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 #