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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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/f/h38-39H
;
LIJ InChIKey         InChI                1.02b FJYALDRNDKNYKU-QSDAMPLTDA 
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 
# 
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" 
# 
