10.587 -0.666 1.821  H49  BNH 101 
# 
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 
BNH C1  O2   DOUB N N 1   
BNH C1  O3   SING N N 2   
BNH C1  N8   SING N N 3   
BNH O3  C4   SING N N 4   
BNH C4  C5   SING N N 5   
BNH C4  H41A SING N N 6   
BNH C4  H42  SING N N 7   
BNH C5  C6   SING N N 8   
BNH C5  C7   SING N N 9   
BNH C5  H5   SING N N 10  
BNH C6  H61  SING N N 11  
BNH C6  H62  SING N N 12  
BNH C6  H63  SING N N 13  
BNH C7  H71  SING N N 14  
BNH C7  H72  SING N N 15  
BNH C7  H73  SING N N 16  
BNH N8  C9   SING N N 17  
BNH N8  HN8  SING N N 18  
BNH C9  C10  SING N N 19  
BNH C9  C16  SING N N 20  
BNH C9  H9   SING N N 21  
BNH C10 C11  SING N N 22  
BNH C10 C12  SING N N 23  
BNH C10 H10  SING N N 24  
BNH C11 C13  SING N N 25  
BNH C11 H111 SING N N 26  
BNH C11 H112 SING N N 27  
BNH C12 C14  SING N N 28  
BNH C12 H121 SING N N 29  
BNH C12 H122 SING N N 30  
BNH C13 C15  SING N N 31  
BNH C13 H131 SING N N 32  
BNH C13 H132 SING N N 33  
BNH C14 C15  SING N N 34  
BNH C14 H141 SING N N 35  
BNH C14 H142 SING N N 36  
BNH C15 H151 SING N N 37  
BNH C15 H152 SING N N 38  
BNH C16 O17  DOUB N N 39  
BNH C16 N18  SING N N 40  
BNH N18 C19  SING N N 41  
BNH N18 H18  SING N N 42  
BNH C19 C20  SING N N 43  
BNH C19 C22  SING N N 44  
BNH C19 H19  SING N N 45  
BNH C20 O21  DOUB N N 46  
BNH C20 N26  SING N N 47  
BNH C22 C23  SING N N 48  
BNH C22 H221 SING N N 49  
BNH C22 H222 SING N N 50  
BNH C23 C24  SING N N 51  
BNH C23 C25  SING N N 52  
BNH C23 H23  SING N N 53  
BNH C24 C25  SING N N 54  
BNH C24 H241 SING N N 55  
BNH C24 H242 SING N N 56  
BNH C25 H251 SING N N 57  
BNH C25 H252 SING N N 58  
BNH N26 C27  SING N N 59  
BNH N26 H26  SING N N 60  
BNH C27 C28  SING N N 61  
BNH C27 C33  SING N N 62  
BNH C27 H27  SING N N 63  
BNH C28 C29  SING N N 64  
BNH C28 H281 SING N N 65  
BNH C28 H282 SING N N 66  
BNH C29 C30  SING N N 67  
BNH C29 C31  SING N N 68  
BNH C29 H29  SING N N 69  
BNH C30 C31  SING N N 70  
BNH C30 H301 SING N N 71  
BNH C30 H302 SING N N 72  
BNH C31 H311 SING N N 73  
BNH C31 H312 SING N N 74  
BNH O32 C33  DOUB N N 75  
BNH C33 C35  SING N N 76  
BNH O34 C35  DOUB N N 77  
BNH C35 N36  SING N N 78  
BNH N36 C37  SING N N 79  
BNH N36 H36  SING N N 80  
BNH C37 C38  SING N N 81  
BNH C37 H371 SING N N 82  
BNH C37 H372 SING N N 83  
BNH C38 O39  DOUB N N 84  
BNH C38 N40  SING N N 85  
BNH N40 C41  SING N N 86  
BNH N40 H40  SING N N 87  
BNH C41 C42  SING N N 88  
BNH C41 C48  SING N N 89  
BNH C41 H41  SING N N 90  
BNH C42 C43  SING Y N 91  
BNH C42 C44  DOUB Y N 92  
BNH C43 C45  DOUB Y N 93  
BNH C43 H43  SING N N 94  
BNH C44 C46  SING Y N 95  
BNH C44 H44  SING N N 96  
BNH C45 C47  SING Y N 97  
BNH C45 H45  SING N N 98  
BNH C46 C47  DOUB Y N 99  
BNH C46 H46  SING N N 100 
BNH C47 H47  SING N N 101 
BNH C48 O49  SING N N 102 
BNH C48 O50  DOUB N N 103 
BNH O49 H49  SING N N 104 
# 
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 
BNH SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)CC3CC3)C(NC(=O)OCC(C)C)C4CCCCC4 
BNH InChI            InChI                1.02b 
;InChI=1/C36H51N5O9/c1-21(2)20-50-36(49)41-29(24-9-5-3-6-10-24)33(45)39-27(18-23-15-16-23)32(44)38-26(17-22-13-14-22)31(43)34(46)37-19-28(42)40-30(35(47)48)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26-27,29-30H,3,5-6,9-10,13-20H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26-,27-,29-,30-/m0/s1/f/h37-41,47H
;
BNH InChIKey         InChI                1.02b VZZMJPCOMQVXJP-UJOCWRCNDW 
BNH SMILES_CANONICAL CACTVS               3.341 CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4 
BNH SMILES           CACTVS               3.341 CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CC3CC3)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4 
BNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O 
BNH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)O 
# 
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 
BNH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-({N-[(3S)-3-({N-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-3-cyclopropyl-L-alanyl}amino)-4-cyclopropyl-2-oxobutanoyl]glycyl}amino)(phenyl)ethanoic acid"                        
BNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-[[(3S)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-oxo-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid" 
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