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 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 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 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" BNH InChI InChI 1.03 ;InChI=1S/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 ; BNH InChIKey InChI 1.03 VZZMJPCOMQVXJP-ZHTHUIBPSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNH "Create component" 2005-07-27 RCSB BNH "Modify descriptor" 2011-06-04 RCSB #