data_LXT
# 
_chem_comp.id                                    LXT 
_chem_comp.name                                  "(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H44 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-19 
_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                        604.781 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LXT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3MG4 
_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 
LXT C1   C1   C 0 1 N N S 9.073  -137.630 19.560 -1.374 -1.465 0.356  C1   LXT 1  
LXT N2   N2   N 0 1 N N N 9.591  -137.450 20.942 -2.570 -1.049 -0.380 N2   LXT 2  
LXT C3   C3   C 0 1 N N N 8.004  -136.552 19.265 -1.122 -2.956 0.119  C3   LXT 3  
LXT C4   C4   C 0 1 N N N 10.213 -137.580 18.521 -0.186 -0.673 -0.127 C4   LXT 4  
LXT N5   N5   N 0 1 N N N 10.228 -138.622 17.682 1.031  -0.887 0.412  N5   LXT 5  
LXT O6   O6   O 0 1 N N N 11.023 -136.650 18.507 -0.325 0.158  -0.999 O6   LXT 6  
LXT C7   C7   C 0 1 N N S 11.219 -138.821 16.606 2.185  -0.117 -0.057 C7   LXT 7  
LXT C8   C8   C 0 1 N N N 11.925 -140.171 16.846 2.249  1.214  0.694  C8   LXT 8  
LXT C9   C9   C 0 1 N N N 10.494 -138.764 15.250 3.448  -0.899 0.198  C9   LXT 9  
LXT O10  O10  O 0 1 N N N 9.503  -139.455 15.028 3.389  -1.992 0.720  O10  LXT 10 
LXT N11  N11  N 0 1 N N N 11.011 -137.905 14.374 4.643  -0.384 -0.154 N11  LXT 11 
LXT C12  C12  C 0 1 N N N 10.437 -137.653 13.044 5.870  -1.144 0.094  C12  LXT 12 
LXT C13  C13  C 0 1 Y N N 9.673  -136.329 13.141 7.058  -0.351 -0.388 C13  LXT 13 
LXT C14  C14  C 0 1 Y N N 10.172 -135.168 12.534 7.501  -0.494 -1.690 C14  LXT 14 
LXT C15  C15  C 0 1 Y N N 9.475  -133.958 12.645 8.591  0.233  -2.132 C15  LXT 15 
LXT C16  C16  C 0 1 Y N N 8.281  -133.914 13.365 9.236  1.103  -1.273 C16  LXT 16 
LXT C17  C17  C 0 1 Y N N 7.786  -135.068 13.972 8.793  1.246  0.028  C17  LXT 17 
LXT C18  C18  C 0 1 Y N N 8.479  -136.275 13.865 7.700  0.522  0.469  C18  LXT 18 
LXT C19  C19  C 0 1 N N N 7.510  -132.607 13.495 10.424 1.895  -1.756 C19  LXT 19 
LXT C20  C20  C 0 1 N N N 13.398 -140.222 16.407 1.026  2.061  0.337  C20  LXT 20 
LXT C21  C21  C 0 1 Y N N 14.365 -139.283 17.152 1.089  3.372  1.077  C21  LXT 21 
LXT C22  C22  C 0 1 Y N N 15.606 -139.014 16.565 0.520  3.486  2.331  C22  LXT 22 
LXT C23  C23  C 0 1 Y N N 16.519 -138.164 17.195 0.577  4.689  3.010  C23  LXT 23 
LXT C24  C24  C 0 1 Y N N 16.189 -137.580 18.424 1.205  5.778  2.434  C24  LXT 24 
LXT C25  C25  C 0 1 Y N N 14.952 -137.846 19.021 1.775  5.664  1.180  C25  LXT 25 
LXT C26  C26  C 0 1 Y N N 14.048 -138.700 18.385 1.721  4.460  0.503  C26  LXT 26 
LXT C27  C27  C 0 1 N N N 7.034  -136.929 18.125 -2.271 -3.769 0.721  C27  LXT 27 
LXT C28  C28  C 0 1 Y N N 5.629  -136.367 18.392 -2.023 -5.237 0.488  C28  LXT 28 
LXT C29  C29  C 0 1 Y N N 4.673  -137.149 19.064 -1.319 -5.975 1.421  C29  LXT 29 
LXT C30  C30  C 0 1 Y N N 3.390  -136.652 19.329 -1.092 -7.322 1.207  C30  LXT 30 
LXT C31  C31  C 0 1 Y N N 3.063  -135.359 18.915 -1.569 -7.930 0.061  C31  LXT 31 
LXT C32  C32  C 0 1 Y N N 4.014  -134.578 18.246 -2.273 -7.192 -0.871 C32  LXT 32 
LXT C33  C33  C 0 1 Y N N 5.296  -135.072 17.981 -2.505 -5.846 -0.655 C33  LXT 33 
LXT C34  C34  C 0 1 N N N 10.565 -138.174 21.518 -3.790 -1.210 0.170  C34  LXT 34 
LXT O35  O35  O 0 1 N N N 11.174 -139.099 20.977 -3.897 -1.699 1.275  O35  LXT 35 
LXT C36  C36  C 0 1 N N S 10.859 -137.797 22.983 -5.020 -0.782 -0.587 C36  LXT 36 
LXT C37  C37  C 0 1 N N N 12.365 -137.835 23.293 -5.201 0.731  -0.453 C37  LXT 37 
LXT N38  N38  N 0 1 N N N 10.147 -138.732 23.881 -6.197 -1.467 -0.036 N38  LXT 38 
LXT C41  C41  C 0 1 N N N 12.800 -136.646 24.172 -6.377 1.184  -1.322 C41  LXT 39 
LXT C42  C42  C 0 1 Y N N 14.225 -136.173 23.827 -6.555 2.674  -1.189 C42  LXT 40 
LXT C43  C43  C 0 1 Y N N 15.197 -136.124 24.833 -5.890 3.529  -2.049 C43  LXT 41 
LXT C44  C44  C 0 1 Y N N 16.492 -135.700 24.524 -6.053 4.896  -1.927 C44  LXT 42 
LXT C45  C45  C 0 1 Y N N 16.816 -135.328 23.212 -6.881 5.409  -0.945 C45  LXT 43 
LXT C46  C46  C 0 1 Y N N 15.852 -135.373 22.201 -7.545 4.554  -0.086 C46  LXT 44 
LXT C47  C47  C 0 1 Y N N 14.559 -135.794 22.514 -7.387 3.187  -0.212 C47  LXT 45 
LXT H1   H1   H 0 1 N N N 8.610  -138.625 19.483 -1.522 -1.286 1.421  H1   LXT 46 
LXT HN2  HN2  H 0 1 N N N 9.177  -136.725 21.492 -2.484 -0.658 -1.264 HN2  LXT 47 
LXT H3   H3   H 0 1 N N N 7.412  -136.401 20.180 -1.062 -3.149 -0.952 H3   LXT 48 
LXT H3A  H3A  H 0 1 N N N 8.524  -135.627 18.977 -0.185 -3.246 0.594  H3A  LXT 49 
LXT HN5  HN5  H 0 1 N N N 9.517  -139.316 17.792 1.142  -1.552 1.110  HN5  LXT 50 
LXT H7   H7   H 0 1 N N N 11.986 -138.033 16.602 2.086  0.073  -1.126 H7   LXT 51 
LXT H8   H8   H 0 1 N N N 11.891 -140.378 17.926 2.260  1.026  1.768  H8   LXT 52 
LXT H8A  H8A  H 0 1 N N N 11.380 -140.938 16.276 3.156  1.748  0.410  H8A  LXT 53 
LXT HN11 HN11 H 0 0 N N N 11.836 -137.403 14.635 4.689  0.491  -0.572 HN11 LXT 54 
LXT H12  H12  H 0 1 N N N 11.234 -137.582 12.289 5.970  -1.334 1.163  H12  LXT 55 
LXT H12A H12A H 0 0 N N N 9.757  -138.469 12.758 5.825  -2.092 -0.441 H12A LXT 56 
LXT H14  H14  H 0 1 N N N 11.097 -135.207 11.979 6.997  -1.173 -2.361 H14  LXT 57 
LXT H15  H15  H 0 1 N N N 9.860  -133.064 12.176 8.937  0.122  -3.149 H15  LXT 58 
LXT H17  H17  H 0 1 N N N 6.861  -135.028 14.528 9.297  1.925  0.699  H17  LXT 59 
LXT H18  H18  H 0 1 N N N 8.093  -137.165 14.340 7.351  0.637  1.485  H18  LXT 60 
LXT H19  H19  H 0 1 N N N 6.795  -132.518 12.664 10.084 2.845  -2.169 H19  LXT 61 
LXT H19A H19A H 0 0 N N N 6.965  -132.597 14.450 11.099 2.083  -0.920 H19A LXT 62 
LXT H19B H19B H 0 0 N N N 8.214  -131.762 13.465 10.949 1.330  -2.526 H19B LXT 63 
LXT H20  H20  H 0 1 N N N 13.752 -141.251 16.570 1.015  2.249  -0.737 H20  LXT 64 
LXT H20A H20A H 0 0 N N N 13.431 -139.947 15.343 0.119  1.527  0.621  H20A LXT 65 
LXT H22  H22  H 0 1 N N N 15.860 -139.467 15.618 0.030  2.635  2.781  H22  LXT 66 
LXT H23  H23  H 0 1 N N N 17.475 -137.959 16.736 0.132  4.778  3.990  H23  LXT 67 
LXT H24  H24  H 0 1 N N N 16.892 -136.922 18.913 1.249  6.718  2.964  H24  LXT 68 
LXT H25  H25  H 0 1 N N N 14.698 -137.394 19.968 2.264  6.515  0.730  H25  LXT 69 
LXT H26  H26  H 0 1 N N N 13.096 -138.913 18.848 2.169  4.370  -0.475 H26  LXT 70 
LXT H27  H27  H 0 1 N N N 7.413  -136.512 17.180 -2.330 -3.575 1.792  H27  LXT 71 
LXT H27A H27A H 0 0 N N N 6.974  -138.025 18.054 -3.208 -3.478 0.247  H27A LXT 72 
LXT H29  H29  H 0 1 N N N 4.932  -138.149 19.381 -0.946 -5.500 2.316  H29  LXT 73 
LXT H30  H30  H 0 1 N N N 2.664  -137.261 19.847 -0.541 -7.899 1.936  H30  LXT 74 
LXT H31  H31  H 0 1 N N N 2.078  -134.962 19.110 -1.391 -8.982 -0.106 H31  LXT 75 
LXT H32  H32  H 0 1 N N N 3.754  -133.579 17.930 -2.645 -7.667 -1.767 H32  LXT 76 
LXT H33  H33  H 0 1 N N N 6.021  -134.460 17.465 -3.059 -5.270 -1.382 H33  LXT 77 
LXT H36  H36  H 0 1 N N N 10.508 -136.767 23.145 -4.908 -1.042 -1.640 H36  LXT 78 
LXT H37  H37  H 0 1 N N N 12.591 -138.770 23.827 -5.402 0.982  0.589  H37  LXT 79 
LXT H37A H37A H 0 0 N N N 12.921 -137.794 22.345 -4.292 1.236  -0.779 H37A LXT 80 
LXT HN38 HN38 H 0 0 N N N 10.336 -138.490 24.833 -6.323 -1.241 0.939  HN38 LXT 81 
LXT HN3A HN3A H 0 0 N N N 9.163  -138.673 23.711 -7.026 -1.246 -0.568 HN3A LXT 82 
LXT H41  H41  H 0 1 N N N 12.102 -135.812 24.008 -6.176 0.933  -2.363 H41  LXT 83 
LXT H41A H41A H 0 0 N N N 12.777 -136.959 25.226 -7.286 0.679  -0.995 H41A LXT 84 
LXT H43  H43  H 0 1 N N N 14.947 -136.413 25.843 -5.243 3.128  -2.815 H43  LXT 85 
LXT H44  H44  H 0 1 N N N 17.245 -135.659 25.297 -5.534 5.564  -2.598 H44  LXT 86 
LXT H45  H45  H 0 1 N N N 17.820 -135.004 22.980 -7.008 6.477  -0.850 H45  LXT 87 
LXT H46  H46  H 0 1 N N N 16.104 -135.086 21.191 -8.192 4.955  0.681  H46  LXT 88 
LXT H47  H47  H 0 1 N N N 13.807 -135.829 21.740 -7.906 2.519  0.460  H47  LXT 89 
# 
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 
LXT C4  C1   SING N N 1  
LXT C3  C1   SING N N 2  
LXT C1  N2   SING N N 3  
LXT C1  H1   SING N N 4  
LXT N2  C34  SING N N 5  
LXT N2  HN2  SING N N 6  
LXT C27 C3   SING N N 7  
LXT C3  H3   SING N N 8  
LXT C3  H3A  SING N N 9  
LXT N5  C4   SING N N 10 
LXT O6  C4   DOUB N N 11 
LXT C7  N5   SING N N 12 
LXT N5  HN5  SING N N 13 
LXT C9  C7   SING N N 14 
LXT C7  C8   SING N N 15 
LXT C7  H7   SING N N 16 
LXT C20 C8   SING N N 17 
LXT C8  H8   SING N N 18 
LXT C8  H8A  SING N N 19 
LXT N11 C9   SING N N 20 
LXT O10 C9   DOUB N N 21 
LXT C12 N11  SING N N 22 
LXT N11 HN11 SING N N 23 
LXT C12 C13  SING N N 24 
LXT C12 H12  SING N N 25 
LXT C12 H12A SING N N 26 
LXT C14 C13  DOUB Y N 27 
LXT C13 C18  SING Y N 28 
LXT C14 C15  SING Y N 29 
LXT C14 H14  SING N N 30 
LXT C15 C16  DOUB Y N 31 
LXT C15 H15  SING N N 32 
LXT C16 C19  SING N N 33 
LXT C16 C17  SING Y N 34 
LXT C18 C17  DOUB Y N 35 
LXT C17 H17  SING N N 36 
LXT C18 H18  SING N N 37 
LXT C19 H19  SING N N 38 
LXT C19 H19A SING N N 39 
LXT C19 H19B SING N N 40 
LXT C20 C21  SING N N 41 
LXT C20 H20  SING N N 42 
LXT C20 H20A SING N N 43 
LXT C22 C21  DOUB Y N 44 
LXT C21 C26  SING Y N 45 
LXT C22 C23  SING Y N 46 
LXT C22 H22  SING N N 47 
LXT C23 C24  DOUB Y N 48 
LXT C23 H23  SING N N 49 
LXT C24 C25  SING Y N 50 
LXT C24 H24  SING N N 51 
LXT C26 C25  DOUB Y N 52 
LXT C25 H25  SING N N 53 
LXT C26 H26  SING N N 54 
LXT C27 C28  SING N N 55 
LXT C27 H27  SING N N 56 
LXT C27 H27A SING N N 57 
LXT C33 C28  DOUB Y N 58 
LXT C28 C29  SING Y N 59 
LXT C29 C30  DOUB Y N 60 
LXT C29 H29  SING N N 61 
LXT C31 C30  SING Y N 62 
LXT C30 H30  SING N N 63 
LXT C32 C31  DOUB Y N 64 
LXT C31 H31  SING N N 65 
LXT C33 C32  SING Y N 66 
LXT C32 H32  SING N N 67 
LXT C33 H33  SING N N 68 
LXT O35 C34  DOUB N N 69 
LXT C34 C36  SING N N 70 
LXT C36 C37  SING N N 71 
LXT C36 N38  SING N N 72 
LXT C36 H36  SING N N 73 
LXT C37 C41  SING N N 74 
LXT C37 H37  SING N N 75 
LXT C37 H37A SING N N 76 
LXT N38 HN38 SING N N 77 
LXT N38 HN3A SING N N 78 
LXT C42 C41  SING N N 79 
LXT C41 H41  SING N N 80 
LXT C41 H41A SING N N 81 
LXT C47 C42  DOUB Y N 82 
LXT C42 C43  SING Y N 83 
LXT C44 C43  DOUB Y N 84 
LXT C43 H43  SING N N 85 
LXT C45 C44  SING Y N 86 
LXT C44 H44  SING N N 87 
LXT C46 C45  DOUB Y N 88 
LXT C45 H45  SING N N 89 
LXT C46 C47  SING Y N 90 
LXT C46 H46  SING N N 91 
LXT C47 H47  SING N N 92 
# 
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 
LXT SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4" 
LXT SMILES_CANONICAL CACTVS               3.370 "Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1" 
LXT SMILES           CACTVS               3.370 "Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1" 
LXT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N" 
LXT SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N" 
LXT InChI            InChI                1.03  
"InChI=1S/C38H44N4O3/c1-28-17-19-32(20-18-28)27-40-37(44)34(25-22-30-13-7-3-8-14-30)42-38(45)35(26-23-31-15-9-4-10-16-31)41-36(43)33(39)24-21-29-11-5-2-6-12-29/h2-20,33-35H,21-27,39H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t33-,34-,35-/m0/s1" 
LXT InChIKey         InChI                1.03  GHNMGCXFOUDURA-IMKBVMFZSA-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 
LXT "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-N-[(2S)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxo-4-phenylbutan-2-yl]-4-phenylbutanamide"   
LXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[(2S)-2-azanyl-4-phenyl-butanoyl]amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]-4-phenyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LXT "Create component"     2010-10-19 RCSB 
LXT "Modify aromatic_flag" 2011-06-04 RCSB 
LXT "Modify descriptor"    2011-06-04 RCSB 
# 
