data_A83
# 
_chem_comp.id                                    A83 
_chem_comp.name                                  "TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H48 N6 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-17 
_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                        720.878 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A83 
_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        1ZPA 
_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 
A83 C    C    C 0 1 N N N -11.311 15.008 33.107 -3.080  -2.838 0.898  C    A83 1  
A83 O    O    O 0 1 N N N -11.910 16.056 32.928 -2.893  -3.691 1.743  O    A83 2  
A83 N    N    N 0 1 N N N -9.993  14.917 32.908 -2.032  -2.211 0.329  N    A83 3  
A83 C1   C1   C 0 1 N N N -9.146  15.935 32.287 -0.666  -2.558 0.730  C1   A83 4  
A83 C2   C2   C 0 1 Y N N -9.149  15.733 30.782 0.314   -1.719 -0.050 C2   A83 5  
A83 C3   C3   C 0 1 Y N N -10.011 16.339 29.900 0.878   -0.554 0.347  C3   A83 6  
A83 N1   N1   N 0 1 Y N N -9.679  15.911 28.651 1.685   -0.162 -0.666 N1   A83 7  
A83 N2   N2   N 0 1 Y N N -8.637  15.036 28.810 1.603   -1.035 -1.608 N2   A83 8  
A83 N3   N3   N 0 1 Y N N -8.321  14.925 30.056 0.798   -1.979 -1.270 N3   A83 9  
A83 C4   C4   C 0 1 N N S -10.253 16.194 27.326 2.507   1.050  -0.689 C4   A83 10 
A83 C5   C5   C 0 1 N N R -10.074 17.705 26.927 3.842   0.775  0.006  C5   A83 11 
A83 C6   C6   C 0 1 N N N -9.640  17.914 25.441 4.741   2.008  -0.108 C6   A83 12 
A83 N4   N4   N 0 1 N N N -8.472  17.130 25.116 6.066   1.698  0.433  N4   A83 13 
A83 C7   C7   C 0 1 N N N -7.161  17.647 25.438 6.322   1.837  1.868  C7   A83 14 
A83 C8   C8   C 0 1 N N N -6.277  16.730 26.324 6.718   3.282  2.179  C8   A83 15 
A83 C9   C9   C 0 1 N N N -4.843  16.555 25.779 5.528   4.205  1.909  C9   A83 16 
A83 C10  C10  C 0 1 N N N -6.308  17.102 27.830 7.127   3.394  3.649  C10  A83 17 
A83 S    S    S 0 1 N N N -8.628  15.726 24.107 7.276   1.191  -0.579 S    A83 18 
A83 O1   O1   O 0 1 N N N -9.952  15.169 24.252 6.856   1.545  -1.890 O1   A83 19 
A83 O2   O2   O 0 1 N N N -7.686  14.701 24.453 8.490   1.601  0.035  O2   A83 20 
A83 C11  C11  C 0 1 Y N N -8.407  16.139 22.436 7.291   -0.570 -0.541 C11  A83 21 
A83 C12  C12  C 0 1 Y N N -7.164  15.978 21.839 6.522   -1.287 -1.439 C12  A83 22 
A83 C13  C13  C 0 1 Y N N -6.981  16.312 20.488 6.532   -2.668 -1.411 C13  A83 23 
A83 C14  C14  C 0 1 Y N N -8.052  16.822 19.780 7.314   -3.336 -0.481 C14  A83 24 
A83 C15  C15  C 0 1 Y N N -9.306  16.963 20.369 8.081   -2.615 0.423  C15  A83 25 
A83 C16  C16  C 0 1 Y N N -9.481  16.619 21.698 8.072   -1.234 0.387  C16  A83 26 
A83 O3   O3   O 0 1 N N N -7.904  17.131 18.483 7.326   -4.695 -0.451 O3   A83 27 
A83 C17  C17  C 0 1 N N N -6.714  16.993 17.738 8.215   -5.077 0.600  C17  A83 28 
A83 C18  C18  C 0 1 N N N -11.716 15.653 27.328 1.775   2.177  0.044  C18  A83 29 
A83 O4   O4   O 0 1 N N N -11.245 18.474 27.127 3.610   0.480  1.385  O4   A83 30 
A83 C19  C19  C 0 1 Y N N -11.979 14.223 27.721 0.538   2.558  -0.730 C19  A83 31 
A83 C20  C20  C 0 1 Y N N -11.459 13.177 26.947 -0.687  2.018  -0.384 C20  A83 32 
A83 C21  C21  C 0 1 Y N N -11.697 11.854 27.291 -1.820  2.368  -1.093 C21  A83 33 
A83 C22  C22  C 0 1 Y N N -12.444 11.557 28.427 -1.730  3.257  -2.148 C22  A83 34 
A83 C23  C23  C 0 1 Y N N -12.961 12.587 29.206 -0.505  3.797  -2.493 C23  A83 35 
A83 C24  C24  C 0 1 Y N N -12.747 13.911 28.842 0.629   3.451  -1.781 C24  A83 36 
A83 C25  C25  C 0 1 Y N N -12.076 13.856 33.552 -4.459  -2.489 0.493  C25  A83 37 
A83 C26  C26  C 0 1 Y N N -13.458 13.967 33.705 -5.547  -3.137 1.080  C26  A83 38 
A83 C27  C27  C 0 1 Y N N -14.192 12.866 34.133 -6.831  -2.805 0.698  C27  A83 39 
A83 C28  C28  C 0 1 Y N N -13.556 11.665 34.407 -7.041  -1.834 -0.264 C28  A83 40 
A83 C29  C29  C 0 1 Y N N -12.175 11.558 34.254 -5.966  -1.188 -0.850 C29  A83 41 
A83 C30  C30  C 0 1 Y N N -11.441 12.655 33.810 -4.678  -1.506 -0.473 C30  A83 42 
A83 C31  C31  C 0 1 N N N -14.330 10.453 34.870 -8.446  -1.478 -0.676 C31  A83 43 
A83 N5   N5   N 0 1 N N N -15.613 10.858 35.465 -8.945  -0.395 0.175  N5   A83 44 
A83 C45  C45  C 0 1 N N N -16.727 10.130 35.207 -10.188 0.091  -0.011 C45  A83 45 
A83 O46  O46  O 0 1 N N N -17.398 9.717  36.132 -10.895 -0.369 -0.886 O46  A83 46 
A83 O47  O47  O 0 1 N N N -17.087 9.865  33.950 -10.646 1.086  0.772  O47  A83 47 
A83 C48  C48  C 0 1 N N N -16.516 10.260 32.706 -11.985 1.609  0.571  C48  A83 48 
A83 C49  C49  C 0 1 N N N -17.760 10.463 31.758 -13.006 0.487  0.764  C49  A83 49 
A83 C50  C50  C 0 1 N N N -15.749 11.593 32.865 -12.255 2.724  1.584  C50  A83 50 
A83 C51  C51  C 0 1 N N N -15.611 9.130  32.157 -12.106 2.170  -0.848 C51  A83 51 
A83 HN   HN   H 0 1 N N N -9.616  14.030 33.245 -2.181  -1.531 -0.346 HN   A83 52 
A83 H11  1H1  H 0 1 N N N -9.444  16.969 32.576 -0.484  -3.613 0.526  H11  A83 53 
A83 H12A 2H1  H 0 0 N N N -8.115  15.945 32.711 -0.540  -2.366 1.795  H12A A83 54 
A83 H3   H3   H 0 1 N N N -10.823 17.042 30.149 0.717   -0.041 1.283  H3   A83 55 
A83 H4   H4   H 0 1 N N N -9.707  15.664 26.510 2.689   1.347  -1.722 H4   A83 56 
A83 H5   H5   H 0 1 N N N -9.262  18.051 27.607 4.331   -0.076 -0.470 H5   A83 57 
A83 H61  1H6  H 0 1 N N N -10.479 17.706 24.737 4.301   2.831  0.456  H61  A83 58 
A83 H62  2H6  H 0 1 N N N -9.484  18.993 25.209 4.833   2.294  -1.156 H62  A83 59 
A83 H71  1H7  H 0 1 N N N -6.616  17.912 24.502 5.421   1.579  2.425  H71  A83 60 
A83 H72  2H7  H 0 1 N N N -7.253  18.654 25.906 7.133   1.168  2.159  H72  A83 61 
A83 H8   H8   H 0 1 N N N -6.752  15.723 26.258 7.555   3.573  1.545  H8   A83 62 
A83 H91  1H9  H 0 1 N N N -4.207  15.896 26.415 4.663   3.857  2.472  H91  A83 63 
A83 H92  2H9  H 0 1 N N N -4.861  16.190 24.725 5.779   5.220  2.217  H92  A83 64 
A83 H93  3H9  H 0 1 N N N -4.354  17.545 25.622 5.296   4.196  0.844  H93  A83 65 
A83 H101 1H10 H 0 0 N N N -5.672  16.443 28.466 7.974   2.736  3.841  H101 A83 66 
A83 H102 2H10 H 0 0 N N N -6.035  18.173 27.976 7.408   4.423  3.870  H102 A83 67 
A83 H103 3H10 H 0 0 N N N -7.356  17.123 28.208 6.289   3.102  4.282  H103 A83 68 
A83 H12  H12  H 0 1 N N N -6.324  15.585 22.436 5.913   -0.766 -2.163 H12  A83 69 
A83 H13  H13  H 0 1 N N N -6.007  16.175 19.988 5.931   -3.227 -2.113 H13  A83 70 
A83 H15  H15  H 0 1 N N N -10.158 17.346 19.784 8.691   -3.133 1.148  H15  A83 71 
A83 H16  H16  H 0 1 N N N -10.473 16.727 22.167 8.673   -0.672 1.087  H16  A83 72 
A83 H171 1H17 H 0 0 N N N -6.591  17.249 16.660 9.211   -4.686 0.395  H171 A83 73 
A83 H172 2H17 H 0 0 N N N -5.926  17.556 18.290 7.854   -4.673 1.546  H172 A83 74 
A83 H173 3H17 H 0 0 N N N -6.389  15.932 17.850 8.257   -6.165 0.663  H173 A83 75 
A83 H181 1H18 H 0 0 N N N -12.340 16.318 27.969 1.490   1.838  1.040  H181 A83 76 
A83 H182 2H18 H 0 0 N N N -12.162 15.833 26.322 2.431   3.042  0.128  H182 A83 77 
A83 HO4  HO4  H 0 1 N N N -11.136 19.386 26.886 3.178   1.256  1.767  HO4  A83 78 
A83 H20  H20  H 0 1 N N N -10.852 13.398 26.052 -0.758  1.324  0.440  H20  A83 79 
A83 H21  H21  H 0 1 N N N -11.293 11.041 26.663 -2.777  1.946  -0.823 H21  A83 80 
A83 H22  H22  H 0 1 N N N -12.626 10.506 28.709 -2.615  3.529  -2.702 H22  A83 81 
A83 H23  H23  H 0 1 N N N -13.541 12.353 30.114 -0.434  4.491  -3.317 H23  A83 82 
A83 H24  H24  H 0 1 N N N -13.189 14.719 29.447 1.586   3.873  -2.050 H24  A83 83 
A83 H26  H26  H 0 1 N N N -13.968 14.920 33.488 -5.384  -3.895 1.831  H26  A83 84 
A83 H27  H27  H 0 1 N N N -15.285 12.945 34.255 -7.674  -3.306 1.152  H27  A83 85 
A83 H29  H29  H 0 1 N N N -11.664 10.607 34.483 -6.137  -0.431 -1.601 H29  A83 86 
A83 H30  H30  H 0 1 N N N -10.351 12.572 33.661 -3.840  -1.001 -0.931 H30  A83 87 
A83 H311 1H31 H 0 0 N N N -14.469 9.711  34.049 -8.448  -1.152 -1.716 H311 A83 88 
A83 H312 2H31 H 0 0 N N N -13.731 9.819  35.565 -9.089  -2.351 -0.568 H312 A83 89 
A83 HN5  HN5  H 0 1 N N N -15.733 11.667 36.074 -8.380  -0.028 0.874  HN5  A83 90 
A83 H491 1H49 H 0 0 N N N -17.313 10.772 30.784 -12.920 0.088  1.775  H491 A83 91 
A83 H492 2H49 H 0 0 N N N -18.433 9.577  31.691 -14.012 0.880  0.614  H492 A83 92 
A83 H493 3H49 H 0 0 N N N -18.526 11.169 32.154 -12.814 -0.307 0.043  H493 A83 93 
A83 H501 1H50 H 0 0 N N N -15.302 11.902 31.891 -11.527 3.524  1.446  H501 A83 94 
A83 H502 2H50 H 0 0 N N N -16.392 12.393 33.299 -13.260 3.117  1.433  H502 A83 95 
A83 H503 3H50 H 0 0 N N N -14.984 11.538 33.674 -12.168 2.325  2.594  H503 A83 96 
A83 H511 1H51 H 0 0 N N N -15.164 9.439  31.183 -11.915 1.376  -1.570 H511 A83 97 
A83 H512 2H51 H 0 0 N N N -14.833 8.821  32.894 -13.112 2.563  -0.999 H512 A83 98 
A83 H513 3H51 H 0 0 N N N -16.154 8.159  32.078 -11.379 2.970  -0.986 H513 A83 99 
# 
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 
A83 C   O    DOUB N N 1   
A83 C   N    SING N N 2   
A83 C   C25  SING N N 3   
A83 N   C1   SING N N 4   
A83 N   HN   SING N N 5   
A83 C1  C2   SING N N 6   
A83 C1  H11  SING N N 7   
A83 C1  H12A SING N N 8   
A83 C2  C3   DOUB Y N 9   
A83 C2  N3   SING Y N 10  
A83 C3  N1   SING Y N 11  
A83 C3  H3   SING N N 12  
A83 N1  N2   SING Y N 13  
A83 N1  C4   SING N N 14  
A83 N2  N3   DOUB Y N 15  
A83 C4  C5   SING N N 16  
A83 C4  C18  SING N N 17  
A83 C4  H4   SING N N 18  
A83 C5  C6   SING N N 19  
A83 C5  O4   SING N N 20  
A83 C5  H5   SING N N 21  
A83 C6  N4   SING N N 22  
A83 C6  H61  SING N N 23  
A83 C6  H62  SING N N 24  
A83 N4  C7   SING N N 25  
A83 N4  S    SING N N 26  
A83 C7  C8   SING N N 27  
A83 C7  H71  SING N N 28  
A83 C7  H72  SING N N 29  
A83 C8  C9   SING N N 30  
A83 C8  C10  SING N N 31  
A83 C8  H8   SING N N 32  
A83 C9  H91  SING N N 33  
A83 C9  H92  SING N N 34  
A83 C9  H93  SING N N 35  
A83 C10 H101 SING N N 36  
A83 C10 H102 SING N N 37  
A83 C10 H103 SING N N 38  
A83 S   O1   DOUB N N 39  
A83 S   O2   DOUB N N 40  
A83 S   C11  SING N N 41  
A83 C11 C12  DOUB Y N 42  
A83 C11 C16  SING Y N 43  
A83 C12 C13  SING Y N 44  
A83 C12 H12  SING N N 45  
A83 C13 C14  DOUB Y N 46  
A83 C13 H13  SING N N 47  
A83 C14 C15  SING Y N 48  
A83 C14 O3   SING N N 49  
A83 C15 C16  DOUB Y N 50  
A83 C15 H15  SING N N 51  
A83 C16 H16  SING N N 52  
A83 O3  C17  SING N N 53  
A83 C17 H171 SING N N 54  
A83 C17 H172 SING N N 55  
A83 C17 H173 SING N N 56  
A83 C18 C19  SING N N 57  
A83 C18 H181 SING N N 58  
A83 C18 H182 SING N N 59  
A83 O4  HO4  SING N N 60  
A83 C19 C20  DOUB Y N 61  
A83 C19 C24  SING Y N 62  
A83 C20 C21  SING Y N 63  
A83 C20 H20  SING N N 64  
A83 C21 C22  DOUB Y N 65  
A83 C21 H21  SING N N 66  
A83 C22 C23  SING Y N 67  
A83 C22 H22  SING N N 68  
A83 C23 C24  DOUB Y N 69  
A83 C23 H23  SING N N 70  
A83 C24 H24  SING N N 71  
A83 C25 C26  DOUB Y N 72  
A83 C25 C30  SING Y N 73  
A83 C26 C27  SING Y N 74  
A83 C26 H26  SING N N 75  
A83 C27 C28  DOUB Y N 76  
A83 C27 H27  SING N N 77  
A83 C28 C29  SING Y N 78  
A83 C28 C31  SING N N 79  
A83 C29 C30  DOUB Y N 80  
A83 C29 H29  SING N N 81  
A83 C30 H30  SING N N 82  
A83 C31 N5   SING N N 83  
A83 C31 H311 SING N N 84  
A83 C31 H312 SING N N 85  
A83 N5  C45  SING N N 86  
A83 N5  HN5  SING N N 87  
A83 C45 O46  DOUB N N 88  
A83 C45 O47  SING N N 89  
A83 O47 C48  SING N N 90  
A83 C48 C49  SING N N 91  
A83 C48 C50  SING N N 92  
A83 C48 C51  SING N N 93  
A83 C49 H491 SING N N 94  
A83 C49 H492 SING N N 95  
A83 C49 H493 SING N N 96  
A83 C50 H501 SING N N 97  
A83 C50 H502 SING N N 98  
A83 C50 H503 SING N N 99  
A83 C51 H511 SING N N 100 
A83 C51 H512 SING N N 101 
A83 C51 H513 SING N N 102 
# 
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 
A83 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)Cc4ccccc4 
A83 InChI            InChI                1.02b 
;InChI=1/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1/f/h38-39H
;
A83 InChIKey         InChI                1.02b XWYIBXKLXLXYMK-UMUCQUHYDU 
A83 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3 
A83 SMILES           CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3 
A83 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC 
A83 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC 
# 
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 
A83 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl {4-[({1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate"          
A83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[[4-[[1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methylcarbamoyl]phenyl]methyl]carbamate" 
# 
