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 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 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 Y N 3 B4C C12 C11 DOUB Y N 4 B4C C21 C20 DOUB Y N 5 B4C C21 C22 SING Y N 6 B4C C28 C27 SING N N 7 B4C C28 C29 SING N 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 Y N 16 B4C C23 C22 DOUB Y N 17 B4C C13 C8 DOUB Y 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 Y N 22 B4C C19 C20 SING Y N 23 B4C C18 C17 SING N N 24 B4C C17 C16 SING N N 25 B4C C16 C15 SING N N 26 B4C C15 N3 SING N 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 N N 34 B4C C30 C31 SING N N 35 B4C C30 O5 SING N N 36 B4C C31 O6 SING Y N 37 B4C C31 N6 DOUB Y 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 Y N 45 B4C C37 C36 DOUB Y N 46 B4C C37 C32 SING Y N 47 B4C C36 C35 SING Y N 48 B4C C35 C34 DOUB Y N 49 B4C C34 C33 SING Y N 50 B4C C33 C32 DOUB Y N 51 B4C C32 N6 SING Y 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 N N 63 B4C C13 H13 SING N 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 N N 87 B4C N3 HN3 SING N N 88 B4C C20 H20 SING N N 89 B4C C22 H22 SING N N 90 B4C N4 HN4 SING N N 91 B4C C29 H29 SING N N 92 B4C C29 H29A SING N N 93 B4C O5 HO5 SING N N 94 B4C C36 H36 SING N N 95 B4C C35 H35 SING N N 96 B4C C34 H34 SING N N 97 B4C C33 H33 SING N 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 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" B4C InChI InChI 1.03 ;InChI=1S/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 ; B4C InChIKey InChI 1.03 HJDPWVALYXRQIB-QUUJSONZSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4C "Create component" 2008-08-12 RCSB B4C "Modify aromatic_flag" 2011-06-04 RCSB B4C "Modify descriptor" 2011-06-04 RCSB #