data_BAY
# 
_chem_comp.id                                    BAY 
_chem_comp.name                                  
N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C64 H82 N4 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        1131.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAY 
_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        1VIK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BAY C1   C1   C 0 1 N N N 4.572  29.419 7.558  4.954  1.311  -10.600 C1   BAY 1   
BAY C2   C2   C 0 1 N N N 3.322  28.655 5.729  4.339  1.866  -8.243  C2   BAY 2   
BAY C3   C3   C 0 1 N N N 2.650  28.042 7.901  5.228  -0.400 -8.801  C3   BAY 3   
BAY C4   C4   C 0 1 N N N 3.859  28.214 7.049  4.365  0.760  -9.300  C4   BAY 4   
BAY S5   S5   S 0 1 N N N 4.713  26.644 6.783  2.676  0.171  -9.602  S5   BAY 5   
BAY O6   O6   O 0 1 N N N 5.677  26.840 7.809  2.726  -0.946 -10.477 O6   BAY 6   
BAY O7   O7   O 0 1 N N N 4.000  25.535 6.748  1.852  1.281  -9.929  O7   BAY 7   
BAY C8   C8   C 0 1 N N N 5.771  27.211 5.411  2.259  -0.402 -7.933  C8   BAY 8   
BAY C9   C9   C 0 1 N N S 6.744  26.281 4.703  0.775  -0.769 -7.876  C9   BAY 9   
BAY C10  C10  C 0 1 N N N 6.869  26.858 3.247  0.516  -1.989 -8.761  C10  BAY 10  
BAY C11  C11  C 0 1 Y N N 5.803  26.127 2.369  -0.569 -1.668 -9.755  C11  BAY 11  
BAY C12  C12  C 0 1 Y N N 4.715  25.535 3.041  -0.252 -1.125 -10.962 C12  BAY 12  
BAY C13  C13  C 0 1 Y N N 3.739  24.873 2.278  -1.242 -0.821 -11.894 C13  BAY 13  
BAY C14  C14  C 0 1 Y N N 3.871  24.817 0.871  -2.555 -1.059 -11.624 C14  BAY 14  
BAY C15  C15  C 0 1 Y N N 4.958  25.409 0.209  -2.921 -1.619 -10.389 C15  BAY 15  
BAY C16  C16  C 0 1 Y N N 5.084  25.345 -1.202 -4.266 -1.879 -10.074 C16  BAY 16  
BAY C17  C17  C 0 1 Y N N 6.191  25.949 -1.865 -4.582 -2.422 -8.867  C17  BAY 17  
BAY C18  C18  C 0 1 Y N N 7.171  26.618 -1.117 -3.592 -2.726 -7.935  C18  BAY 18  
BAY C19  C19  C 0 1 Y N N 7.068  26.695 0.308  -2.279 -2.488 -8.205  C19  BAY 19  
BAY C20  C20  C 0 1 Y N N 5.959  26.088 0.967  -1.913 -1.933 -9.443  C20  BAY 20  
BAY C21  C21  C 0 1 N N N 8.154  26.389 5.333  0.391  -1.088 -6.454  C21  BAY 21  
BAY O22  O22  O 0 1 N N N 8.807  27.434 5.242  -0.045 -2.185 -6.176  O22  BAY 22  
BAY N23  N23  N 0 1 N N N 8.625  25.316 5.964  0.534  -0.156 -5.491  N23  BAY 23  
BAY C24  C24  C 0 1 N N S 9.949  25.348 6.570  0.161  -0.467 -4.109  C24  BAY 24  
BAY C25  C25  C 0 1 N N N 10.024 25.455 8.094  1.371  -1.045 -3.372  C25  BAY 25  
BAY C26  C26  C 0 1 N N N 9.163  26.476 8.835  2.412  0.055  -3.160  C26  BAY 26  
BAY C27  C27  C 0 1 N N N 11.502 25.556 8.531  0.926  -1.595 -2.015  C27  BAY 27  
BAY C28  C28  C 0 1 N N N 10.714 24.125 6.007  -0.295 0.790  -3.417  C28  BAY 28  
BAY O29  O29  O 0 1 N N N 10.865 23.074 6.623  -0.066 1.873  -3.913  O29  BAY 29  
BAY N30  N30  N 0 1 N N N 11.202 24.304 4.768  -0.957 0.713  -2.245  N30  BAY 30  
BAY C31  C31  C 0 1 N N S 11.973 23.154 4.124  -1.531 1.920  -1.647  C31  BAY 31  
BAY C32  C32  C 0 1 N N N 11.334 22.810 2.780  -3.045 1.930  -1.871  C32  BAY 32  
BAY C33  C33  C 0 1 Y N N 10.085 21.970 2.821  -3.334 1.916  -3.350  C33  BAY 33  
BAY C34  C34  C 0 1 Y N N 10.136 20.584 2.644  -3.476 0.712  -4.015  C34  BAY 34  
BAY C35  C35  C 0 1 Y N N 8.920  19.819 2.695  -3.742 0.699  -5.371  C35  BAY 35  
BAY C36  C36  C 0 1 Y N N 7.682  20.467 2.920  -3.865 1.889  -6.063  C36  BAY 36  
BAY C37  C37  C 0 1 Y N N 7.639  21.870 3.098  -3.724 3.093  -5.398  C37  BAY 37  
BAY C38  C38  C 0 1 Y N N 8.827  22.611 3.050  -3.463 3.106  -4.041  C38  BAY 38  
BAY C39  C39  C 0 1 N N R 13.374 23.754 3.712  -1.238 1.935  -0.146  C39  BAY 39  
BAY O40  O40  O 0 1 N N N 13.026 24.882 2.858  -1.683 0.710  0.438   O40  BAY 40  
BAY C41  C41  C 0 1 N N R 14.359 24.102 4.865  0.267  2.089  0.077   C41  BAY 41  
BAY O42  O42  O 0 1 N N N 15.558 24.713 4.423  0.949  0.964  -0.481  O42  BAY 42  
BAY C43  C43  C 0 1 N N S 14.736 23.095 5.973  0.555  2.166  1.578   C43  BAY 43  
BAY C44  C44  C 0 1 N N N 15.421 23.736 7.213  2.042  2.450  1.798   C44  BAY 44  
BAY C45  C45  C 0 1 Y N N 15.769 22.760 8.319  2.325  2.526  3.277   C45  BAY 45  
BAY C46  C46  C 0 1 Y N N 14.875 22.363 9.329  2.677  1.385  3.972   C46  BAY 46  
BAY C47  C47  C 0 1 Y N N 15.300 21.431 10.324 2.936  1.454  5.328   C47  BAY 47  
BAY C48  C48  C 0 1 Y N N 16.609 20.922 10.279 2.844  2.665  5.988   C48  BAY 48  
BAY C49  C49  C 0 1 Y N N 17.509 21.322 9.268  2.493  3.807  5.293   C49  BAY 49  
BAY C50  C50  C 0 1 Y N N 17.080 22.247 8.280  2.238  3.738  3.936   C50  BAY 50  
BAY N51  N51  N 0 1 N N N 15.625 22.059 5.413  0.202  0.891  2.208   N51  BAY 51  
BAY C52  C52  C 0 1 N N N 15.216 20.813 5.134  -0.332 0.877  3.445   C52  BAY 52  
BAY O53  O53  O 0 1 N N N 14.098 20.285 5.268  -0.647 1.918  3.982   O53  BAY 53  
BAY C54  C54  C 0 1 N N S 16.303 19.888 4.555  -0.537 -0.432 4.162   C54  BAY 54  
BAY C55  C55  C 0 1 N N N 15.607 18.816 3.644  -1.802 -1.110 3.632   C55  BAY 55  
BAY C56  C56  C 0 1 N N N 14.689 19.499 2.641  -2.972 -0.126 3.692   C56  BAY 56  
BAY C57  C57  C 0 1 N N N 16.483 17.757 2.992  -1.578 -1.548 2.183   C57  BAY 57  
BAY N58  N58  N 0 1 N N N 16.944 19.184 5.711  -0.681 -0.185 5.599   N58  BAY 58  
BAY C59  C59  C 0 1 N N N 18.298 19.012 5.693  -0.281 -1.118 6.486   C59  BAY 59  
BAY O60  O60  O 0 1 N N N 19.017 19.426 4.770  0.197  -2.161 6.095   O60  BAY 60  
BAY C61  C61  C 0 1 N N S 18.846 18.292 6.906  -0.429 -0.864 7.964   C61  BAY 61  
BAY C62  C62  C 0 1 N N N 19.442 19.416 7.788  0.096  -2.071 8.744   C62  BAY 62  
BAY C63  C63  C 0 1 Y N N 19.760 18.900 9.178  1.350  -1.683 9.485   C63  BAY 63  
BAY C64  C64  C 0 1 Y N N 21.033 19.181 9.749  1.270  -1.178 10.746  C64  BAY 64  
BAY C65  C65  C 0 1 Y N N 21.324 18.703 11.045 2.418  -0.814 11.447  C65  BAY 65  
BAY C66  C66  C 0 1 Y N N 20.380 17.959 11.765 3.653  -0.952 10.890  C66  BAY 66  
BAY C67  C67  C 0 1 Y N N 19.127 17.673 11.218 3.775  -1.471 9.590   C67  BAY 67  
BAY C68  C68  C 0 1 Y N N 18.188 16.922 11.965 5.032  -1.628 8.981   C68  BAY 68  
BAY C69  C69  C 0 1 Y N N 16.927 16.651 11.383 5.111  -2.133 7.720   C69  BAY 69  
BAY C70  C70  C 0 1 Y N N 16.606 17.119 10.091 3.963  -2.497 7.019   C70  BAY 70  
BAY C71  C71  C 0 1 Y N N 17.550 17.878 9.335  2.728  -2.358 7.576   C71  BAY 71  
BAY C72  C72  C 0 1 Y N N 18.817 18.155 9.903  2.607  -1.846 8.879   C72  BAY 72  
BAY C73  C73  C 0 1 N N N 20.042 17.328 6.647  -1.906 -0.645 8.299   C73  BAY 73  
BAY S74  S74  S 0 1 N N N 19.451 15.799 5.843  -2.064 -0.141 10.035  S74  BAY 74  
BAY O75  O75  O 0 1 N N N 17.990 15.281 6.377  -1.798 -1.262 10.867  O75  BAY 75  
BAY O76  O76  O 0 1 N N N 19.263 15.715 4.290  -1.343 1.066  10.233  O76  BAY 76  
BAY C77  C77  C 0 1 N N N 20.651 14.603 6.396  -3.842 0.217  10.078  C77  BAY 77  
BAY C78  C78  C 0 1 N N N 22.062 15.072 6.575  -4.235 0.676  11.484  C78  BAY 78  
BAY C79  C79  C 0 1 N N N 20.648 14.037 7.883  -4.163 1.323  9.071   C79  BAY 79  
BAY C80  C80  C 0 1 N N N 20.382 13.120 5.936  -4.626 -1.045 9.716   C80  BAY 80  
BAY H11  1H1  H 0 1 N N N 4.973  29.089 8.544  4.339  2.138  -10.956 H11  BAY 81  
BAY H12A 2H1  H 0 0 N N N 5.340  29.828 6.861  5.969  1.664  -10.419 H12A BAY 82  
BAY H13A 3H1  H 0 0 N N N 3.946  30.341 7.599  4.973  0.523  -11.353 H13A BAY 83  
BAY H21  1H2  H 0 1 N N N 2.788  27.753 5.348  3.724  2.693  -8.599  H21  BAY 84  
BAY H22  2H2  H 0 1 N N N 2.696  29.577 5.770  3.919  1.473  -7.317  H22  BAY 85  
BAY H23  3H2  H 0 1 N N N 4.090  29.064 5.032  5.354  2.220  -8.062  H23  BAY 86  
BAY H31A 1H3  H 0 0 N N N 2.116  27.140 7.520  5.247  -1.188 -9.554  H31A BAY 87  
BAY H32  2H3  H 0 1 N N N 2.882  27.988 8.990  6.243  -0.047 -8.620  H32  BAY 88  
BAY H33  3H3  H 0 1 N N N 2.005  28.951 7.940  4.809  -0.793 -7.875  H33  BAY 89  
BAY H81  1H8  H 0 1 N N N 5.108  27.662 4.636  2.466  0.389  -7.214  H81  BAY 90  
BAY H82  2H8  H 0 1 N N N 6.347  28.095 5.770  2.860  -1.279 -7.690  H82  BAY 91  
BAY H9   H9   H 0 1 N N N 6.390  25.224 4.757  0.179  0.071  -8.232  H9   BAY 92  
BAY H101 1H10 H 0 0 N N N 6.780  27.968 3.207  1.430  -2.252 -9.293  H101 BAY 93  
BAY H102 2H10 H 0 0 N N N 7.901  26.782 2.834  0.203  -2.829 -8.140  H102 BAY 94  
BAY H12  H12  H 0 1 N N N 4.629  25.588 4.139  0.781  -0.926 -11.201 H12  BAY 95  
BAY H13  H13  H 0 1 N N N 2.876  24.401 2.779  -0.964 -0.389 -12.844 H13  BAY 96  
BAY H14  H14  H 0 1 N N N 3.104  24.296 0.272  -3.312 -0.818 -12.356 H14  BAY 97  
BAY H16  H16  H 0 1 N N N 4.312  24.819 -1.790 -5.044 -1.648 -10.787 H16  BAY 98  
BAY H17  H17  H 0 1 N N N 6.289  25.898 -2.962 -5.617 -2.620 -8.628  H17  BAY 99  
BAY H18  H18  H 0 1 N N N 8.019  27.081 -1.647 -3.870 -3.156 -6.984  H18  BAY 100 
BAY H19  H19  H 0 1 N N N 7.839  27.219 0.895  -1.522 -2.727 -7.472  H19  BAY 101 
BAY HN2  HN2  H 0 1 N N N 8.001  24.508 5.982  0.884  0.720  -5.713  HN2  BAY 102 
BAY H24  H24  H 0 1 N N N 10.426 26.315 6.287  -0.648 -1.197 -4.107  H24  BAY 103 
BAY H25  H25  H 0 1 N N N 9.533  24.508 8.419  1.807  -1.849 -3.964  H25  BAY 104 
BAY H261 1H26 H 0 0 N N N 9.217  26.554 9.945  3.274  -0.356 -2.635  H261 BAY 105 
BAY H262 2H26 H 0 0 N N N 9.361  27.483 8.401  2.729  0.446  -4.127  H262 BAY 106 
BAY H263 3H26 H 0 0 N N N 8.098  26.313 8.545  1.976  0.859  -2.567  H263 BAY 107 
BAY H271 1H27 H 0 0 N N N 11.556 25.634 9.641  0.610  -0.771 -1.375  H271 BAY 108 
BAY H272 2H27 H 0 0 N N N 12.116 24.713 8.137  0.094  -2.284 -2.157  H272 BAY 109 
BAY H273 3H27 H 0 0 N N N 12.035 26.393 8.023  1.758  -2.121 -1.546  H273 BAY 110 
BAY HN3  HN3  H 0 1 N N N 11.007 25.217 4.358  -1.054 -0.142 -1.799  HN3  BAY 111 
BAY H31  H31  H 0 1 N N N 12.007 22.280 4.816  -1.090 2.802  -2.112  H31  BAY 112 
BAY H321 1H32 H 0 0 N N N 11.136 23.747 2.209  -3.487 1.049  -1.406  H321 BAY 113 
BAY H322 2H32 H 0 0 N N N 12.089 22.324 2.119  -3.472 2.829  -1.426  H322 BAY 114 
BAY H34  H34  H 0 1 N N N 11.113 20.104 2.468  -3.380 -0.217 -3.474  H34  BAY 115 
BAY H35  H35  H 0 1 N N N 8.937  18.724 2.560  -3.852 -0.241 -5.891  H35  BAY 116 
BAY H36  H36  H 0 1 N N N 6.750  19.878 2.956  -4.072 1.879  -7.123  H36  BAY 117 
BAY H37  H37  H 0 1 N N N 6.680  22.385 3.274  -3.820 4.023  -5.939  H37  BAY 118 
BAY H38  H38  H 0 1 N N N 8.771  23.703 3.193  -3.352 4.047  -3.521  H38  BAY 119 
BAY H39  H39  H 0 1 N N N 13.989 22.982 3.192  -1.761 2.771  0.318   H39  BAY 120 
BAY HO4  HO4  H 0 1 N N N 13.869 25.243 2.610  -1.170 0.001  0.027   HO4  BAY 121 
BAY H41  H41  H 0 1 N N N 13.651 24.789 5.384  0.615  3.002  -0.406  H41  BAY 122 
BAY HO2  HO2  H 0 1 N N N 16.159 24.925 5.127  0.613  0.180  -0.026  HO2  BAY 123 
BAY H43  H43  H 0 1 N N N 13.775 22.659 6.333  -0.037 2.966  2.021   H43  BAY 124 
BAY H441 1H44 H 0 0 N N N 16.326 24.307 6.902  2.634  1.650  1.356   H441 BAY 125 
BAY H442 2H44 H 0 0 N N N 14.795 24.567 7.613  2.304  3.398  1.329   H442 BAY 126 
BAY H46  H46  H 0 1 N N N 13.852 22.777 9.340  2.749  0.438  3.457   H46  BAY 127 
BAY H47  H47  H 0 1 N N N 14.617 21.104 11.126 3.211  0.562  5.872   H47  BAY 128 
BAY H48  H48  H 0 1 N N N 16.934 20.199 11.046 3.047  2.719  7.048   H48  BAY 129 
BAY H49  H49  H 0 1 N N N 18.534 20.916 9.250  2.421  4.753  5.808   H49  BAY 130 
BAY H50  H50  H 0 1 N N N 17.767 22.568 7.479  1.963  4.630  3.392   H50  BAY 131 
BAY HN5  HN5  H 0 1 N N N 16.609 22.218 5.199  0.354  0.058  1.736   HN5  BAY 132 
BAY H54  H54  H 0 1 N N N 17.053 20.463 3.964  0.321  -1.080 3.989   H54  BAY 133 
BAY H55  H55  H 0 1 N N N 15.018 18.199 4.362  -2.030 -1.983 4.244   H55  BAY 134 
BAY H561 1H56 H 0 0 N N N 14.194 18.737 1.993  -3.873 -0.609 3.315   H561 BAY 135 
BAY H562 2H56 H 0 0 N N N 13.948 20.166 3.140  -3.132 0.185  4.724   H562 BAY 136 
BAY H563 3H56 H 0 0 N N N 15.226 20.270 2.041  -2.744 0.746  3.080   H563 BAY 137 
BAY H571 1H57 H 0 0 N N N 15.988 16.995 2.344  -1.318 -0.679 1.578   H571 BAY 138 
BAY H572 2H57 H 0 0 N N N 17.293 18.258 2.412  -0.766 -2.273 2.145   H572 BAY 139 
BAY H573 3H57 H 0 0 N N N 17.076 17.237 3.780  -2.490 -2.002 1.795   H573 BAY 140 
BAY HN8  HN8  H 0 1 N N N 16.450 18.815 6.524  -1.064 0.648  5.912   HN8  BAY 141 
BAY H61  H61  H 0 1 N N N 18.014 17.678 7.324  0.141  0.022  8.239   H61  BAY 142 
BAY H621 1H62 H 0 0 N N N 20.332 19.887 7.309  -0.659 -2.400 9.457   H621 BAY 143 
BAY H622 2H62 H 0 0 N N N 18.776 20.309 7.822  0.320  -2.882 8.051   H622 BAY 144 
BAY H64  H64  H 0 1 N N N 21.786 19.763 9.192  0.303  -1.057 11.211  H64  BAY 145 
BAY H65  H65  H 0 1 N N N 22.305 18.914 11.502 2.328  -0.415 12.446  H65  BAY 146 
BAY H66  H66  H 0 1 N N N 20.626 17.593 12.776 4.534  -0.666 11.445  H66  BAY 147 
BAY H68  H68  H 0 1 N N N 18.433 16.556 12.976 5.930  -1.350 9.512   H68  BAY 148 
BAY H69  H69  H 0 1 N N N 16.181 16.064 11.946 6.078  -2.253 7.255   H69  BAY 149 
BAY H70  H70  H 0 1 N N N 15.612 16.890 9.670  4.053  -2.895 6.019   H70  BAY 150 
BAY H71  H71  H 0 1 N N N 17.303 18.245 8.324  1.847  -2.644 7.021   H71  BAY 151 
BAY H731 1H73 H 0 0 N N N 20.855 17.819 6.063  -2.312 0.135  7.656   H731 BAY 152 
BAY H732 2H73 H 0 0 N N N 20.615 17.114 7.578  -2.456 -1.571 8.137   H732 BAY 153 
BAY H781 1H78 H 0 0 N N N 22.812 14.323 6.921  -5.303 0.891  11.510  H781 BAY 154 
BAY H782 2H78 H 0 0 N N N 22.417 15.540 5.628  -4.006 -0.112 12.201  H782 BAY 155 
BAY H783 3H78 H 0 0 N N N 22.074 15.951 7.260  -3.676 1.575  11.742  H783 BAY 156 
BAY H791 1H79 H 0 0 N N N 21.398 13.288 8.229  -3.605 2.223  9.329   H791 BAY 157 
BAY H792 2H79 H 0 0 N N N 20.688 14.907 8.579  -3.883 0.996  8.070   H792 BAY 158 
BAY H793 3H79 H 0 0 N N N 19.633 13.621 8.087  -5.231 1.539  9.098   H793 BAY 159 
BAY H801 1H80 H 0 0 N N N 21.132 12.371 6.282  -4.397 -1.834 10.433  H801 BAY 160 
BAY H802 2H80 H 0 0 N N N 19.357 12.803 6.240  -5.694 -0.830 9.742   H802 BAY 161 
BAY H803 3H80 H 0 0 N N N 20.279 13.075 4.826  -4.346 -1.372 8.715   H803 BAY 162 
# 
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 
BAY C1  C4   SING N N 1   
BAY C1  H11  SING N N 2   
BAY C1  H12A SING N N 3   
BAY C1  H13A SING N N 4   
BAY C2  C4   SING N N 5   
BAY C2  H21  SING N N 6   
BAY C2  H22  SING N N 7   
BAY C2  H23  SING N N 8   
BAY C3  C4   SING N N 9   
BAY C3  H31A SING N N 10  
BAY C3  H32  SING N N 11  
BAY C3  H33  SING N N 12  
BAY C4  S5   SING N N 13  
BAY S5  O6   DOUB N N 14  
BAY S5  O7   DOUB N N 15  
BAY S5  C8   SING N N 16  
BAY C8  C9   SING N N 17  
BAY C8  H81  SING N N 18  
BAY C8  H82  SING N N 19  
BAY C9  C10  SING N N 20  
BAY C9  C21  SING N N 21  
BAY C9  H9   SING N N 22  
BAY C10 C11  SING N N 23  
BAY C10 H101 SING N N 24  
BAY C10 H102 SING N N 25  
BAY C11 C12  DOUB Y N 26  
BAY C11 C20  SING Y N 27  
BAY C12 C13  SING Y N 28  
BAY C12 H12  SING N N 29  
BAY C13 C14  DOUB Y N 30  
BAY C13 H13  SING N N 31  
BAY C14 C15  SING Y N 32  
BAY C14 H14  SING N N 33  
BAY C15 C16  DOUB Y N 34  
BAY C15 C20  SING Y N 35  
BAY C16 C17  SING Y N 36  
BAY C16 H16  SING N N 37  
BAY C17 C18  DOUB Y N 38  
BAY C17 H17  SING N N 39  
BAY C18 C19  SING Y N 40  
BAY C18 H18  SING N N 41  
BAY C19 C20  DOUB Y N 42  
BAY C19 H19  SING N N 43  
BAY C21 O22  DOUB N N 44  
BAY C21 N23  SING N N 45  
BAY N23 C24  SING N N 46  
BAY N23 HN2  SING N N 47  
BAY C24 C25  SING N N 48  
BAY C24 C28  SING N N 49  
BAY C24 H24  SING N N 50  
BAY C25 C26  SING N N 51  
BAY C25 C27  SING N N 52  
BAY C25 H25  SING N N 53  
BAY C26 H261 SING N N 54  
BAY C26 H262 SING N N 55  
BAY C26 H263 SING N N 56  
BAY C27 H271 SING N N 57  
BAY C27 H272 SING N N 58  
BAY C27 H273 SING N N 59  
BAY C28 O29  DOUB N N 60  
BAY C28 N30  SING N N 61  
BAY N30 C31  SING N N 62  
BAY N30 HN3  SING N N 63  
BAY C31 C32  SING N N 64  
BAY C31 C39  SING N N 65  
BAY C31 H31  SING N N 66  
BAY C32 C33  SING N N 67  
BAY C32 H321 SING N N 68  
BAY C32 H322 SING N N 69  
BAY C33 C34  DOUB Y N 70  
BAY C33 C38  SING Y N 71  
BAY C34 C35  SING Y N 72  
BAY C34 H34  SING N N 73  
BAY C35 C36  DOUB Y N 74  
BAY C35 H35  SING N N 75  
BAY C36 C37  SING Y N 76  
BAY C36 H36  SING N N 77  
BAY C37 C38  DOUB Y N 78  
BAY C37 H37  SING N N 79  
BAY C38 H38  SING N N 80  
BAY C39 O40  SING N N 81  
BAY C39 C41  SING N N 82  
BAY C39 H39  SING N N 83  
BAY O40 HO4  SING N N 84  
BAY C41 O42  SING N N 85  
BAY C41 C43  SING N N 86  
BAY C41 H41  SING N N 87  
BAY O42 HO2  SING N N 88  
BAY C43 C44  SING N N 89  
BAY C43 N51  SING N N 90  
BAY C43 H43  SING N N 91  
BAY C44 C45  SING N N 92  
BAY C44 H441 SING N N 93  
BAY C44 H442 SING N N 94  
BAY C45 C46  DOUB Y N 95  
BAY C45 C50  SING Y N 96  
BAY C46 C47  SING Y N 97  
BAY C46 H46  SING N N 98  
BAY C47 C48  DOUB Y N 99  
BAY C47 H47  SING N N 100 
BAY C48 C49  SING Y N 101 
BAY C48 H48  SING N N 102 
BAY C49 C50  DOUB Y N 103 
BAY C49 H49  SING N N 104 
BAY C50 H50  SING N N 105 
BAY N51 C52  SING N N 106 
BAY N51 HN5  SING N N 107 
BAY C52 O53  DOUB N N 108 
BAY C52 C54  SING N N 109 
BAY C54 C55  SING N N 110 
BAY C54 N58  SING N N 111 
BAY C54 H54  SING N N 112 
BAY C55 C56  SING N N 113 
BAY C55 C57  SING N N 114 
BAY C55 H55  SING N N 115 
BAY C56 H561 SING N N 116 
BAY C56 H562 SING N N 117 
BAY C56 H563 SING N N 118 
BAY C57 H571 SING N N 119 
BAY C57 H572 SING N N 120 
BAY C57 H573 SING N N 121 
BAY N58 C59  SING N N 122 
BAY N58 HN8  SING N N 123 
BAY C59 O60  DOUB N N 124 
BAY C59 C61  SING N N 125 
BAY C61 C62  SING N N 126 
BAY C61 C73  SING N N 127 
BAY C61 H61  SING N N 128 
BAY C62 C63  SING N N 129 
BAY C62 H621 SING N N 130 
BAY C62 H622 SING N N 131 
BAY C63 C64  DOUB Y N 132 
BAY C63 C72  SING Y N 133 
BAY C64 C65  SING Y N 134 
BAY C64 H64  SING N N 135 
BAY C65 C66  DOUB Y N 136 
BAY C65 H65  SING N N 137 
BAY C66 C67  SING Y N 138 
BAY C66 H66  SING N N 139 
BAY C67 C68  DOUB Y N 140 
BAY C67 C72  SING Y N 141 
BAY C68 C69  SING Y N 142 
BAY C68 H68  SING N N 143 
BAY C69 C70  DOUB Y N 144 
BAY C69 H69  SING N N 145 
BAY C70 C71  SING Y N 146 
BAY C70 H70  SING N N 147 
BAY C71 C72  DOUB Y N 148 
BAY C71 H71  SING N N 149 
BAY C73 S74  SING N N 150 
BAY C73 H731 SING N N 151 
BAY C73 H732 SING N N 152 
BAY S74 O75  DOUB N N 153 
BAY S74 O76  DOUB N N 154 
BAY S74 C77  SING N N 155 
BAY C77 C78  SING N N 156 
BAY C77 C79  SING N N 157 
BAY C77 C80  SING N N 158 
BAY C78 H781 SING N N 159 
BAY C78 H782 SING N N 160 
BAY C78 H783 SING N N 161 
BAY C79 H791 SING N N 162 
BAY C79 H792 SING N N 163 
BAY C79 H793 SING N N 164 
BAY C80 H801 SING N N 165 
BAY C80 H802 SING N N 166 
BAY C80 H803 SING N N 167 
# 
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 
BAY SMILES           ACDLabs              10.04 O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C)Cc6c5ccccc5ccc6 
BAY InChI            InChI                1.02b 
;InChI=1/C64H82N4O10S2/c1-41(2)55(67-59(71)49(39-79(75,76)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(73)65-53(35-43-23-13-11-14-24-43)57(69)58(70)54(36-44-25-15-12-16-26-44)66-62(74)56(42(3)4)68-60(72)50(40-80(77,78)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,69-70H,35-40H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1/f/h65-68H
;
BAY InChIKey         InChI                1.02b SLMNRLLEZHMSPU-AWZXBINMDM 
BAY SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C 
BAY SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C 
BAY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C 
BAY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C 
# 
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 
BAY "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-{[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino}-3-methylbutanamide) (non-preferred name)
;
BAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-3,4-dihydroxy-1,6-diphenyl-hexan-2-yl]-3-methyl-butanamide
;
# 
