data_L3T # _chem_comp.id L3T _chem_comp.name "N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H40 N6 O5" _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 624.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3T _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 3MG8 _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 L3T C1 C1 C 0 1 Y N N 12.688 -137.826 25.902 -6.374 3.399 0.508 C1 L3T 1 L3T N2 N2 N 0 1 Y N N 12.128 -138.863 25.257 -5.534 3.288 1.599 N2 L3T 2 L3T C3 C3 C 0 1 Y N N 11.616 -138.440 24.096 -4.561 2.390 1.361 C3 L3T 3 L3T C4 C4 C 0 1 Y N N 11.879 -137.133 23.967 -4.717 1.863 0.093 C4 L3T 4 L3T C5 C5 C 0 1 Y N N 12.527 -136.685 25.109 -5.911 2.515 -0.479 C5 L3T 5 L3T C6 C6 C 0 1 Y N N 13.018 -135.444 25.519 -6.577 2.416 -1.697 C6 L3T 6 L3T C7 C7 C 0 1 Y N N 13.675 -135.345 26.742 -7.698 3.184 -1.927 C7 L3T 7 L3T C8 C8 C 0 1 Y N N 13.840 -136.479 27.543 -8.162 4.052 -0.950 C8 L3T 8 L3T C9 C9 C 0 1 Y N N 13.351 -137.723 27.129 -7.503 4.171 0.255 C9 L3T 9 L3T C10 C10 C 0 1 N N N 11.403 -136.244 22.816 -3.872 0.859 -0.551 C10 L3T 10 L3T C11 C11 C 0 1 N N N 10.961 -136.806 21.463 -2.698 0.295 0.176 C11 L3T 11 L3T O12 O12 O 0 1 N N N 11.201 -135.055 23.035 -4.126 0.483 -1.679 O12 L3T 12 L3T O13 O13 O 0 1 N N N 11.142 -137.994 21.219 -2.444 0.670 1.302 O13 L3T 13 L3T N14 N14 N 0 1 Y N N 15.842 -138.175 18.400 -0.560 3.957 0.214 N14 L3T 14 L3T N15 N15 N 0 1 N N N 11.001 -135.974 14.017 5.284 0.118 -0.148 N15 L3T 15 L3T C16 C16 C 0 1 N N N 10.123 -135.667 12.905 6.525 -0.646 0.000 C16 L3T 16 L3T C17 C17 C 0 1 Y N N 9.481 -134.308 13.130 7.697 0.217 -0.389 C17 L3T 17 L3T C18 C18 C 0 1 Y N N 10.144 -133.079 13.012 8.205 1.139 0.507 C18 L3T 18 L3T C19 C19 C 0 1 Y N N 9.444 -131.885 13.232 9.280 1.931 0.150 C19 L3T 19 L3T C20 C20 C 0 1 Y N N 8.095 -131.910 13.573 9.847 1.801 -1.103 C20 L3T 20 L3T C21 C21 C 0 1 Y N N 7.449 -133.131 13.704 9.340 0.879 -2.000 C21 L3T 21 L3T C22 C22 C 0 1 Y N N 8.138 -134.319 13.482 8.268 0.084 -1.641 C22 L3T 22 L3T CL23 CL23 C 0 0 N N N 11.841 -133.000 12.614 7.585 1.280 1.874 CL23 L3T 23 L3T N24 N24 N 0 1 N N N 10.447 -135.967 20.571 -1.918 -0.631 -0.417 N24 L3T 24 L3T C25 C25 C 0 1 N N N 10.680 -136.910 14.889 4.100 -0.455 0.145 C25 L3T 25 L3T C26 C26 C 0 1 N N S 11.692 -137.098 16.010 2.824 0.332 -0.008 C26 L3T 26 L3T O27 O27 O 0 1 N N N 9.633 -137.555 14.861 4.062 -1.604 0.532 O27 L3T 27 L3T C28 C28 C 0 1 N N N 12.480 -138.382 15.834 2.873 1.564 0.898 C28 L3T 28 L3T N29 N29 N 0 1 N N N 10.916 -137.139 17.235 1.685 -0.508 0.371 N29 L3T 29 L3T C30 C30 C 0 1 Y N N 13.682 -138.312 16.750 1.653 2.414 0.655 C30 L3T 30 L3T C31 C31 C 0 1 Y N N 13.646 -138.939 17.997 0.492 2.216 1.387 C31 L3T 31 L3T C32 C32 C 0 1 Y N N 14.768 -138.845 18.816 -0.607 3.015 1.136 C32 L3T 32 L3T C33 C33 C 0 1 Y N N 15.910 -137.563 17.218 0.526 4.173 -0.501 C33 L3T 33 L3T C34 C34 C 0 1 Y N N 14.819 -137.612 16.347 1.664 3.414 -0.306 C34 L3T 34 L3T C35 C35 C 0 1 N N N 10.998 -136.210 18.166 0.461 -0.250 -0.132 C35 L3T 35 L3T C36 C36 C 0 1 N N S 9.983 -136.425 19.258 -0.711 -1.114 0.257 C36 L3T 36 L3T O37 O37 O 0 1 N N N 11.736 -135.224 18.129 0.303 0.677 -0.898 O37 L3T 37 L3T C38 C38 C 0 1 N N N 8.735 -135.634 18.829 -0.438 -2.561 -0.158 C38 L3T 38 L3T C39 C39 C 0 1 N N N 7.440 -135.887 19.617 -1.554 -3.444 0.337 C39 L3T 39 L3T N40 N40 N 0 1 N N N 6.580 -134.869 19.561 -1.587 -4.746 -0.010 N40 L3T 40 L3T O41 O41 O 0 1 N N N 7.222 -136.946 20.210 -2.422 -2.984 1.049 O41 L3T 41 L3T C42 C42 C 0 1 N N N 5.267 -134.894 20.233 -2.672 -5.605 0.472 C42 L3T 42 L3T C43 C43 C 0 1 N N N 4.131 -134.489 19.270 -2.474 -7.025 -0.063 C43 L3T 43 L3T C44 C44 C 0 1 N N N 4.109 -135.406 18.050 -2.485 -6.999 -1.593 C44 L3T 44 L3T C45 C45 C 0 1 N N N 2.791 -134.626 19.983 -1.133 -7.573 0.428 C45 L3T 45 L3T C46 C46 C 0 1 N N N 4.301 -133.053 18.782 -3.607 -7.922 0.440 C46 L3T 46 L3T H3 H3 H 0 1 N N N 11.081 -139.049 23.383 -3.779 2.121 2.055 H3 L3T 47 L3T H6 H6 H 0 1 N N N 12.890 -134.572 24.895 -6.216 1.741 -2.459 H6 L3T 48 L3T H7 H7 H 0 1 N N N 14.058 -134.391 27.073 -8.216 3.111 -2.871 H7 L3T 49 L3T H8 H8 H 0 1 N N N 14.350 -136.394 28.491 -9.042 4.650 -1.140 H8 L3T 50 L3T H9 H9 H 0 1 N N N 13.484 -138.596 27.751 -7.872 4.852 1.008 H9 L3T 51 L3T HN15 HN15 H 0 0 N N N 11.859 -135.471 14.124 5.315 1.037 -0.458 HN15 L3T 52 L3T H16 H16 H 0 1 N N N 10.705 -135.648 11.972 6.635 -0.962 1.038 H16 L3T 53 L3T H16A H16A H 0 0 N N N 9.340 -136.436 12.832 6.490 -1.524 -0.645 H16A L3T 54 L3T H19 H19 H 0 1 N N N 9.955 -130.938 13.136 9.676 2.652 0.850 H19 L3T 55 L3T H20 H20 H 0 1 N N N 7.556 -130.988 13.734 10.687 2.421 -1.383 H20 L3T 56 L3T H21 H21 H 0 1 N N N 6.405 -133.159 13.980 9.784 0.778 -2.979 H21 L3T 57 L3T H22 H22 H 0 1 N N N 7.622 -135.262 13.585 7.875 -0.639 -2.340 H22 L3T 58 L3T HL23 HL23 H 0 0 N N N 11.960 -132.944 11.522 8.082 0.603 2.569 HL23 L3T 59 L3T HL2A HL2A H 0 0 N N N 12.285 -132.106 13.077 7.702 2.307 2.221 HL2A L3T 60 L3T HL2B HL2B H 0 0 N N N 12.348 -133.900 12.992 6.525 1.033 1.820 HL2B L3T 61 L3T HN24 HN24 H 0 0 N N N 10.375 -134.997 20.801 -2.157 -0.978 -1.291 HN24 L3T 62 L3T H26 H26 H 0 1 N N N 12.430 -136.283 16.019 2.714 0.647 -1.045 H26 L3T 63 L3T H28 H28 H 0 1 N N N 11.855 -139.248 16.097 2.894 1.247 1.941 H28 L3T 64 L3T H28A H28A H 0 0 N N N 12.807 -138.484 14.789 3.769 2.143 0.676 H28A L3T 65 L3T HN29 HN29 H 0 0 N N N 10.291 -137.906 17.379 1.811 -1.250 0.983 HN29 L3T 66 L3T H31 H31 H 0 1 N N N 12.770 -139.483 18.318 0.447 1.446 2.144 H31 L3T 67 L3T H32 H32 H 0 1 N N N 14.768 -139.315 19.788 -1.515 2.867 1.702 H32 L3T 68 L3T H33 H33 H 0 1 N N N 16.806 -137.031 16.934 0.527 4.954 -1.248 H33 L3T 69 L3T H34 H34 H 0 1 N N N 14.855 -137.120 15.386 2.551 3.596 -0.895 H34 L3T 70 L3T H36 H36 H 0 1 N N N 9.784 -137.500 19.378 -0.854 -1.066 1.337 H36 L3T 71 L3T H38 H38 H 0 1 N N N 8.976 -134.567 18.941 -0.382 -2.622 -1.245 H38 L3T 72 L3T H38A H38A H 0 0 N N N 8.531 -135.899 17.781 0.506 -2.891 0.274 H38A L3T 73 L3T HN40 HN40 H 0 0 N N N 6.836 -134.054 19.041 -0.893 -5.114 -0.579 HN40 L3T 74 L3T H42 H42 H 0 1 N N N 5.075 -135.914 20.599 -2.664 -5.623 1.562 H42 L3T 75 L3T H42A H42A H 0 0 N N N 5.286 -134.187 21.076 -3.628 -5.214 0.122 H42A L3T 76 L3T H44 H44 H 0 1 N N N 3.294 -135.102 17.377 -1.678 -6.360 -1.952 H44 L3T 77 L3T H44A H44A H 0 0 N N N 5.070 -135.333 17.519 -2.344 -8.010 -1.974 H44A L3T 78 L3T H44B H44B H 0 0 N N N 3.948 -136.444 18.375 -3.441 -6.609 -1.943 H44B L3T 79 L3T H45 H45 H 0 1 N N N 1.980 -134.338 19.298 -1.125 -7.591 1.518 H45 L3T 80 L3T H45A H45A H 0 0 N N N 2.650 -135.670 20.300 -0.992 -8.584 0.047 H45A L3T 81 L3T H45B H45B H 0 0 N N N 2.777 -133.969 20.865 -0.326 -6.934 0.070 H45B L3T 82 L3T H46 H46 H 0 1 N N N 3.477 -132.797 18.100 -4.562 -7.531 0.090 H46 L3T 83 L3T H46A H46A H 0 0 N N N 4.289 -132.369 19.644 -3.466 -8.933 0.058 H46A L3T 84 L3T H46B H46B H 0 0 N N N 5.260 -132.957 18.251 -3.599 -7.940 1.530 H46B L3T 85 L3T HN2 HN2 H 0 1 N N N 12.099 -139.805 25.593 -5.632 3.790 2.423 HN2 L3T 86 # 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 L3T C5 C1 DOUB Y N 1 L3T N2 C1 SING Y N 2 L3T C1 C9 SING Y N 3 L3T C3 N2 SING Y N 4 L3T C4 C3 DOUB Y N 5 L3T C3 H3 SING N N 6 L3T C10 C4 SING N N 7 L3T C4 C5 SING Y N 8 L3T C5 C6 SING Y N 9 L3T C6 C7 DOUB Y N 10 L3T C6 H6 SING N N 11 L3T C7 C8 SING Y N 12 L3T C7 H7 SING N N 13 L3T C9 C8 DOUB Y N 14 L3T C8 H8 SING N N 15 L3T C9 H9 SING N N 16 L3T C11 C10 SING N N 17 L3T C10 O12 DOUB N N 18 L3T N24 C11 SING N N 19 L3T O13 C11 DOUB N N 20 L3T C33 N14 DOUB Y N 21 L3T N14 C32 SING Y N 22 L3T C16 N15 SING N N 23 L3T N15 C25 SING N N 24 L3T N15 HN15 SING N N 25 L3T C16 C17 SING N N 26 L3T C16 H16 SING N N 27 L3T C16 H16A SING N N 28 L3T C18 C17 DOUB Y N 29 L3T C17 C22 SING Y N 30 L3T CL23 C18 SING N N 31 L3T C18 C19 SING Y N 32 L3T C19 C20 DOUB Y N 33 L3T C19 H19 SING N N 34 L3T C20 C21 SING Y N 35 L3T C20 H20 SING N N 36 L3T C22 C21 DOUB Y N 37 L3T C21 H21 SING N N 38 L3T C22 H22 SING N N 39 L3T CL23 HL23 SING N N 40 L3T CL23 HL2A SING N N 41 L3T CL23 HL2B SING N N 42 L3T C36 N24 SING N N 43 L3T N24 HN24 SING N N 44 L3T O27 C25 DOUB N N 45 L3T C25 C26 SING N N 46 L3T C28 C26 SING N N 47 L3T C26 N29 SING N N 48 L3T C26 H26 SING N N 49 L3T C28 C30 SING N N 50 L3T C28 H28 SING N N 51 L3T C28 H28A SING N N 52 L3T N29 C35 SING N N 53 L3T N29 HN29 SING N N 54 L3T C34 C30 DOUB Y N 55 L3T C30 C31 SING Y N 56 L3T C31 C32 DOUB Y N 57 L3T C31 H31 SING N N 58 L3T C32 H32 SING N N 59 L3T C34 C33 SING Y N 60 L3T C33 H33 SING N N 61 L3T C34 H34 SING N N 62 L3T O37 C35 DOUB N N 63 L3T C35 C36 SING N N 64 L3T C38 C36 SING N N 65 L3T C36 H36 SING N N 66 L3T C38 C39 SING N N 67 L3T C38 H38 SING N N 68 L3T C38 H38A SING N N 69 L3T N40 C39 SING N N 70 L3T C39 O41 DOUB N N 71 L3T N40 C42 SING N N 72 L3T N40 HN40 SING N N 73 L3T C43 C42 SING N N 74 L3T C42 H42 SING N N 75 L3T C42 H42A SING N N 76 L3T C44 C43 SING N N 77 L3T C46 C43 SING N N 78 L3T C43 C45 SING N N 79 L3T C44 H44 SING N N 80 L3T C44 H44A SING N N 81 L3T C44 H44B SING N N 82 L3T C45 H45 SING N N 83 L3T C45 H45A SING N N 84 L3T C45 H45B SING N N 85 L3T C46 H46 SING N N 86 L3T C46 H46A SING N N 87 L3T C46 H46B SING N N 88 L3T N2 HN2 SING N N 89 # 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 L3T SMILES ACDLabs 12.01 "O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4" L3T SMILES_CANONICAL CACTVS 3.370 "Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34" L3T SMILES CACTVS 3.370 "Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34" L3T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4" L3T SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4" L3T InChI InChI 1.03 "InChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1" L3T InChIKey InChI 1.03 GXQREPYVKBZJGC-VMPREFPWSA-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 L3T "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide" L3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxo-ethanoyl]amino]-N-[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-3-pyridin-4-yl-propan-2-yl]butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3T "Create component" 2010-10-19 RCSB L3T "Modify aromatic_flag" 2011-06-04 RCSB L3T "Modify descriptor" 2011-06-04 RCSB #