data_LZT # _chem_comp.id LZT _chem_comp.name "N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}-L-threoninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H39 N3 O6" _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 585.690 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZT _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 3MG6 _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 LZT C1 C1 C 0 1 Y N N 55.288 -159.628 21.670 6.738 -0.127 -0.057 C1 LZT 1 LZT C2 C2 C 0 1 Y N N 55.833 -159.523 22.927 6.965 -1.358 -0.635 C2 LZT 2 LZT C3 C3 C 0 1 Y N N 55.129 -159.983 24.020 8.168 -1.614 -1.282 C3 LZT 3 LZT O4 O4 O 0 1 N N N 55.757 -159.809 25.212 8.388 -2.827 -1.849 O4 LZT 4 LZT C5 C5 C 0 1 N N N 54.957 -160.320 26.255 9.646 -3.021 -2.498 C5 LZT 5 LZT C6 C6 C 0 1 Y N N 53.860 -160.574 23.866 9.147 -0.628 -1.349 C6 LZT 6 LZT C7 C7 C 0 1 Y N N 53.320 -160.695 22.582 8.932 0.593 -0.781 C7 LZT 7 LZT C8 C8 C 0 1 Y N N 54.047 -160.220 21.486 7.720 0.865 -0.123 C8 LZT 8 LZT C9 C9 C 0 1 N N N 53.811 -160.172 20.110 7.267 2.088 0.555 C9 LZT 9 LZT O10 O10 O 0 1 N N N 53.115 -160.965 19.485 7.899 3.117 0.663 O10 LZT 10 LZT C11 C11 C 0 1 N N N 54.584 -158.992 19.500 5.879 1.841 1.094 C11 LZT 11 LZT C12 C12 C 0 1 N N S 55.854 -159.246 20.304 5.535 0.401 0.688 C12 LZT 12 LZT C13 C13 C 0 1 N N N 56.815 -158.096 20.479 4.301 0.389 -0.215 C13 LZT 13 LZT C14 C14 C 0 1 N N N 61.470 -162.261 10.491 -11.289 -0.253 -2.115 C14 LZT 14 LZT C15 C15 C 0 1 Y N N 60.677 -160.949 10.591 -10.040 0.313 -1.491 C15 LZT 15 LZT C16 C16 C 0 1 Y N N 61.117 -159.921 11.435 -9.663 -0.081 -0.220 C16 LZT 16 LZT C17 C17 C 0 1 Y N N 60.389 -158.730 11.503 -8.517 0.438 0.353 C17 LZT 17 LZT C18 C18 C 0 1 Y N N 59.229 -158.581 10.738 -7.748 1.350 -0.344 C18 LZT 18 LZT C19 C19 C 0 1 Y N N 58.788 -159.604 9.899 -8.124 1.744 -1.615 C19 LZT 19 LZT C20 C20 C 0 1 Y N N 59.513 -160.789 9.830 -9.267 1.221 -2.190 C20 LZT 20 LZT C21 C21 C 0 1 N N N 58.428 -157.297 10.806 -6.498 1.916 0.281 C21 LZT 21 LZT N22 N22 N 0 1 N N N 57.636 -157.180 12.038 -5.355 1.064 -0.056 N22 LZT 22 LZT C23 C23 C 0 1 N N N 58.047 -156.418 13.048 -4.125 1.376 0.397 C23 LZT 23 LZT O24 O24 O 0 1 N N N 59.107 -155.777 13.063 -3.964 2.363 1.084 O24 LZT 24 LZT C25 C25 C 0 1 N N S 57.102 -156.380 14.235 -2.949 0.500 0.051 C25 LZT 25 LZT C26 C26 C 0 1 N N N 56.375 -155.029 14.246 -3.192 -0.914 0.585 C26 LZT 26 LZT N27 N27 N 0 1 N N N 57.921 -156.515 15.443 -1.735 1.049 0.658 N27 LZT 27 LZT C28 C28 C 0 1 N N N 55.486 -154.894 15.494 -2.058 -1.833 0.126 C28 LZT 28 LZT C29 C29 C 0 1 N N N 57.955 -157.616 16.194 -0.530 0.778 0.119 C29 LZT 29 LZT O30 O30 O 0 1 N N N 57.289 -158.630 15.997 -0.450 0.079 -0.869 O30 LZT 30 LZT C31 C31 C 0 1 N N S 58.913 -157.490 17.368 0.720 1.344 0.744 C31 LZT 31 LZT N32 N32 N 0 1 N N N 58.370 -158.005 18.637 1.890 0.907 -0.022 N32 LZT 32 LZT C33 C33 C 0 1 N N R 60.244 -158.135 17.030 0.647 2.872 0.737 C33 LZT 33 LZT O34 O34 O 0 1 N N N 61.094 -158.015 18.172 0.419 3.332 -0.597 O34 LZT 34 LZT C35 C35 C 0 1 N N N 60.921 -157.422 15.861 1.966 3.448 1.256 C35 LZT 35 LZT C36 C36 C 0 1 Y N N 54.267 -155.804 15.411 -2.297 -3.225 0.652 C36 LZT 36 LZT C37 C37 C 0 1 Y N N 53.341 -155.637 14.388 -1.794 -3.594 1.886 C37 LZT 37 LZT C38 C38 C 0 1 Y N N 54.092 -156.803 16.365 -3.024 -4.132 -0.097 C38 LZT 38 LZT C39 C39 C 0 1 Y N N 52.217 -156.469 14.320 -2.013 -4.871 2.368 C39 LZT 39 LZT C40 C40 C 0 1 Y N N 52.030 -157.472 15.272 -2.735 -5.779 1.616 C40 LZT 40 LZT C41 C41 C 0 1 Y N N 52.969 -157.632 16.294 -3.243 -5.408 0.386 C41 LZT 41 LZT C42 C42 C 0 1 N N N 57.253 -157.514 19.161 3.097 0.839 0.572 C42 LZT 42 LZT O43 O43 O 0 1 N N N 56.577 -156.629 18.648 3.216 1.138 1.742 O43 LZT 43 LZT H2 H2 H 0 1 N N N 56.810 -159.082 23.059 6.207 -2.125 -0.585 H2 LZT 44 LZT H5 H5 H 0 1 N N N 55.471 -160.176 27.217 9.692 -4.030 -2.907 H5 LZT 45 LZT H5A H5A H 0 1 N N N 53.994 -159.789 26.272 9.755 -2.296 -3.305 H5A LZT 46 LZT H5B H5B H 0 1 N N N 54.782 -161.393 26.090 10.452 -2.885 -1.776 H5B LZT 47 LZT H6 H6 H 0 1 N N N 53.312 -160.928 24.727 10.080 -0.830 -1.853 H6 LZT 48 LZT H7 H7 H 0 1 N N N 52.351 -161.151 22.438 9.696 1.354 -0.836 H7 LZT 49 LZT H11 H11 H 0 1 N N N 54.713 -159.041 18.409 5.871 1.944 2.179 H11 LZT 50 LZT H11A H11A H 0 0 N N N 54.124 -158.006 19.665 5.170 2.536 0.643 H11A LZT 51 LZT H12 H12 H 0 1 N N N 56.473 -159.987 19.777 5.356 -0.206 1.576 H12 LZT 52 LZT H13 H13 H 0 1 N N N 56.315 -157.308 21.061 4.459 1.066 -1.055 H13 LZT 53 LZT H13A H13A H 0 0 N N N 57.704 -158.461 21.013 4.134 -0.621 -0.590 H13A LZT 54 LZT H14 H14 H 0 1 N N N 62.220 -162.176 9.691 -12.140 0.381 -1.865 H14 LZT 55 LZT H14A H14A H 0 0 N N N 61.975 -162.458 11.448 -11.170 -0.289 -3.198 H14A LZT 56 LZT H14B H14B H 0 0 N N N 60.782 -163.088 10.262 -11.462 -1.260 -1.736 H14B LZT 57 LZT H16 H16 H 0 1 N N N 62.011 -160.048 12.028 -10.264 -0.794 0.325 H16 LZT 58 LZT H17 H17 H 0 1 N N N 60.722 -157.927 12.145 -8.224 0.131 1.346 H17 LZT 59 LZT H19 H19 H 0 1 N N N 57.892 -159.477 9.309 -7.523 2.457 -2.159 H19 LZT 60 LZT H20 H20 H 0 1 N N N 59.177 -161.589 9.187 -9.559 1.525 -3.184 H20 LZT 61 LZT H21 H21 H 0 1 N N N 59.128 -156.450 10.763 -6.326 2.922 -0.100 H21 LZT 62 LZT H21A H21A H 0 0 N N N 57.739 -157.273 9.949 -6.618 1.952 1.363 H21A LZT 63 LZT HN22 HN22 H 0 0 N N N 56.774 -157.681 12.119 -5.484 0.274 -0.605 HN22 LZT 64 LZT H25 H25 H 0 1 N N N 56.355 -157.186 14.183 -2.829 0.463 -1.032 H25 LZT 65 LZT H26 H26 H 0 1 N N N 57.121 -154.221 14.249 -3.223 -0.890 1.674 H26 LZT 66 LZT H26A H26A H 0 0 N N N 55.745 -154.954 13.348 -4.141 -1.289 0.202 H26A LZT 67 LZT HN27 HN27 H 0 0 N N N 58.486 -155.738 15.719 -1.798 1.608 1.448 HN27 LZT 68 LZT H28 H28 H 0 1 N N N 56.075 -155.170 16.381 -2.027 -1.857 -0.963 H28 LZT 69 LZT H28A H28A H 0 0 N N N 55.145 -153.851 15.576 -1.109 -1.458 0.509 H28A LZT 70 LZT H31 H31 H 0 1 N N N 59.065 -156.414 17.536 0.805 0.989 1.771 H31 LZT 71 LZT HN32 HN32 H 0 0 N N N 58.853 -158.740 19.114 1.795 0.667 -0.957 HN32 LZT 72 LZT H33 H33 H 0 1 N N N 60.071 -159.186 16.754 -0.170 3.200 1.379 H33 LZT 73 LZT HO34 HO34 H 0 0 N N N 61.936 -158.413 17.984 0.361 4.294 -0.677 HO34 LZT 74 LZT H35 H35 H 0 1 N N N 61.881 -157.911 15.639 1.914 4.537 1.251 H35 LZT 75 LZT H35A H35A H 0 0 N N N 60.271 -157.472 14.975 2.140 3.097 2.273 H35A LZT 76 LZT H35B H35B H 0 0 N N N 61.098 -156.369 16.127 2.783 3.120 0.614 H35B LZT 77 LZT H37 H37 H 0 1 N N N 53.488 -154.866 13.646 -1.230 -2.885 2.473 H37 LZT 78 LZT H38 H38 H 0 1 N N N 54.818 -156.936 17.153 -3.421 -3.842 -1.059 H38 LZT 79 LZT H39 H39 H 0 1 N N N 51.494 -156.334 13.530 -1.619 -5.159 3.331 H39 LZT 80 LZT H40 H40 H 0 1 N N N 51.167 -158.119 15.219 -2.905 -6.777 1.993 H40 LZT 81 LZT H41 H41 H 0 1 N N N 52.826 -158.403 17.036 -3.808 -6.118 -0.201 H41 LZT 82 # 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 LZT C12 C1 SING N N 1 LZT C8 C1 DOUB Y N 2 LZT C1 C2 SING Y N 3 LZT C2 C3 DOUB Y N 4 LZT C2 H2 SING N N 5 LZT C6 C3 SING Y N 6 LZT C3 O4 SING N N 7 LZT O4 C5 SING N N 8 LZT C5 H5 SING N N 9 LZT C5 H5A SING N N 10 LZT C5 H5B SING N N 11 LZT C7 C6 DOUB Y N 12 LZT C6 H6 SING N N 13 LZT C8 C7 SING Y N 14 LZT C7 H7 SING N N 15 LZT C9 C8 SING N N 16 LZT O10 C9 DOUB N N 17 LZT C11 C9 SING N N 18 LZT C11 C12 SING N N 19 LZT C11 H11 SING N N 20 LZT C11 H11A SING N N 21 LZT C12 C13 SING N N 22 LZT C12 H12 SING N N 23 LZT C42 C13 SING N N 24 LZT C13 H13 SING N N 25 LZT C13 H13A SING N N 26 LZT C14 C15 SING N N 27 LZT C14 H14 SING N N 28 LZT C14 H14A SING N N 29 LZT C14 H14B SING N N 30 LZT C20 C15 DOUB Y N 31 LZT C15 C16 SING Y N 32 LZT C16 C17 DOUB Y N 33 LZT C16 H16 SING N N 34 LZT C18 C17 SING Y N 35 LZT C17 H17 SING N N 36 LZT C19 C18 DOUB Y N 37 LZT C18 C21 SING N N 38 LZT C20 C19 SING Y N 39 LZT C19 H19 SING N N 40 LZT C20 H20 SING N N 41 LZT C21 N22 SING N N 42 LZT C21 H21 SING N N 43 LZT C21 H21A SING N N 44 LZT N22 C23 SING N N 45 LZT N22 HN22 SING N N 46 LZT C23 O24 DOUB N N 47 LZT C23 C25 SING N N 48 LZT C25 C26 SING N N 49 LZT C25 N27 SING N N 50 LZT C25 H25 SING N N 51 LZT C26 C28 SING N N 52 LZT C26 H26 SING N N 53 LZT C26 H26A SING N N 54 LZT N27 C29 SING N N 55 LZT N27 HN27 SING N N 56 LZT C36 C28 SING N N 57 LZT C28 H28 SING N N 58 LZT C28 H28A SING N N 59 LZT O30 C29 DOUB N N 60 LZT C29 C31 SING N N 61 LZT C33 C31 SING N N 62 LZT C31 N32 SING N N 63 LZT C31 H31 SING N N 64 LZT N32 C42 SING N N 65 LZT N32 HN32 SING N N 66 LZT C35 C33 SING N N 67 LZT C33 O34 SING N N 68 LZT C33 H33 SING N N 69 LZT O34 HO34 SING N N 70 LZT C35 H35 SING N N 71 LZT C35 H35A SING N N 72 LZT C35 H35B SING N N 73 LZT C37 C36 DOUB Y N 74 LZT C36 C38 SING Y N 75 LZT C39 C37 SING Y N 76 LZT C37 H37 SING N N 77 LZT C41 C38 DOUB Y N 78 LZT C38 H38 SING N N 79 LZT C39 C40 DOUB Y N 80 LZT C39 H39 SING N N 81 LZT C40 C41 SING Y N 82 LZT C40 H40 SING N N 83 LZT C41 H41 SING N N 84 LZT O43 C42 DOUB N N 85 # 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 LZT SMILES ACDLabs 12.01 "O=C(NCc1ccc(cc1)C)C(NC(=O)C(NC(=O)CC3c2cc(OC)ccc2C(=O)C3)C(O)C)CCc4ccccc4" LZT SMILES_CANONICAL CACTVS 3.370 "COc1ccc2C(=O)C[C@@H](CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4)c2c1" LZT SMILES CACTVS 3.370 "COc1ccc2C(=O)C[CH](CC(=O)N[CH]([CH](C)O)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccc(C)cc4)c2c1" LZT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C[C@@H]3CC(=O)c4c3cc(cc4)OC" LZT SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)CC3CC(=O)c4c3cc(cc4)OC" LZT InChI InChI 1.03 "InChI=1S/C34H39N3O6/c1-21-9-11-24(12-10-21)20-35-33(41)29(16-13-23-7-5-4-6-8-23)36-34(42)32(22(2)38)37-31(40)18-25-17-30(39)27-15-14-26(43-3)19-28(25)27/h4-12,14-15,19,22,25,29,32,38H,13,16-18,20H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t22-,25+,29+,32+/m1/s1" LZT InChIKey InChI 1.03 XTNVDVZDMWYKHD-TWQSKLGKSA-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 LZT "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-L-threoninamide" LZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[(2S,3R)-3-hydroxy-2-[2-[(1S)-6-methoxy-3-oxo-1,2-dihydroinden-1-yl]ethanoylamino]butanoyl]amino]-N-[(4-methylphenyl)methyl]-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 LZT "Create component" 2010-10-19 RCSB LZT "Modify aromatic_flag" 2011-06-04 RCSB LZT "Modify descriptor" 2011-06-04 RCSB #