data_LDZ # _chem_comp.id LDZ _chem_comp.name "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-L-leucinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H41 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-13 _chem_comp.pdbx_modified_date 2012-08-31 _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 475.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDZ _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 3VL0 _chem_comp.pdbx_subcomponent_list "PHQ LEU LEU LCZ" _chem_comp.pdbx_processing_site PDBJ # 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 LDZ C4 C4 C 0 1 Y N N 44.930 -135.533 50.552 -7.834 0.336 0.932 C1 PHQ 1 LDZ C5 C5 C 0 1 Y N N 43.863 -134.598 50.519 -8.909 -0.369 1.439 C2 PHQ 2 LDZ C6 C6 C 0 1 Y N N 42.546 -135.006 50.868 -9.221 -1.615 0.928 C3 PHQ 3 LDZ C1 C1 C 0 1 Y N N 42.295 -136.342 51.248 -8.458 -2.156 -0.090 C4 PHQ 4 LDZ C2 C2 C 0 1 Y N N 43.355 -137.263 51.279 -7.383 -1.450 -0.597 C5 PHQ 5 LDZ C3 C3 C 0 1 Y N N 44.675 -136.861 50.928 -7.070 -0.205 -0.086 C6 PHQ 6 LDZ C7 C7 C 0 1 N N N 45.739 -137.913 51.023 -5.901 0.566 -0.642 C7 PHQ 7 LDZ O8 O8 O 0 1 N N N 46.489 -137.515 52.195 -4.702 0.234 0.106 O12 PHQ 8 LDZ C9 C9 C 0 1 N N N 47.409 -138.265 52.794 -3.560 0.843 -0.268 C14 PHQ 9 LDZ O31 O31 O 0 1 N N N 47.662 -139.408 52.411 -3.566 1.630 -1.193 O15 PHQ 10 LDZ N10 N10 N 0 1 N N N 47.961 -137.746 53.936 -2.411 0.579 0.385 N LEU 11 LDZ C11 C11 C 0 1 N N S 48.772 -138.640 54.730 -1.150 1.155 -0.089 CA LEU 12 LDZ C12 C12 C 0 1 N N N 47.588 -138.958 55.680 -0.008 0.250 0.297 C LEU 13 LDZ O32 O32 O 0 1 N N N 46.540 -138.339 55.504 -0.153 -0.566 1.182 O LEU 14 LDZ C30 C30 C 0 1 N N N 49.800 -137.849 55.535 -0.947 2.532 0.547 CB LEU 15 LDZ C31 C31 C 0 1 N N N 51.041 -137.480 54.726 0.290 3.196 -0.059 CG LEU 16 LDZ C32 C32 C 0 1 N N N 51.970 -136.674 55.636 0.033 3.500 -1.536 CD1 LEU 17 LDZ C33 C33 C 0 1 N N N 51.787 -138.743 54.286 0.586 4.499 0.686 CD2 LEU 18 LDZ N13 N13 N 0 1 N N N 47.569 -139.840 56.684 1.174 0.348 -0.343 N LEU 19 LDZ C14 C14 C 0 1 N N S 46.264 -139.875 57.400 2.247 -0.604 -0.047 CA LEU 20 LDZ C15 C15 C 0 1 N N N 46.558 -139.912 58.838 3.579 0.024 -0.369 C LEU 21 LDZ O34 O34 O 0 1 N N N 47.701 -139.952 59.241 3.626 1.156 -0.803 O LEU 22 LDZ C24 C24 C 0 1 N N N 45.396 -141.135 57.034 2.060 -1.864 -0.895 CB LEU 23 LDZ C25 C25 C 0 1 N N N 44.936 -141.223 55.545 0.767 -2.570 -0.480 CG LEU 24 LDZ C26 C26 C 0 1 N N N 44.128 -142.511 55.343 0.515 -3.759 -1.409 CD1 LEU 25 LDZ C27 C27 C 0 1 N N N 44.014 -140.042 55.181 0.897 -3.067 0.961 CD2 LEU 26 LDZ N16 N16 N 0 1 N N N 45.527 -139.873 59.666 4.717 -0.672 -0.175 N LCZ 27 LDZ C17 C17 C 0 1 N N S 45.712 -139.873 61.088 6.011 -0.061 -0.488 CA LCZ 28 LDZ C22 C22 C 0 1 N N N 45.183 -141.203 61.607 6.315 -0.251 -1.952 C LCZ 29 LDZ C18 C18 C 0 1 N N N 44.977 -138.650 61.684 7.105 -0.725 0.350 CB LCZ 30 LDZ C19 C19 C 0 1 N N N 45.563 -137.323 61.122 6.849 -0.450 1.834 CG LCZ 31 LDZ C20 C20 C 0 1 N N N 44.818 -136.130 61.700 7.852 -1.237 2.679 CD1 LCZ 32 LDZ C21 C21 C 0 1 N N N 47.042 -137.172 61.489 7.011 1.046 2.110 CD2 LCZ 33 LDZ O33 O33 O 0 1 N N N 43.860 -141.442 61.108 5.532 -0.836 -2.660 O LCZ 34 LDZ H3 H3 H 0 1 N N N 45.931 -135.225 50.290 -7.593 1.312 1.328 H1 PHQ 35 LDZ H4 H4 H 0 1 N N N 44.051 -133.575 50.228 -9.506 0.054 2.234 H2 PHQ 36 LDZ H5 H5 H 0 1 N N N 41.736 -134.292 50.842 -10.061 -2.166 1.324 H3 PHQ 37 LDZ H1 H1 H 0 1 N N N 41.295 -136.654 51.513 -8.701 -3.129 -0.488 H4 PHQ 38 LDZ H2 H2 H 0 1 N N N 43.167 -138.285 51.572 -6.786 -1.873 -1.392 H5 PHQ 39 LDZ H6 H6 H 0 1 N N N 45.297 -138.911 51.157 -5.759 0.305 -1.691 H71 PHQ 40 LDZ H7 H7 H 0 1 N N N 46.377 -137.912 50.127 -6.098 1.635 -0.558 H72 PHQ 41 LDZ H8 H8 H 0 1 N N N 47.810 -136.795 54.206 -2.419 0.008 1.169 H LEU 42 LDZ H9 H9 H 0 1 N N N 49.178 -139.518 54.207 -1.183 1.257 -1.173 HA LEU 43 LDZ H34 H34 H 0 1 N N N 50.112 -138.457 56.397 -1.823 3.152 0.357 HB2 LEU 44 LDZ H35 H35 H 0 1 N N N 49.327 -136.922 55.892 -0.809 2.418 1.623 HB3 LEU 45 LDZ H36 H36 H 0 1 N N N 50.758 -136.882 53.847 1.144 2.525 0.031 HG LEU 46 LDZ H37 H37 H 0 1 N N N 51.457 -135.759 55.967 -0.779 4.222 -1.623 HD11 LEU 47 LDZ H38 H38 H 0 1 N N N 52.240 -137.280 56.513 0.937 3.914 -1.985 HD12 LEU 48 LDZ H39 H39 H 0 1 N N N 52.881 -136.403 55.082 -0.241 2.581 -2.054 HD13 LEU 49 LDZ H40 H40 H 0 1 N N N 52.677 -138.460 53.705 0.769 4.283 1.738 HD21 LEU 50 LDZ H41 H41 H 0 1 N N N 52.095 -139.315 55.174 1.467 4.973 0.254 HD22 LEU 51 LDZ H42 H42 H 0 1 N N N 51.124 -139.362 53.663 -0.268 5.171 0.596 HD23 LEU 52 LDZ H10 H10 H 0 1 N N N 48.349 -140.416 56.929 1.314 1.048 -0.999 H LEU 53 LDZ H11 H11 H 0 1 N N N 45.686 -138.971 57.159 2.217 -0.869 1.010 HA LEU 54 LDZ H25 H25 H 0 1 N N N 44.496 -141.122 57.667 2.001 -1.588 -1.947 HB2 LEU 55 LDZ H26 H26 H 0 1 N N N 45.990 -142.033 57.259 2.905 -2.535 -0.741 HB3 LEU 56 LDZ H27 H27 H 0 1 N N N 45.817 -141.226 54.886 -0.067 -1.871 -0.549 HG LEU 57 LDZ H28 H28 H 0 1 N N N 44.754 -143.380 55.593 1.348 -4.458 -1.339 HD11 LEU 58 LDZ H29 H29 H 0 1 N N N 43.244 -142.495 55.997 -0.406 -4.262 -1.113 HD12 LEU 59 LDZ H30 H30 H 0 1 N N N 43.806 -142.581 54.293 0.422 -3.405 -2.435 HD13 LEU 60 LDZ H31 H31 H 0 1 N N N 44.559 -139.096 55.313 1.731 -3.766 1.031 HD21 LEU 61 LDZ H32 H32 H 0 1 N N N 43.694 -140.137 54.133 1.077 -2.220 1.623 HD22 LEU 62 LDZ H33 H33 H 0 1 N N N 43.131 -140.051 55.837 -0.023 -3.570 1.257 HD23 LEU 63 LDZ H12 H12 H 0 1 N N N 44.600 -139.843 59.293 4.679 -1.577 0.172 HN1 LCZ 64 LDZ H13 H13 H 0 1 N N N 46.782 -139.794 61.332 5.975 1.004 -0.260 HA LCZ 65 LDZ H23 H23 H 0 1 N N N 45.727 -141.871 62.258 7.234 0.137 -2.367 HC2 LCZ 66 LDZ H14 H14 H 0 1 N N N 43.909 -138.710 61.426 7.095 -1.801 0.174 HB1 LCZ 67 LDZ H15 H15 H 0 1 N N N 45.091 -138.659 62.778 8.076 -0.319 0.068 HB2 LCZ 68 LDZ H16 H16 H 0 1 N N N 45.459 -137.323 60.027 5.835 -0.759 2.091 HG LCZ 69 LDZ H17 H17 H 0 1 N N N 43.749 -136.210 61.453 7.615 -1.110 3.736 HD11 LCZ 70 LDZ H18 H18 H 0 1 N N N 44.941 -136.115 62.793 7.796 -2.294 2.419 HD12 LCZ 71 LDZ H19 H19 H 0 1 N N N 45.225 -135.202 61.273 8.859 -0.868 2.485 HD13 LCZ 72 LDZ H20 H20 H 0 1 N N N 47.427 -136.227 61.079 6.297 1.607 1.508 HD21 LCZ 73 LDZ H21 H21 H 0 1 N N N 47.149 -137.167 62.584 6.829 1.242 3.167 HD22 LCZ 74 LDZ H22 H22 H 0 1 N N N 47.612 -138.014 61.068 8.025 1.355 1.853 HD23 LCZ 75 # 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 LDZ C5 C4 DOUB Y N 1 LDZ C5 C6 SING Y N 2 LDZ C4 C3 SING Y N 3 LDZ C6 C1 DOUB Y N 4 LDZ C3 C7 SING N N 5 LDZ C3 C2 DOUB Y N 6 LDZ C7 O8 SING N N 7 LDZ C1 C2 SING Y N 8 LDZ O8 C9 SING N N 9 LDZ O31 C9 DOUB N N 10 LDZ C9 N10 SING N N 11 LDZ N10 C11 SING N N 12 LDZ C33 C31 SING N N 13 LDZ C31 C30 SING N N 14 LDZ C31 C32 SING N N 15 LDZ C11 C30 SING N N 16 LDZ C11 C12 SING N N 17 LDZ C27 C25 SING N N 18 LDZ C26 C25 SING N N 19 LDZ O32 C12 DOUB N N 20 LDZ C25 C24 SING N N 21 LDZ C12 N13 SING N N 22 LDZ N13 C14 SING N N 23 LDZ C24 C14 SING N N 24 LDZ C14 C15 SING N N 25 LDZ C15 O34 DOUB N N 26 LDZ C15 N16 SING N N 27 LDZ N16 C17 SING N N 28 LDZ C17 C22 SING N N 29 LDZ C17 C18 SING N N 30 LDZ O33 C22 DOUB N N 31 LDZ C19 C21 SING N N 32 LDZ C19 C18 SING N N 33 LDZ C19 C20 SING N N 34 LDZ C1 H1 SING N N 35 LDZ C2 H2 SING N N 36 LDZ C4 H3 SING N N 37 LDZ C5 H4 SING N N 38 LDZ C6 H5 SING N N 39 LDZ C7 H6 SING N N 40 LDZ C7 H7 SING N N 41 LDZ N10 H8 SING N N 42 LDZ C11 H9 SING N N 43 LDZ N13 H10 SING N N 44 LDZ C14 H11 SING N N 45 LDZ N16 H12 SING N N 46 LDZ C17 H13 SING N N 47 LDZ C18 H14 SING N N 48 LDZ C18 H15 SING N N 49 LDZ C19 H16 SING N N 50 LDZ C20 H17 SING N N 51 LDZ C20 H18 SING N N 52 LDZ C20 H19 SING N N 53 LDZ C21 H20 SING N N 54 LDZ C21 H21 SING N N 55 LDZ C21 H22 SING N N 56 LDZ C22 H23 SING N N 57 LDZ C24 H25 SING N N 58 LDZ C24 H26 SING N N 59 LDZ C25 H27 SING N N 60 LDZ C26 H28 SING N N 61 LDZ C26 H29 SING N N 62 LDZ C26 H30 SING N N 63 LDZ C27 H31 SING N N 64 LDZ C27 H32 SING N N 65 LDZ C27 H33 SING N N 66 LDZ C30 H34 SING N N 67 LDZ C30 H35 SING N N 68 LDZ C31 H36 SING N N 69 LDZ C32 H37 SING N N 70 LDZ C32 H38 SING N N 71 LDZ C32 H39 SING N N 72 LDZ C33 H40 SING N N 73 LDZ C33 H41 SING N N 74 LDZ C33 H42 SING N N 75 # 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 LDZ SMILES ACDLabs 12.01 "O=CC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C" LDZ InChI InChI 1.03 "InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1" LDZ InChIKey InChI 1.03 TZYWCYJVHRLUCT-VABKMULXSA-N LDZ SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O" LDZ SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)C=O" LDZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" LDZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1" # 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 LDZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-L-leucinamide" LDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LDZ "Create component" 2012-02-13 PDBJ LDZ "Initial release" 2012-08-31 RCSB #