data_L2T # _chem_comp.id L2T _chem_comp.name "4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H39 N3 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 593.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L2T _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 3MG7 _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 L2T C1 C1 C 0 1 Y N N 58.912 -159.077 10.848 8.373 0.406 0.366 C1 L2T 1 L2T C2 C2 C 0 1 Y N N 60.262 -159.121 11.185 9.023 0.881 1.490 C2 L2T 2 L2T C3 C3 C 0 1 Y N N 60.974 -160.320 11.098 10.058 0.154 2.048 C3 L2T 3 L2T C4 C4 C 0 1 Y N N 60.345 -161.483 10.666 10.441 -1.049 1.483 C4 L2T 4 L2T C5 C5 C 0 1 Y N N 58.996 -161.443 10.321 9.791 -1.523 0.360 C5 L2T 5 L2T C6 C6 C 0 1 Y N N 58.285 -160.242 10.412 8.752 -0.799 -0.195 C6 L2T 6 L2T C8 C8 C 0 1 N N N 58.211 -157.738 10.957 7.245 1.199 -0.243 C8 L2T 7 L2T C9 C9 C 0 1 Y N N 56.702 -158.429 20.665 -3.601 1.374 -0.447 C9 L2T 8 L2T C10 C10 C 0 1 N N N 57.837 -156.809 13.184 4.809 1.182 -0.242 C10 L2T 9 L2T O11 O11 O 0 1 N N N 58.888 -156.158 13.174 4.831 2.147 -0.977 O11 L2T 10 L2T C12 C12 C 0 1 N N S 56.893 -156.759 14.398 3.490 0.599 0.197 C12 L2T 11 L2T C13 C13 C 0 1 N N N 56.115 -155.430 14.378 3.397 -0.856 -0.265 C13 L2T 12 L2T N14 N14 N 0 1 N N N 57.730 -156.888 15.593 2.394 1.370 -0.396 N14 L2T 13 L2T C15 C15 C 0 1 N N N 55.216 -155.205 15.603 2.116 -1.485 0.286 C15 L2T 14 L2T C16 C16 C 0 1 N N N 57.812 -158.016 16.288 1.186 1.393 0.202 C16 L2T 15 L2T O17 O17 O 0 1 N N N 57.195 -159.042 16.022 0.982 0.709 1.182 O17 L2T 16 L2T C18 C18 C 0 1 N N S 58.776 -157.946 17.477 0.090 2.268 -0.349 C18 L2T 17 L2T N19 N19 N 0 1 N N N 58.174 -158.447 18.732 -1.213 1.685 -0.017 N19 L2T 18 L2T C20 C20 C 0 1 N N R 60.044 -158.742 17.149 0.195 3.665 0.267 C20 L2T 19 L2T O21 O21 O 0 1 N N N 60.925 -158.692 18.266 -0.911 4.460 -0.166 O21 L2T 20 L2T C22 C22 C 0 1 Y N N 54.079 -156.219 15.683 2.025 -2.919 -0.169 C22 L2T 21 L2T C23 C23 C 0 1 Y N N 54.107 -157.203 16.678 2.575 -3.925 0.603 C23 L2T 22 L2T C24 C24 C 0 1 Y N N 53.028 -156.159 14.772 1.385 -3.229 -1.355 C24 L2T 23 L2T C25 C25 C 0 1 Y N N 53.080 -158.139 16.766 2.491 -5.241 0.185 C25 L2T 24 L2T C26 C26 C 0 1 Y N N 52.026 -158.079 15.851 1.857 -5.550 -1.003 C26 L2T 25 L2T C27 C27 C 0 1 Y N N 51.997 -157.096 14.859 1.302 -4.544 -1.772 C27 L2T 26 L2T C28 C28 C 0 1 N N N 57.199 -157.795 19.359 -2.289 1.961 -0.780 C28 L2T 27 L2T O29 O29 O 0 1 N N N 56.714 -156.738 18.952 -2.178 2.694 -1.744 O29 L2T 28 L2T N30 N30 N 0 1 N N N 57.436 -157.601 12.189 5.963 0.632 0.183 N30 L2T 29 L2T C31 C31 C 0 1 Y N N 56.732 -157.662 21.831 -3.731 0.536 0.664 C31 L2T 30 L2T C32 C32 C 0 1 Y N N 56.284 -158.188 23.041 -4.959 -0.005 0.976 C32 L2T 31 L2T C33 C33 C 0 1 Y N N 55.801 -159.496 23.094 -6.067 0.281 0.187 C33 L2T 32 L2T C34 C34 C 0 1 Y N N 55.781 -160.265 21.931 -5.941 1.114 -0.919 C34 L2T 33 L2T C35 C35 C 0 1 Y N N 56.229 -159.737 20.716 -4.718 1.659 -1.237 C35 L2T 34 L2T O36 O36 O 0 1 N N N 55.371 -160.054 24.267 -7.275 -0.254 0.497 O36 L2T 35 L2T C37 C37 C 0 1 N N N 54.595 -159.229 25.181 -8.371 0.081 -0.355 C37 L2T 36 L2T C38 C38 C 0 1 Y N N 53.850 -159.853 26.194 -9.620 -0.600 0.142 C38 L2T 37 L2T C39 C39 C 0 1 Y N N 52.468 -159.631 26.301 -10.438 0.037 1.057 C39 L2T 38 L2T C40 C40 C 0 1 Y N N 51.726 -160.259 27.313 -11.583 -0.588 1.513 C40 L2T 39 L2T C41 C41 C 0 1 Y N N 52.362 -161.116 28.218 -11.912 -1.849 1.053 C41 L2T 40 L2T C42 C42 C 0 1 Y N N 53.739 -161.341 28.110 -11.095 -2.486 0.137 C42 L2T 41 L2T C43 C43 C 0 1 Y N N 54.480 -160.718 27.100 -9.952 -1.859 -0.322 C43 L2T 42 L2T C44 C44 C 0 1 N N N 60.744 -158.201 15.901 1.502 4.322 -0.181 C44 L2T 43 L2T CL7 CL7 C 0 1 N N N 56.601 -160.206 10.004 8.042 -1.317 -1.419 CL7 L2T 44 L2T H2 H2 H 0 1 N N N 60.762 -158.223 11.516 8.724 1.820 1.931 H2 L2T 45 L2T H3 H3 H 0 1 N N N 62.019 -160.344 11.368 10.566 0.525 2.926 H3 L2T 46 L2T H4 H4 H 0 1 N N N 60.897 -162.409 10.599 11.250 -1.617 1.920 H4 L2T 47 L2T H5 H5 H 0 1 N N N 58.499 -162.340 9.983 10.091 -2.462 -0.081 H5 L2T 48 L2T H8 H8 H 0 1 N N N 58.973 -156.945 10.937 7.311 2.236 0.086 H8 L2T 49 L2T H8A H8A H 0 1 N N N 57.525 -157.636 10.103 7.318 1.157 -1.330 H8A L2T 50 L2T H12 H12 H 0 1 N N N 56.150 -157.570 14.383 3.418 0.641 1.283 H12 L2T 51 L2T H13 H13 H 0 1 N N N 56.848 -154.610 14.341 3.380 -0.892 -1.354 H13 L2T 52 L2T H13A H13A H 0 0 N N N 55.475 -155.427 13.484 4.261 -1.410 0.103 H13A L2T 53 L2T HN14 HN14 H 0 0 N N N 58.260 -156.096 15.897 2.538 1.864 -1.218 HN14 L2T 54 L2T H15 H15 H 0 1 N N N 55.832 -155.298 16.510 2.133 -1.450 1.375 H15 L2T 55 L2T H15A H15A H 0 0 N N N 54.781 -154.197 15.537 1.252 -0.932 -0.082 H15A L2T 56 L2T H18 H18 H 0 1 N N N 59.021 -156.886 17.643 0.191 2.339 -1.431 H18 L2T 57 L2T HN19 HN19 H 0 0 N N N 58.511 -159.304 19.122 -1.301 1.100 0.752 HN19 L2T 58 L2T H20 H20 H 0 1 N N N 59.758 -159.783 16.939 0.182 3.585 1.354 H20 L2T 59 L2T HO21 HO21 H 0 0 N N N 61.714 -159.184 18.070 -1.774 4.103 0.083 HO21 L2T 60 L2T H23 H23 H 0 1 N N N 54.928 -157.236 17.379 3.071 -3.684 1.531 H23 L2T 61 L2T H24 H24 H 0 1 N N N 53.011 -155.397 14.007 0.951 -2.443 -1.955 H24 L2T 62 L2T H25 H25 H 0 1 N N N 53.098 -158.901 17.531 2.922 -6.027 0.788 H25 L2T 63 L2T H26 H26 H 0 1 N N N 51.225 -158.801 15.911 1.792 -6.577 -1.329 H26 L2T 64 L2T H27 H27 H 0 1 N N N 51.176 -157.061 14.158 0.802 -4.786 -2.699 H27 L2T 65 L2T HN30 HN30 H 0 0 N N N 56.584 -158.114 12.288 5.946 -0.139 0.771 HN30 L2T 66 L2T H31 H31 H 0 1 N N N 57.107 -156.650 21.795 -2.871 0.313 1.277 H31 L2T 67 L2T H32 H32 H 0 1 N N N 56.311 -157.584 23.936 -5.060 -0.653 1.834 H32 L2T 68 L2T H34 H34 H 0 1 N N N 55.415 -161.280 21.969 -6.805 1.333 -1.530 H34 L2T 69 L2T H35 H35 H 0 1 N N N 56.208 -160.341 19.821 -4.621 2.307 -2.096 H35 L2T 70 L2T H37 H37 H 0 1 N N N 55.312 -158.565 25.686 -8.519 1.161 -0.349 H37 L2T 71 L2T H37A H37A H 0 0 N N N 53.875 -158.673 24.563 -8.156 -0.250 -1.371 H37A L2T 72 L2T H39 H39 H 0 1 N N N 51.973 -158.974 25.601 -10.181 1.022 1.416 H39 L2T 73 L2T H40 H40 H 0 1 N N N 50.664 -160.081 27.393 -12.221 -0.091 2.228 H40 L2T 74 L2T H41 H41 H 0 1 N N N 51.793 -161.602 28.997 -12.807 -2.338 1.409 H41 L2T 75 L2T H42 H42 H 0 1 N N N 54.232 -161.999 28.810 -11.352 -3.472 -0.222 H42 L2T 76 L2T H43 H43 H 0 1 N N N 55.541 -160.904 27.018 -9.316 -2.355 -1.041 H43 L2T 77 L2T H44 H44 H 0 1 N N N 61.647 -158.796 15.699 1.563 4.306 -1.269 H44 L2T 78 L2T H44A H44A H 0 0 N N N 60.062 -158.266 15.041 1.528 5.354 0.169 H44A L2T 79 L2T H44B H44B H 0 0 N N N 61.027 -157.151 16.066 2.346 3.775 0.239 H44B L2T 80 L2T HL7 HL7 H 0 1 N N N 56.487 -159.971 8.935 7.203 -1.942 -1.116 HL7 L2T 81 L2T HL7A HL7A H 0 0 N N N 56.152 -161.188 10.213 7.676 -0.477 -2.009 HL7A L2T 82 L2T HL7B HL7B H 0 0 N N N 56.095 -159.436 10.605 8.736 -1.906 -2.019 HL7B L2T 83 # 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 L2T C6 C1 DOUB Y N 1 L2T C1 C8 SING N N 2 L2T C1 C2 SING Y N 3 L2T C3 C2 DOUB Y N 4 L2T C2 H2 SING N N 5 L2T C4 C3 SING Y N 6 L2T C3 H3 SING N N 7 L2T C5 C4 DOUB Y N 8 L2T C4 H4 SING N N 9 L2T C5 C6 SING Y N 10 L2T C5 H5 SING N N 11 L2T CL7 C6 SING N N 12 L2T C8 N30 SING N N 13 L2T C8 H8 SING N N 14 L2T C8 H8A SING N N 15 L2T C28 C9 SING N N 16 L2T C9 C35 DOUB Y N 17 L2T C9 C31 SING Y N 18 L2T N30 C10 SING N N 19 L2T O11 C10 DOUB N N 20 L2T C10 C12 SING N N 21 L2T C13 C12 SING N N 22 L2T C12 N14 SING N N 23 L2T C12 H12 SING N N 24 L2T C13 C15 SING N N 25 L2T C13 H13 SING N N 26 L2T C13 H13A SING N N 27 L2T N14 C16 SING N N 28 L2T N14 HN14 SING N N 29 L2T C15 C22 SING N N 30 L2T C15 H15 SING N N 31 L2T C15 H15A SING N N 32 L2T O17 C16 DOUB N N 33 L2T C16 C18 SING N N 34 L2T C20 C18 SING N N 35 L2T C18 N19 SING N N 36 L2T C18 H18 SING N N 37 L2T N19 C28 SING N N 38 L2T N19 HN19 SING N N 39 L2T C44 C20 SING N N 40 L2T C20 O21 SING N N 41 L2T C20 H20 SING N N 42 L2T O21 HO21 SING N N 43 L2T C24 C22 DOUB Y N 44 L2T C22 C23 SING Y N 45 L2T C23 C25 DOUB Y N 46 L2T C23 H23 SING N N 47 L2T C24 C27 SING Y N 48 L2T C24 H24 SING N N 49 L2T C26 C25 SING Y N 50 L2T C25 H25 SING N N 51 L2T C27 C26 DOUB Y N 52 L2T C26 H26 SING N N 53 L2T C27 H27 SING N N 54 L2T O29 C28 DOUB N N 55 L2T N30 HN30 SING N N 56 L2T C31 C32 DOUB Y N 57 L2T C31 H31 SING N N 58 L2T C32 C33 SING Y N 59 L2T C32 H32 SING N N 60 L2T C34 C33 DOUB Y N 61 L2T C33 O36 SING N N 62 L2T C35 C34 SING Y N 63 L2T C34 H34 SING N N 64 L2T C35 H35 SING N N 65 L2T O36 C37 SING N N 66 L2T C37 C38 SING N N 67 L2T C37 H37 SING N N 68 L2T C37 H37A SING N N 69 L2T C38 C39 DOUB Y N 70 L2T C38 C43 SING Y N 71 L2T C39 C40 SING Y N 72 L2T C39 H39 SING N N 73 L2T C40 C41 DOUB Y N 74 L2T C40 H40 SING N N 75 L2T C42 C41 SING Y N 76 L2T C41 H41 SING N N 77 L2T C43 C42 DOUB Y N 78 L2T C42 H42 SING N N 79 L2T C43 H43 SING N N 80 L2T C44 H44 SING N N 81 L2T C44 H44A SING N N 82 L2T C44 H44B SING N N 83 L2T CL7 HL7 SING N N 84 L2T CL7 HL7A SING N N 85 L2T CL7 HL7B SING N N 86 # 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 L2T SMILES ACDLabs 12.01 "O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)c3ccc(OCc2ccccc2)cc3)C(O)C)CCc4ccccc4" L2T SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C" L2T SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccccc4C" L2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4" L2T SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4" L2T InChI InChI 1.03 "InChI=1S/C36H39N3O5/c1-25-11-9-10-16-30(25)23-37-35(42)32(22-17-27-12-5-3-6-13-27)38-36(43)33(26(2)40)39-34(41)29-18-20-31(21-19-29)44-24-28-14-7-4-8-15-28/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1" L2T InChIKey InChI 1.03 PXUPYVNAOYVXDS-DJDPXSJISA-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 L2T "SYSTEMATIC NAME" ACDLabs 12.01 "4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide" L2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]amino]-1-oxo-butan-2-yl]-4-phenylmethoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L2T "Create component" 2010-10-19 RCSB L2T "Modify aromatic_flag" 2011-06-04 RCSB L2T "Modify descriptor" 2011-06-04 RCSB #