data_3TL
# 
_chem_comp.id                                    3TL 
_chem_comp.name                                  "BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9,10-DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7,12,15-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H64 N6 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        909.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3TL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
3TL N1   N1   N 0 1 N N N 18.219 1.275  1.974   1.976  -0.260  -0.258 N1   3TL 1   
3TL C1   C1   C 0 1 N N N 18.240 1.290  0.524   1.392  -1.513  -0.690 C1   3TL 2   
3TL N2   N2   N 0 1 N N N 16.344 2.122  4.685   2.813  3.116   -1.323 N2   3TL 3   
3TL C2   C2   C 0 1 N N N 19.162 0.219  -0.029  2.195  -2.051  -1.894 C2   3TL 4   
3TL C3   C3   C 0 1 N N N 18.802 2.618  0.065   -0.140 -1.396  -0.862 C3   3TL 5   
3TL C4   C4   C 0 1 N N N 17.876 3.717  0.489   -0.905 -2.666  -1.146 C4   3TL 6   
3TL C5   C5   C 0 1 N N N 18.402 4.831  1.174   -1.102 -3.061  -2.460 C5   3TL 7   
3TL O1   O1   O 0 1 N N N 20.463 0.495  0.465   1.892  -1.252  -3.043 O1   3TL 8   
3TL C6   C6   C 0 1 N N N 17.537 5.858  1.566   -1.809 -4.234  -2.722 C6   3TL 9   
3TL C7   C7   C 0 1 N N N 16.167 5.753  1.267   -2.308 -4.998  -1.667 C7   3TL 10  
3TL O2   O2   O 0 1 N N N 16.030 0.809  2.163   1.499  0.958   -2.175 O2   3TL 11  
3TL C8   C8   C 0 1 N N N 15.656 4.635  0.591   -2.102 -4.588  -0.350 C8   3TL 12  
3TL C9   C9   C 0 1 N N N 16.511 3.615  0.194   -1.395 -3.414  -0.088 C9   3TL 13  
3TL C10  C10  C 0 1 N N N 17.255 1.107  4.168   2.697  2.045   -0.367 C10  3TL 14  
3TL C11  C11  C 0 1 N N N 17.111 1.043  2.675   1.979  0.880   -1.046 C11  3TL 15  
3TL C12  C12  C 0 1 N N N 17.046 -0.227 4.897   2.003  2.475   0.943  C12  3TL 16  
3TL C13  C13  C 0 1 N N N 12.510 5.696  11.064  9.556  7.657   -3.611 C13  3TL 17  
3TL C14  C14  C 0 1 N N N 11.714 6.848  11.030  10.920 7.599   -3.898 C14  3TL 18  
3TL N4   N4   N 0 1 N N N 16.104 4.600  7.175   5.033  4.848   -3.514 N4   3TL 19  
3TL C15  C15  C 0 1 N N N 12.150 7.993  10.357  11.349 7.418   -5.213 C15  3TL 20  
3TL C16  C16  C 0 1 N N N 13.393 7.984  9.711   10.413 7.295   -6.241 C16  3TL 21  
3TL C17  C17  C 0 1 N N N 14.196 6.839  9.746   9.050  7.353   -5.953 C17  3TL 22  
3TL O4   O4   O 0 1 N N N 18.054 3.041  5.789   4.763  2.375   -2.342 O4   3TL 23  
3TL C18  C18  C 0 1 N N N 16.004 4.250  5.787   3.711  4.396   -3.169 C18  3TL 24  
3TL C19  C19  C 0 1 N N N 16.892 3.084  5.430   3.851  3.194   -2.244 C19  3TL 25  
3TL C20  C20  C 0 1 N N N 16.403 5.468  4.977   2.908  4.037   -4.410 C20  3TL 26  
3TL O58  O58  O 0 1 N N N 14.848 -3.832 -7.494  2.667  -10.321 -5.267 O58  3TL 27  
3TL C81  C81  C 0 1 N N N 15.889 -4.397 -7.794  1.452  -10.152 -5.273 C81  3TL 28  
3TL O59  O59  O 0 1 N N N 15.936 -5.073 -9.063  0.531  -11.148 -5.437 O59  3TL 29  
3TL CA5  CA5  C 0 1 N N N 14.699 -5.086 -9.797  1.062  -12.467 -5.611 CA5  3TL 30  
3TL C50  C50  C 0 1 N N N 13.822 -6.286 -9.506  -0.074 -13.433 -5.776 C50  3TL 31  
3TL C63  C63  C 0 1 N N N 12.772 -6.571 -10.393 -0.624 -14.047 -4.656 C63  3TL 32  
3TL C64  C64  C 0 1 N N N 11.927 -7.661 -10.174 -1.679 -14.946 -4.810 C64  3TL 33  
3TL C65  C65  C 0 1 N N N 12.119 -8.492 -9.067  -2.178 -15.225 -6.082 C65  3TL 34  
3TL C66  C66  C 0 1 N N N 13.169 -8.211 -8.171  -1.621 -14.606 -7.201 C66  3TL 35  
3TL C67  C67  C 0 1 N N N 14.024 -7.118 -8.397  -0.566 -13.707 -7.048 C67  3TL 36  
3TL N54  N54  N 0 1 N N N 16.979 -4.421 -7.054  0.809  -8.939  -5.116 N54  3TL 37  
3TL C68  C68  C 0 1 N N N 16.890 -4.335 -5.610  1.493  -7.687  -4.921 C68  3TL 38  
3TL C70  C70  C 0 1 N N N 17.483 -5.586 -4.982  0.690  -6.525  -5.484 C70  3TL 39  
3TL C69  C69  C 0 1 N N N 17.604 -3.085 -5.199  1.733  -7.510  -3.428 C69  3TL 40  
3TL O54  O54  O 0 1 N N N 18.734 -2.862 -5.630  0.949  -7.910  -2.570 O54  3TL 41  
3TL N52  N52  N 0 1 N N N 16.887 -2.282 -4.417  2.906  -6.813  -3.164 N52  3TL 42  
3TL C60  C60  C 0 1 N N N 17.308 -0.979 -3.929  3.333  -6.482  -1.828 C60  3TL 43  
3TL C62  C62  C 0 1 N N N 16.727 0.151  -4.816  4.224  -7.568  -1.190 C62  3TL 44  
3TL CG6  CG6  C 0 1 N N N 16.858 -0.059 -6.312  5.524  -7.811  -1.964 CG6  3TL 45  
3TL CG5  CG5  C 0 1 N N N 17.280 1.542  -4.462  4.545  -7.230  0.270  CG5  3TL 46  
3TL C61  C61  C 0 1 N N N 16.850 -0.957 -2.491  4.026  -5.121  -1.877 C61  3TL 47  
3TL O52  O52  O 0 1 N N N 15.831 -0.387 -2.161  4.724  -4.761  -2.822 O52  3TL 48  
3TL N51  N51  N 0 1 N N N 17.587 -1.687 -1.645  3.738  -4.350  -0.762 N51  3TL 49  
3TL C51  C51  C 0 1 N N N 17.473 -1.692 -0.197  4.241  -3.003  -0.586 C51  3TL 50  
3TL C53  C53  C 0 1 N N N 17.322 -3.095 0.409   5.779  -3.051  -0.492 C53  3TL 51  
3TL C54  C54  C 0 1 N N N 16.722 -4.183 -0.447  6.405  -1.715  -0.176 C54  3TL 52  
3TL C55  C55  C 0 1 N N N 15.424 -4.052 -0.920  6.767  -0.871  -1.214 C55  3TL 53  
3TL C56  C56  C 0 1 N N N 14.877 -5.063 -1.692  7.345  0.364   -0.921 C56  3TL 54  
3TL C57  C57  C 0 1 N N N 15.608 -6.226 -1.975  7.555  0.739   0.406  C57  3TL 55  
3TL C58  C58  C 0 1 N N N 16.916 -6.371 -1.502  7.186  -0.121  1.440  C58  3TL 56  
3TL C59  C59  C 0 1 N N N 17.464 -5.345 -0.729  6.608  -1.356  1.148  C59  3TL 57  
3TL C52  C52  C 0 1 N N N 18.752 -1.177 0.429   3.727  -2.072  -1.707 C52  3TL 58  
3TL O51  O51  O 0 1 N N N 19.783 -2.079 0.065   4.332  -2.481  -2.940 O51  3TL 59  
3TL CG2  CG2  C 0 1 N N N 17.569 -0.169 6.329   2.726  3.621   1.659  CG2  3TL 60  
3TL CG1  CG1  C 0 1 N N N 17.697 -1.379 4.116   0.542  2.859   0.690  CG1  3TL 61  
3TL C31  C31  C 0 1 N N N 15.152 4.393  8.064   5.358  6.169   -3.755 C31  3TL 62  
3TL O8   O8   O 0 1 N N N 13.989 4.139  7.816   4.578  7.115   -3.710 O8   3TL 63  
3TL O9   O9   O 0 1 N N N 15.574 4.507  9.445   6.687  6.273   -4.056 O9   3TL 64  
3TL CA   CA   C 0 1 N N N 14.592 4.453  10.469  7.163  7.595   -4.331 CA   3TL 65  
3TL C    C    C 0 1 N N N 13.742 5.696  10.412  8.630  7.533   -4.640 C    3TL 66  
3TL HN1  HN1  H 0 1 N N N 19.072 1.446  2.468   2.419  -0.241  0.654  HN1  3TL 67  
3TL H1   H1   H 0 1 N N N 17.213 1.118  0.170   1.560  -2.188  0.157  H1   3TL 68  
3TL HN2  HN2  H 0 1 N N N 15.363 2.098  4.492   2.122  3.862   -1.290 HN2  3TL 69  
3TL H2   H2   H 0 1 N N N 19.118 0.235  -1.128  1.842  -3.063  -2.135 H2   3TL 70  
3TL H31  1H3  H 0 1 N N N 19.792 2.775  0.518   -0.565 -0.954  0.050  H31  3TL 71  
3TL H32  2H3  H 0 1 N N N 18.900 2.619  -1.031  -0.357 -0.666  -1.652 H32  3TL 72  
3TL H5   H5   H 0 1 N N N 19.458 4.891  1.393   -0.716 -2.472  -3.288 H5   3TL 73  
3TL HO1  HO1  H 0 1 N N N 21.072 0.557  -0.262  1.028  -1.551  -3.359 HO1  3TL 74  
3TL H6   H6   H 0 1 N N N 17.917 6.721  2.092   -1.970 -4.554  -3.747 H6   3TL 75  
3TL H7   H7   H 0 1 N N N 15.497 6.547  1.563   -2.859 -5.912  -1.871 H7   3TL 76  
3TL H8   H8   H 0 1 N N N 14.599 4.568  0.380   -2.491 -5.183  0.471  H8   3TL 77  
3TL H9   H9   H 0 1 N N N 16.128 2.755  -0.335  -1.239 -3.103  0.942  H9   3TL 78  
3TL H10  H10  H 0 1 N N N 18.303 1.371  4.370   3.724  1.722   -0.151 H10  3TL 79  
3TL H12  H12  H 0 1 N N N 15.964 -0.416 4.951   1.997  1.618   1.629  H12  3TL 80  
3TL H13  H13  H 0 1 N N N 12.172 4.816  11.591  9.232  7.798   -2.583 H13  3TL 81  
3TL H14  H14  H 0 1 N N N 10.756 6.852  11.528  11.648 7.695   -3.098 H14  3TL 82  
3TL HN4  HN4  H 0 1 N N N 16.951 5.029  7.489   5.773  4.152   -3.583 HN4  3TL 83  
3TL H15  H15  H 0 1 N N N 11.533 8.879  10.335  12.410 7.373   -5.437 H15  3TL 84  
3TL H16  H16  H 0 1 N N N 13.732 8.864  9.184   10.747 7.154   -7.265 H16  3TL 85  
3TL H17  H17  H 0 1 N N N 15.161 6.838  9.261   8.328  7.256   -6.760 H17  3TL 86  
3TL H18  H18  H 0 1 N N N 14.971 3.943  5.567   3.227  5.218   -2.630 H18  3TL 87  
3TL H201 1H20 H 0 0 N N N 16.500 6.337  5.644   3.373  3.209   -4.957 H201 3TL 88  
3TL H202 2H20 H 0 0 N N N 17.366 5.278  4.480   1.890  3.730   -4.148 H202 3TL 89  
3TL H203 3H20 H 0 0 N N N 15.633 5.672  4.219   2.842  4.892   -5.092 H203 3TL 90  
3TL HA51 1HA5 H 0 0 N N N 14.135 -4.180 -9.529  1.672  -12.724 -4.739 HA51 3TL 91  
3TL HA52 2HA5 H 0 0 N N N 14.960 -5.131 -10.865 1.712  -12.478 -6.493 HA52 3TL 92  
3TL H63  H63  H 0 1 N N N 12.616 -5.940 -11.255 -0.242 -13.835 -3.661 H63  3TL 93  
3TL H64  H64  H 0 1 N N N 11.121 -7.863 -10.864 -2.113 -15.428 -3.939 H64  3TL 94  
3TL H65  H65  H 0 1 N N N 11.470 -9.339 -8.900  -3.000 -15.925 -6.202 H65  3TL 95  
3TL H66  H66  H 0 1 N N N 13.318 -8.839 -7.305  -2.010 -14.823 -8.192 H66  3TL 96  
3TL H67  H67  H 0 1 N N N 14.837 -6.920 -7.715  -0.138 -13.229 -7.925 H67  3TL 97  
3TL HN54 HN54 H 0 0 N N N 17.875 -4.499 -7.492  -0.208 -8.930  -5.139 HN54 3TL 98  
3TL H68  H68  H 0 1 N N N 15.847 -4.282 -5.263  2.455  -7.768  -5.439 H68  3TL 99  
3TL H701 1H70 H 0 0 N N N 17.626 -6.353 -5.757  -0.273 -6.422  -4.971 H701 3TL 100 
3TL H702 2H70 H 0 0 N N N 18.453 -5.342 -4.524  1.228  -5.578  -5.370 H702 3TL 101 
3TL H703 3H70 H 0 0 N N N 16.799 -5.968 -4.210  0.484  -6.673  -6.550 H703 3TL 102 
3TL HN52 HN52 H 0 0 N N N 15.981 -2.602 -4.141  3.515  -6.556  -3.937 HN52 3TL 103 
3TL H60  H60  H 0 1 N N N 18.393 -0.808 -3.979  2.414  -6.366  -1.239 H60  3TL 104 
3TL H62  H62  H 0 1 N N N 15.655 0.103  -4.576  3.668  -8.515  -1.186 H62  3TL 105 
3TL HG61 1HG6 H 0 0 N N N 16.890 0.917  -6.818  5.321  -8.105  -2.998 HG61 3TL 106 
3TL HG62 2HG6 H 0 0 N N N 17.785 -0.613 -6.525  6.160  -6.920  -1.980 HG62 3TL 107 
3TL HG63 3HG6 H 0 0 N N N 15.995 -0.634 -6.678  6.100  -8.621  -1.502 HG63 3TL 108 
3TL HG51 1HG5 H 0 0 N N N 17.412 1.618  -3.373  3.625  -7.083  0.846  HG51 3TL 109 
3TL HG52 2HG5 H 0 0 N N N 18.250 1.688  -4.960  5.105  -8.044  0.741  HG52 3TL 110 
3TL HG53 3HG5 H 0 0 N N N 16.573 2.314  -4.800  5.147  -6.319  0.351  HG53 3TL 111 
3TL HN51 HN51 H 0 0 N N N 18.281 -2.285 -2.047  3.130  -4.719  -0.040 HN51 3TL 112 
3TL H51  H51  H 0 1 N N N 16.584 -1.077 0.007   3.845  -2.665  0.377  H51  3TL 113 
3TL H531 1H53 H 0 0 N N N 18.333 -3.431 0.682   6.207  -3.461  -1.417 H531 3TL 114 
3TL H532 2H53 H 0 0 N N N 16.606 -2.965 1.234   6.078  -3.758  0.294  H532 3TL 115 
3TL H55  H55  H 0 1 N N N 14.846 -3.170 -0.688  6.607  -1.154  -2.251 H55  3TL 116 
3TL H56  H56  H 0 1 N N N 13.875 -4.955 -2.081  7.632  1.034   -1.726 H56  3TL 117 
3TL H57  H57  H 0 1 N N N 15.158 -7.014 -2.561  8.005  1.701   0.634  H57  3TL 118 
3TL H58  H58  H 0 1 N N N 17.490 -7.257 -1.730  7.349  0.171   2.473  H58  3TL 119 
3TL H59  H59  H 0 1 N N N 18.468 -5.444 -0.344  6.323  -2.020  1.960  H59  3TL 120 
3TL H52  H52  H 0 1 N N N 18.583 -1.109 1.514   4.078  -1.052  -1.524 H52  3TL 121 
3TL HO51 HO51 H 0 0 N N N 19.716 -2.281 -0.861  3.770  -2.129  -3.645 HO51 3TL 122 
3TL HG21 1HG2 H 0 0 N N N 18.669 -0.155 6.318   3.759  3.351   1.897  HG21 3TL 123 
3TL HG22 2HG2 H 0 0 N N N 17.196 0.742  6.819   2.740  4.533   1.053  HG22 3TL 124 
3TL HG23 3HG2 H 0 0 N N N 17.219 -1.053 6.883   2.224  3.858   2.604  HG23 3TL 125 
3TL HG11 1HG1 H 0 0 N N N 17.853 -1.072 3.071   0.002  2.039   0.206  HG11 3TL 126 
3TL HG12 2HG1 H 0 0 N N N 18.666 -1.630 4.572   0.032  3.081   1.634  HG12 3TL 127 
3TL HG13 3HG1 H 0 0 N N N 17.039 -2.260 4.145   0.461  3.745   0.051  HG13 3TL 128 
3TL HA1  1HA  H 0 1 N N N 13.957 3.567  10.323  6.973  8.232   -3.460 HA1  3TL 129 
3TL HA2  2HA  H 0 1 N N N 15.086 4.390  11.450  6.606  8.009   -5.178 HA2  3TL 130 
# 
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 
3TL N1  C1   SING N N 1   
3TL N1  C11  SING N N 2   
3TL N1  HN1  SING N N 3   
3TL C1  C2   SING N N 4   
3TL C1  C3   SING N N 5   
3TL C1  H1   SING N N 6   
3TL N2  C10  SING N N 7   
3TL N2  C19  SING N N 8   
3TL N2  HN2  SING N N 9   
3TL C2  C52  SING N N 10  
3TL C2  O1   SING N N 11  
3TL C2  H2   SING N N 12  
3TL C3  C4   SING N N 13  
3TL C3  H31  SING N N 14  
3TL C3  H32  SING N N 15  
3TL C4  C9   DOUB N N 16  
3TL C4  C5   SING N N 17  
3TL C5  C6   DOUB N N 18  
3TL C5  H5   SING N N 19  
3TL O1  HO1  SING N N 20  
3TL C6  C7   SING N N 21  
3TL C6  H6   SING N N 22  
3TL C7  C8   DOUB N N 23  
3TL C7  H7   SING N N 24  
3TL O2  C11  DOUB N N 25  
3TL C8  C9   SING N N 26  
3TL C8  H8   SING N N 27  
3TL C9  H9   SING N N 28  
3TL C10 C11  SING N N 29  
3TL C10 C12  SING N N 30  
3TL C10 H10  SING N N 31  
3TL C12 CG1  SING N N 32  
3TL C12 CG2  SING N N 33  
3TL C12 H12  SING N N 34  
3TL C13 C    DOUB N N 35  
3TL C13 C14  SING N N 36  
3TL C13 H13  SING N N 37  
3TL C14 C15  DOUB N N 38  
3TL C14 H14  SING N N 39  
3TL N4  C18  SING N N 40  
3TL N4  C31  SING N N 41  
3TL N4  HN4  SING N N 42  
3TL C15 C16  SING N N 43  
3TL C15 H15  SING N N 44  
3TL C16 C17  DOUB N N 45  
3TL C16 H16  SING N N 46  
3TL C17 C    SING N N 47  
3TL C17 H17  SING N N 48  
3TL O4  C19  DOUB N N 49  
3TL C18 C20  SING N N 50  
3TL C18 C19  SING N N 51  
3TL C18 H18  SING N N 52  
3TL C20 H201 SING N N 53  
3TL C20 H202 SING N N 54  
3TL C20 H203 SING N N 55  
3TL O58 C81  DOUB N N 56  
3TL C81 O59  SING N N 57  
3TL C81 N54  SING N N 58  
3TL O59 CA5  SING N N 59  
3TL CA5 C50  SING N N 60  
3TL CA5 HA51 SING N N 61  
3TL CA5 HA52 SING N N 62  
3TL C50 C63  SING N N 63  
3TL C50 C67  DOUB N N 64  
3TL C63 C64  DOUB N N 65  
3TL C63 H63  SING N N 66  
3TL C64 C65  SING N N 67  
3TL C64 H64  SING N N 68  
3TL C65 C66  DOUB N N 69  
3TL C65 H65  SING N N 70  
3TL C66 C67  SING N N 71  
3TL C66 H66  SING N N 72  
3TL C67 H67  SING N N 73  
3TL N54 C68  SING N N 74  
3TL N54 HN54 SING N N 75  
3TL C68 C69  SING N N 76  
3TL C68 C70  SING N N 77  
3TL C68 H68  SING N N 78  
3TL C70 H701 SING N N 79  
3TL C70 H702 SING N N 80  
3TL C70 H703 SING N N 81  
3TL C69 O54  DOUB N N 82  
3TL C69 N52  SING N N 83  
3TL N52 C60  SING N N 84  
3TL N52 HN52 SING N N 85  
3TL C60 C62  SING N N 86  
3TL C60 C61  SING N N 87  
3TL C60 H60  SING N N 88  
3TL C62 CG6  SING N N 89  
3TL C62 CG5  SING N N 90  
3TL C62 H62  SING N N 91  
3TL CG6 HG61 SING N N 92  
3TL CG6 HG62 SING N N 93  
3TL CG6 HG63 SING N N 94  
3TL CG5 HG51 SING N N 95  
3TL CG5 HG52 SING N N 96  
3TL CG5 HG53 SING N N 97  
3TL C61 O52  DOUB N N 98  
3TL C61 N51  SING N N 99  
3TL N51 C51  SING N N 100 
3TL N51 HN51 SING N N 101 
3TL C51 C53  SING N N 102 
3TL C51 C52  SING N N 103 
3TL C51 H51  SING N N 104 
3TL C53 C54  SING N N 105 
3TL C53 H531 SING N N 106 
3TL C53 H532 SING N N 107 
3TL C54 C55  DOUB N N 108 
3TL C54 C59  SING N N 109 
3TL C55 C56  SING N N 110 
3TL C55 H55  SING N N 111 
3TL C56 C57  DOUB N N 112 
3TL C56 H56  SING N N 113 
3TL C57 C58  SING N N 114 
3TL C57 H57  SING N N 115 
3TL C58 C59  DOUB N N 116 
3TL C58 H58  SING N N 117 
3TL C59 H59  SING N N 118 
3TL C52 O51  SING N N 119 
3TL C52 H52  SING N N 120 
3TL O51 HO51 SING N N 121 
3TL CG2 HG21 SING N N 122 
3TL CG2 HG22 SING N N 123 
3TL CG2 HG23 SING N N 124 
3TL CG1 HG11 SING N N 125 
3TL CG1 HG12 SING N N 126 
3TL CG1 HG13 SING N N 127 
3TL C31 O8   DOUB N N 128 
3TL C31 O9   SING N N 129 
3TL O9  CA   SING N N 130 
3TL CA  C    SING N N 131 
3TL CA  HA1  SING N N 132 
3TL CA  HA2  SING N N 133 
# 
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 
3TL SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C 
3TL InChI            InChI                1.02b 
;InChI=1/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1/f/h51-56H
;
3TL InChIKey         InChI                1.02b BJJPNOGMLLUCER-ZGKVRVSNDJ 
3TL SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C 
3TL SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C 
3TL 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](C)NC(=O)OCc3ccccc3)O)O)NC(=O)[C@H](C)NC(=O)OCc4ccccc4 
3TL 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(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4 
# 
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 
3TL "SYSTEMATIC NAME" ACDLabs              10.04 
"benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate (non-preferred name)"                                      
3TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate" 
# 
