data_LIJ # _chem_comp.id LIJ _chem_comp.name "BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H49 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-10 _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 667.855 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIJ _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 LIJ C4 C4 C 0 1 N N N 12.485 -2.822 68.394 -0.058 5.813 1.225 C4 LIJ 1 LIJ C5 C5 C 0 1 N N N 12.472 -1.276 68.149 -1.371 5.030 1.170 C5 LIJ 2 LIJ C6 C6 C 0 1 N N N 11.094 -0.684 67.630 -1.585 4.490 -0.245 C6 LIJ 3 LIJ C7 C7 C 0 1 N N N 10.814 0.872 67.521 -2.960 3.825 -0.335 C7 LIJ 4 LIJ C10 C10 C 0 1 N N S 11.898 4.045 70.474 -1.501 0.045 0.609 C10 LIJ 5 LIJ N12 N12 N 0 1 N N N 12.721 6.112 69.376 0.897 -0.150 0.034 N12 LIJ 6 LIJ C13 C13 C 0 1 N N S 13.523 7.288 69.036 2.031 -0.871 -0.549 C13 LIJ 7 LIJ C15 C15 C 0 1 Y N N 14.547 5.835 67.124 0.874 -1.160 -2.723 C15 LIJ 8 LIJ C17 C17 C 0 1 Y N N 14.956 3.949 65.458 -0.232 -2.979 -3.817 C17 LIJ 9 LIJ C20 C20 C 0 1 Y N N 15.542 5.208 68.021 -0.262 -0.385 -2.862 C20 LIJ 10 LIJ C21 C21 C 0 1 N N R 12.770 8.605 69.360 3.329 -0.404 0.114 C21 LIJ 11 LIJ C22 C22 C 0 1 N N N 12.538 8.763 70.835 4.498 -1.243 -0.404 C22 LIJ 12 LIJ C24 C24 C 0 1 N N N 11.667 10.328 72.560 6.800 -1.714 -0.224 C24 LIJ 13 LIJ C26 C26 C 0 1 Y N N 14.199 11.137 72.475 8.923 -0.405 -0.026 C26 LIJ 14 LIJ C28 C28 C 0 1 Y N N 15.853 10.552 74.290 10.466 -0.792 1.773 C28 LIJ 15 LIJ C1 C1 C 0 1 N N N 11.498 3.086 64.335 -5.020 2.713 -3.389 C1 LIJ 16 LIJ C2 C2 C 0 1 N N N 10.675 2.435 65.467 -4.695 2.968 -1.916 C2 LIJ 17 LIJ C3 C3 C 0 1 N N N 11.590 1.614 66.410 -3.243 3.434 -1.787 C3 LIJ 18 LIJ S8 S8 S 0 1 N N N 10.825 1.749 69.146 -2.984 2.341 0.707 S8 LIJ 19 LIJ O8B O8B O 0 1 N N N 9.475 2.201 69.366 -4.225 1.672 0.530 O8B LIJ 20 LIJ O8A O8A O 0 1 N N N 11.278 0.792 70.117 -2.554 2.688 2.016 O8A LIJ 21 LIJ C9 C9 C 0 1 N N N 11.936 3.231 69.172 -1.677 1.384 -0.109 C9 LIJ 22 LIJ C11 C11 C 0 1 N N N 12.885 5.204 70.349 -0.334 -0.697 0.009 C11 LIJ 23 LIJ O11 O11 O 0 1 N N N 13.812 5.215 71.197 -0.503 -1.787 -0.496 O11 LIJ 24 LIJ C14 C14 C 0 1 N N N 13.810 7.131 67.524 2.097 -0.590 -2.052 C14 LIJ 25 LIJ C16 C16 C 0 1 Y N N 14.264 5.185 65.834 0.891 -2.455 -3.205 C16 LIJ 26 LIJ C18 C18 C 0 1 Y N N 15.933 3.351 66.365 -1.369 -2.205 -3.955 C18 LIJ 27 LIJ C19 C19 C 0 1 Y N N 16.221 3.985 67.643 -1.384 -0.908 -3.478 C19 LIJ 28 LIJ O21 O21 O 0 1 N N N 13.530 9.720 68.997 3.555 0.972 -0.198 O21 LIJ 29 LIJ N23 N23 N 0 1 N N N 11.848 10.066 71.121 5.723 -0.877 0.319 N23 LIJ 30 LIJ C25 C25 C 0 1 Y N N 13.111 10.415 73.167 8.093 -1.387 0.478 C25 LIJ 31 LIJ C27 C27 C 0 1 Y N N 15.565 11.226 72.999 10.111 -0.101 0.624 C27 LIJ 32 LIJ O27 O27 O 0 1 N N N 16.470 11.940 72.218 10.927 0.868 0.132 O27 LIJ 33 LIJ C29 C29 C 0 1 Y N N 14.787 9.834 74.992 9.635 -1.777 2.270 C29 LIJ 34 LIJ C30 C30 C 0 1 Y N N 13.429 9.765 74.435 8.450 -2.075 1.624 C30 LIJ 35 LIJ C31 C31 C 0 1 N N N 17.783 12.371 72.679 12.055 0.940 1.006 C31 LIJ 36 LIJ N40 N40 N 0 1 N N N 12.127 3.124 71.511 -2.718 -0.755 0.456 N40 LIJ 37 LIJ C41 C41 C 0 1 N N N 11.169 2.687 72.426 -3.749 -0.581 1.307 C41 LIJ 38 LIJ O42 O42 O 0 1 N N N 9.999 3.088 72.405 -3.669 0.238 2.200 O42 LIJ 39 LIJ O43 O43 O 0 1 N N N 11.676 1.774 73.320 -4.869 -1.316 1.166 O43 LIJ 40 LIJ C44 C44 C 0 1 N N N 10.869 1.175 74.347 -5.980 -1.130 2.083 C44 LIJ 41 LIJ C45 C45 C 0 1 Y N N 11.677 0.207 75.197 -7.100 -2.066 1.711 C45 LIJ 42 LIJ C46 C46 C 0 1 Y N N 11.773 0.409 76.632 -8.075 -1.658 0.820 C46 LIJ 43 LIJ C47 C47 C 0 1 Y N N 12.539 -0.495 77.462 -9.101 -2.519 0.476 C47 LIJ 44 LIJ C48 C48 C 0 1 Y N N 13.228 -1.620 76.869 -9.156 -3.784 1.030 C48 LIJ 45 LIJ C49 C49 C 0 1 Y N N 13.139 -1.837 75.443 -8.185 -4.190 1.925 C49 LIJ 46 LIJ C50 C50 C 0 1 Y N N 12.372 -0.935 74.601 -7.157 -3.331 2.266 C50 LIJ 47 LIJ H41 1H4 H 0 1 N N N 11.590 -3.110 68.965 0.094 6.198 2.233 H41 LIJ 48 LIJ H42 2H4 H 0 1 N N N 13.386 -3.095 68.962 0.769 5.155 0.958 H42 LIJ 49 LIJ H43 3H4 H 0 1 N N N 12.488 -3.347 67.427 -0.102 6.645 0.521 H43 LIJ 50 LIJ H51 1H5 H 0 1 N N N 13.208 -1.084 67.355 -1.328 4.198 1.874 H51 LIJ 51 LIJ H52 2H5 H 0 1 N N N 12.705 -0.786 69.106 -2.198 5.688 1.437 H52 LIJ 52 LIJ H61 1H6 H 0 1 N N N 10.398 -0.989 68.425 -1.531 5.311 -0.959 H61 LIJ 53 LIJ H62 2H6 H 0 1 N N N 10.980 -1.071 66.606 -0.812 3.757 -0.475 H62 LIJ 54 LIJ H7 H7 H 0 1 N N N 9.772 0.913 67.171 -3.724 4.523 0.009 H7 LIJ 55 LIJ H10 H10 H 0 1 N N N 10.939 4.536 70.695 -1.313 0.222 1.668 H10 LIJ 56 LIJ HN12 HN12 H 0 0 N N N 11.925 5.962 68.790 1.033 0.722 0.438 HN12 LIJ 57 LIJ H13 H13 H 0 1 N N N 14.451 7.349 69.623 1.905 -1.941 -0.385 H13 LIJ 58 LIJ H17 H17 H 0 1 N N N 14.743 3.479 64.509 -0.221 -3.993 -4.190 H17 LIJ 59 LIJ H20 H20 H 0 1 N N N 15.766 5.669 68.972 -0.274 0.628 -2.489 H20 LIJ 60 LIJ H21 H21 H 0 1 N N N 11.823 8.546 68.804 3.247 -0.522 1.195 H21 LIJ 61 LIJ H221 1H22 H 0 0 N N N 13.509 8.752 71.352 4.285 -2.300 -0.246 H221 LIJ 62 LIJ H222 2H22 H 0 0 N N N 11.908 7.935 71.192 4.635 -1.056 -1.470 H222 LIJ 63 LIJ H241 1H24 H 0 0 N N N 11.076 9.535 73.042 6.558 -2.765 -0.068 H241 LIJ 64 LIJ H242 2H24 H 0 0 N N N 11.122 11.271 72.717 6.908 -1.521 -1.292 H242 LIJ 65 LIJ H26 H26 H 0 1 N N N 13.977 11.623 71.537 8.644 0.131 -0.922 H26 LIJ 66 LIJ H28 H28 H 0 1 N N N 16.847 10.591 74.711 11.392 -0.559 2.279 H28 LIJ 67 LIJ H11 1H1 H 0 1 N N N 12.335 2.426 64.065 -4.355 1.943 -3.780 H11 LIJ 68 LIJ H12 2H1 H 0 1 N N N 11.890 4.055 64.678 -6.054 2.381 -3.481 H12 LIJ 69 LIJ H13A 3H1 H 0 0 N N N 10.855 3.241 63.456 -4.883 3.634 -3.956 H13A LIJ 70 LIJ H21A 1H2 H 0 0 N N N 9.931 1.759 65.020 -4.832 2.047 -1.349 H21A LIJ 71 LIJ H22 2H2 H 0 1 N N N 10.177 3.225 66.048 -5.360 3.738 -1.525 H22 LIJ 72 LIJ H31 1H3 H 0 1 N N N 12.094 0.852 65.797 -3.080 4.296 -2.434 H31 LIJ 73 LIJ H32 2H3 H 0 1 N N N 12.299 2.305 66.889 -2.574 2.626 -2.082 H32 LIJ 74 LIJ H91 1H9 H 0 1 N N N 12.964 2.852 69.071 -1.952 1.206 -1.149 H91 LIJ 75 LIJ H92 2H9 H 0 1 N N N 11.626 3.896 68.353 -0.741 1.942 -0.072 H92 LIJ 76 LIJ H141 1H14 H 0 0 N N N 14.477 7.962 67.250 2.134 0.487 -2.218 H141 LIJ 77 LIJ H142 2H14 H 0 0 N N N 12.843 7.139 67.000 2.990 -1.053 -2.470 H142 LIJ 78 LIJ H16 H16 H 0 1 N N N 13.542 5.622 65.160 1.779 -3.060 -3.097 H16 LIJ 79 LIJ H18 H18 H 0 1 N N N 16.441 2.439 66.087 -2.246 -2.614 -4.436 H18 LIJ 80 LIJ H19 H19 H 0 1 N N N 16.944 3.542 68.312 -2.272 -0.303 -3.586 H19 LIJ 81 LIJ HO21 HO21 H 0 0 N N N 13.702 10.250 69.766 3.620 1.033 -1.161 HO21 LIJ 82 LIJ HN23 HN23 H 0 0 N N N 12.403 10.804 70.737 5.938 0.075 0.061 HN23 LIJ 83 LIJ H29 H29 H 0 1 N N N 15.002 9.348 75.932 9.911 -2.315 3.165 H29 LIJ 84 LIJ H30 H30 H 0 1 N N N 12.659 9.228 74.969 7.801 -2.845 2.014 H30 LIJ 85 LIJ H311 1H31 H 0 0 N N N 18.192 11.621 73.372 12.741 1.709 0.650 H311 LIJ 86 LIJ H312 2H31 H 0 0 N N N 17.691 13.337 73.196 11.720 1.191 2.013 H312 LIJ 87 LIJ H313 3H31 H 0 0 N N N 18.457 12.480 71.817 12.565 -0.023 1.022 H313 LIJ 88 LIJ HN40 HN40 H 0 0 N N N 13.051 2.752 71.600 -2.783 -1.409 -0.257 HN40 LIJ 89 LIJ H441 1H44 H 0 0 N N N 10.054 0.615 73.865 -5.651 -1.342 3.100 H441 LIJ 90 LIJ H442 2H44 H 0 0 N N N 10.473 1.970 74.995 -6.331 -0.100 2.022 H442 LIJ 91 LIJ H46 H46 H 0 1 N N N 11.265 1.247 77.086 -8.031 -0.670 0.387 H46 LIJ 92 LIJ H47 H47 H 0 1 N N N 12.597 -0.329 78.528 -9.860 -2.202 -0.224 H47 LIJ 93 LIJ H48 H48 H 0 1 N N N 13.804 -2.293 77.487 -9.959 -4.455 0.763 H48 LIJ 94 LIJ H49 H49 H 0 1 N N N 13.648 -2.679 74.998 -8.228 -5.179 2.358 H49 LIJ 95 LIJ H50 H50 H 0 1 N N N 12.315 -1.107 73.536 -6.397 -3.648 2.965 H50 LIJ 96 # 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 LIJ C4 C5 SING N N 1 LIJ C4 H41 SING N N 2 LIJ C4 H42 SING N N 3 LIJ C4 H43 SING N N 4 LIJ C5 C6 SING N N 5 LIJ C5 H51 SING N N 6 LIJ C5 H52 SING N N 7 LIJ C6 C7 SING N N 8 LIJ C6 H61 SING N N 9 LIJ C6 H62 SING N N 10 LIJ C7 C3 SING N N 11 LIJ C7 S8 SING N N 12 LIJ C7 H7 SING N N 13 LIJ C10 C9 SING N N 14 LIJ C10 C11 SING N N 15 LIJ C10 N40 SING N N 16 LIJ C10 H10 SING N N 17 LIJ N12 C13 SING N N 18 LIJ N12 C11 SING N N 19 LIJ N12 HN12 SING N N 20 LIJ C13 C21 SING N N 21 LIJ C13 C14 SING N N 22 LIJ C13 H13 SING N N 23 LIJ C15 C20 DOUB Y N 24 LIJ C15 C14 SING N N 25 LIJ C15 C16 SING Y N 26 LIJ C17 C16 DOUB Y N 27 LIJ C17 C18 SING Y N 28 LIJ C17 H17 SING N N 29 LIJ C20 C19 SING Y N 30 LIJ C20 H20 SING N N 31 LIJ C21 C22 SING N N 32 LIJ C21 O21 SING N N 33 LIJ C21 H21 SING N N 34 LIJ C22 N23 SING N N 35 LIJ C22 H221 SING N N 36 LIJ C22 H222 SING N N 37 LIJ C24 N23 SING N N 38 LIJ C24 C25 SING N N 39 LIJ C24 H241 SING N N 40 LIJ C24 H242 SING N N 41 LIJ C26 C25 SING Y N 42 LIJ C26 C27 DOUB Y N 43 LIJ C26 H26 SING N N 44 LIJ C28 C27 SING Y N 45 LIJ C28 C29 DOUB Y N 46 LIJ C28 H28 SING N N 47 LIJ C1 C2 SING N N 48 LIJ C1 H11 SING N N 49 LIJ C1 H12 SING N N 50 LIJ C1 H13A SING N N 51 LIJ C2 C3 SING N N 52 LIJ C2 H21A SING N N 53 LIJ C2 H22 SING N N 54 LIJ C3 H31 SING N N 55 LIJ C3 H32 SING N N 56 LIJ S8 O8B DOUB N N 57 LIJ S8 O8A DOUB N N 58 LIJ S8 C9 SING N N 59 LIJ C9 H91 SING N N 60 LIJ C9 H92 SING N N 61 LIJ C11 O11 DOUB N N 62 LIJ C14 H141 SING N N 63 LIJ C14 H142 SING N N 64 LIJ C16 H16 SING N N 65 LIJ C18 C19 DOUB Y N 66 LIJ C18 H18 SING N N 67 LIJ C19 H19 SING N N 68 LIJ O21 HO21 SING N N 69 LIJ N23 HN23 SING N N 70 LIJ C25 C30 DOUB Y N 71 LIJ C27 O27 SING N N 72 LIJ O27 C31 SING N N 73 LIJ C29 C30 SING Y N 74 LIJ C29 H29 SING N N 75 LIJ C30 H30 SING N N 76 LIJ C31 H311 SING N N 77 LIJ C31 H312 SING N N 78 LIJ C31 H313 SING N N 79 LIJ N40 C41 SING N N 80 LIJ N40 HN40 SING N N 81 LIJ C41 O42 DOUB N N 82 LIJ C41 O43 SING N N 83 LIJ O43 C44 SING N N 84 LIJ C44 C45 SING N N 85 LIJ C44 H441 SING N N 86 LIJ C44 H442 SING N N 87 LIJ C45 C46 SING Y N 88 LIJ C45 C50 DOUB Y N 89 LIJ C46 C47 DOUB Y N 90 LIJ C46 H46 SING N N 91 LIJ C47 C48 SING Y N 92 LIJ C47 H47 SING N N 93 LIJ C48 C49 DOUB Y N 94 LIJ C48 H48 SING N N 95 LIJ C49 C50 SING Y N 96 LIJ C49 H49 SING N N 97 LIJ C50 H50 SING N N 98 # 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 LIJ SMILES ACDLabs 10.04 "O=S(=O)(C(CCC)CCC)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3" LIJ SMILES_CANONICAL CACTVS 3.341 "CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3" LIJ SMILES CACTVS 3.341 "CCCC(CCC)[S](=O)(=O)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3" LIJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(CCC)S(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3" LIJ SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(CCC)S(=O)(=O)CC(C(=O)NC(Cc1ccccc1)C(CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3" LIJ InChI InChI 1.03 "InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33+,34+/m0/s1" LIJ InChIKey InChI 1.03 FJYALDRNDKNYKU-LBFZIJHGSA-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 LIJ "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl [(1S)-2-({(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)-2-oxo-1-{[(1-propylbutyl)sulfonyl]methyl}ethyl]carbamate" LIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-3-heptan-4-ylsulfonyl-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]amino]-1-oxo-propan-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 LIJ "Create component" 2006-07-10 RCSB LIJ "Modify descriptor" 2011-06-04 RCSB #