data_2LV # _chem_comp.id 2LV _chem_comp.name "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H48 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PHQ-Leu-Leu-Leu-ketoamide, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 596.757 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LV _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 4NO8 _chem_comp.pdbx_subcomponent_list "PHQ LEU LEU L3O ANL" _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 2LV C7 C7 C 0 1 N N N 10.891 -137.120 22.014 -5.525 -0.475 0.593 C1 PHQ 1 2LV O8 O8 O 0 1 N N N 11.371 -138.232 21.784 -5.510 -1.201 1.568 O1 PHQ 2 2LV O6 O6 O 0 1 N N N 11.168 -136.475 23.187 -6.698 -0.103 0.048 O2 PHQ 3 2LV C5 C5 C 0 1 N N N 12.554 -136.417 23.576 -7.906 -0.608 0.677 C2 PHQ 4 2LV C4 C4 C 0 1 Y N N 12.645 -136.554 24.966 -9.112 -0.091 -0.065 C3 PHQ 5 2LV C3 C3 C 0 1 Y N N 12.296 -137.764 25.571 -9.636 -0.814 -1.121 C4 PHQ 6 2LV C2 C2 C 0 1 Y N N 12.381 -137.915 26.955 -10.742 -0.340 -1.801 C5 PHQ 7 2LV C1 C1 C 0 1 Y N N 12.817 -136.850 27.742 -11.324 0.856 -1.426 C6 PHQ 8 2LV C43 C43 C 0 1 Y N N 13.166 -135.640 27.144 -10.800 1.579 -0.370 C7 PHQ 9 2LV C42 C42 C 0 1 Y N N 13.081 -135.490 25.759 -9.697 1.102 0.314 C8 PHQ 10 2LV N9 N9 N 0 1 N N N 10.061 -136.541 21.126 -4.366 -0.036 0.062 N LEU 11 2LV C10 C10 C 0 1 N N S 9.691 -137.197 19.859 -3.089 -0.440 0.655 CA LEU 12 2LV C15 C15 C 0 1 N N N 10.781 -137.012 18.806 -2.037 0.589 0.332 C LEU 13 2LV O41 O41 O 0 1 N N N 11.462 -135.989 18.765 -2.326 1.564 -0.329 O LEU 14 2LV C11 C11 C 0 1 N N N 8.399 -136.593 19.292 -2.668 -1.796 0.085 CB LEU 15 2LV C12 C12 C 0 1 N N N 7.214 -136.771 20.248 -3.672 -2.866 0.519 CG LEU 16 2LV C13 C13 C 0 1 N N N 5.953 -136.228 19.570 -3.322 -4.196 -0.152 CD1 LEU 17 2LV C14 C14 C 0 1 N N N 7.004 -138.247 20.605 -3.616 -3.031 2.039 CD2 LEU 18 2LV N16 N16 N 0 1 N N N 10.883 -138.038 17.948 -0.775 0.426 0.777 N LEU 19 2LV C17 C17 C 0 1 N N S 11.836 -138.063 16.833 0.271 1.368 0.372 CA LEU 20 2LV C22 C22 C 0 1 N N N 11.004 -138.086 15.554 1.602 0.660 0.349 C LEU 21 2LV O23 O23 O 0 1 N N N 9.998 -138.789 15.489 1.739 -0.393 0.936 O LEU 22 2LV C18 C18 C 0 1 N N N 12.689 -139.337 16.929 0.328 2.527 1.369 CB LEU 23 2LV C19 C19 C 0 1 N N N 14.159 -138.990 17.194 1.329 3.575 0.876 CG LEU 24 2LV C20 C20 C 0 1 N N N 14.339 -138.476 18.633 0.826 4.183 -0.434 CD1 LEU 25 2LV C21 C21 C 0 1 N N N 15.012 -140.247 16.978 1.473 4.676 1.928 CD2 LEU 26 2LV C30 C30 C 0 1 N N S 11.229 -138.366 12.329 5.049 1.442 -0.658 CZ L3O 27 2LV O31 O31 O 0 1 N N N 10.760 -139.623 12.823 4.880 2.099 -1.916 OZ L3O 28 2LV C25 C25 C 0 1 N N S 10.698 -137.259 13.272 3.899 0.458 -0.438 CA L3O 29 2LV C26 C26 C 0 1 N N N 10.803 -135.898 12.610 3.818 -0.506 -1.624 CB L3O 30 2LV C27 C27 C 0 1 N N N 10.264 -134.797 13.563 2.750 -1.566 -1.348 CG L3O 31 2LV C28 C28 C 0 1 N N N 10.154 -133.506 12.788 2.582 -2.454 -2.583 CD1 L3O 32 2LV C29 C29 C 0 1 N N N 8.881 -135.094 14.110 3.181 -2.425 -0.158 CD2 L3O 33 2LV N24 N24 N 0 1 N N N 11.430 -137.302 14.551 2.639 1.197 -0.323 N L3O 34 2LV C32 C32 C 0 1 N N N 12.778 -138.409 12.293 6.358 0.694 -0.654 C L3O 35 2LV O33 O33 O 0 1 N N N 13.438 -137.374 12.205 7.032 0.646 -1.661 O L3O 36 2LV C35 C35 C 0 1 Y N N 14.631 -139.846 12.309 8.041 -0.522 0.506 C1 ANL 37 2LV C36 C36 C 0 1 Y N N 15.478 -139.206 11.394 8.238 -1.683 1.244 C2 ANL 38 2LV C37 C37 C 0 1 Y N N 16.849 -139.457 11.416 9.486 -2.274 1.278 C3 ANL 39 2LV C38 C38 C 0 1 Y N N 17.381 -140.356 12.340 10.539 -1.712 0.580 C4 ANL 40 2LV C39 C39 C 0 1 Y N N 16.540 -141.002 13.246 10.346 -0.556 -0.156 C5 ANL 41 2LV C40 C40 C 0 1 Y N N 15.171 -140.750 13.224 9.099 0.036 -0.200 C6 ANL 42 2LV N34 N34 N 0 1 N N N 13.305 -139.655 12.334 6.779 0.079 0.469 N ANL 43 2LV H1 H1 H 0 1 N N N 13.108 -137.233 23.088 -7.902 -1.698 0.649 H21 PHQ 44 2LV H2 H2 H 0 1 N N N 12.982 -135.450 23.272 -7.945 -0.271 1.712 H22 PHQ 45 2LV H19 H19 H 0 1 N N N 11.958 -138.589 24.962 -9.181 -1.749 -1.414 H41 PHQ 46 2LV H20 H20 H 0 1 N N N 12.110 -138.854 27.415 -11.151 -0.904 -2.626 H51 PHQ 47 2LV H21 H21 H 0 1 N N N 12.884 -136.962 28.814 -12.188 1.227 -1.957 H61 PHQ 48 2LV H22 H22 H 0 1 N N N 13.503 -134.816 27.755 -11.255 2.513 -0.077 H71 PHQ 49 2LV H23 H23 H 0 1 N N N 13.352 -134.551 25.300 -9.290 1.664 1.141 H81 PHQ 50 2LV H24 H24 H 0 1 N N N 9.684 -135.638 21.332 -4.378 0.546 -0.714 H LEU 51 2LV H3 H3 H 0 1 N N N 9.537 -138.273 20.029 -3.200 -0.520 1.737 HA LEU 52 2LV H25 H25 H 0 1 N N N 8.556 -135.518 19.117 -2.644 -1.741 -1.003 HB2 LEU 53 2LV H26 H26 H 0 1 N N N 8.164 -137.089 18.339 -1.677 -2.055 0.458 HB3 LEU 54 2LV H27 H27 H 0 1 N N N 7.404 -136.200 21.169 -4.676 -2.563 0.223 HG LEU 55 2LV H4 H4 H 0 1 N N N 5.092 -136.349 20.244 -2.318 -4.499 0.144 HD11 LEU 56 2LV H5 H5 H 0 1 N N N 6.091 -135.161 19.339 -4.037 -4.958 0.157 HD12 LEU 57 2LV H6 H6 H 0 1 N N N 5.769 -136.784 18.639 -3.362 -4.078 -1.235 HD13 LEU 58 2LV H28 H28 H 0 1 N N N 6.149 -138.341 21.290 -2.612 -3.334 2.335 HD21 LEU 59 2LV H29 H29 H 0 1 N N N 6.804 -138.821 19.688 -3.866 -2.084 2.517 HD22 LEU 60 2LV H30 H30 H 0 1 N N N 7.909 -138.639 21.092 -4.332 -3.793 2.348 HD23 LEU 61 2LV H31 H31 H 0 1 N N N 10.279 -138.825 18.075 -0.561 -0.314 1.366 H LEU 62 2LV H7 H7 H 0 1 N N N 12.484 -137.174 16.848 0.048 1.754 -0.622 HA LEU 63 2LV H32 H32 H 0 1 N N N 12.312 -139.962 17.752 -0.660 2.980 1.455 HB2 LEU 64 2LV H33 H33 H 0 1 N N N 12.615 -139.893 15.983 0.643 2.154 2.343 HB3 LEU 65 2LV H34 H34 H 0 1 N N N 14.480 -138.209 16.489 2.297 3.102 0.709 HG LEU 66 2LV H8 H8 H 0 1 N N N 15.398 -138.232 18.806 -0.102 4.726 -0.251 HD11 LEU 67 2LV H9 H9 H 0 1 N N N 13.726 -137.574 18.779 1.576 4.869 -0.828 HD12 LEU 68 2LV H10 H10 H 0 1 N N N 14.021 -139.254 19.343 0.645 3.389 -1.158 HD13 LEU 69 2LV H11 H11 H 0 1 N N N 16.070 -140.010 17.166 1.831 4.243 2.862 HD21 LEU 70 2LV H12 H12 H 0 1 N N N 14.685 -141.036 17.671 2.186 5.423 1.577 HD22 LEU 71 2LV H13 H13 H 0 1 N N N 14.893 -140.597 15.942 0.505 5.149 2.095 HD23 LEU 72 2LV H41 H41 H 0 1 N N N 10.852 -138.183 11.312 5.051 2.183 0.142 HZ L3O 73 2LV H42 H42 H 0 1 N N N 10.463 -139.520 13.719 4.869 1.500 -2.674 HA L3O 74 2LV H36 H36 H 0 1 N N N 9.635 -137.465 13.467 4.074 -0.107 0.477 HB L3O 75 2LV H14 H14 H 0 1 N N N 11.857 -135.689 12.372 3.556 0.048 -2.526 HB1C L3O 76 2LV H15 H15 H 0 1 N N N 10.211 -135.898 11.683 4.784 -0.991 -1.765 HB2C L3O 77 2LV H35 H35 H 0 1 N N N 12.250 -136.743 14.672 2.552 2.072 -0.731 HN1 L3O 78 2LV H37 H37 H 0 1 N N N 10.969 -134.668 14.397 1.803 -1.077 -1.121 HG L3O 79 2LV H16 H16 H 0 1 N N N 9.773 -132.713 13.448 3.530 -2.943 -2.811 HD11 L3O 80 2LV H17 H17 H 0 1 N N N 11.146 -133.221 12.408 1.821 -3.209 -2.387 HD12 L3O 81 2LV H18 H18 H 0 1 N N N 9.463 -133.643 11.943 2.276 -1.842 -3.432 HD13 L3O 82 2LV H38 H38 H 0 1 N N N 8.565 -134.276 14.774 4.128 -2.914 -0.385 HD21 L3O 83 2LV H39 H39 H 0 1 N N N 8.169 -135.185 13.276 3.300 -1.793 0.722 HD22 L3O 84 2LV H40 H40 H 0 1 N N N 8.906 -136.037 14.676 2.420 -3.181 0.039 HD23 L3O 85 2LV H44 H44 H 0 1 N N N 15.068 -138.517 10.671 7.417 -2.122 1.790 H2 ANL 86 2LV H45 H45 H 0 1 N N N 17.500 -138.954 10.716 9.640 -3.176 1.852 H3 ANL 87 2LV H46 H46 H 0 1 N N N 18.443 -140.552 12.354 11.514 -2.176 0.608 H4 ANL 88 2LV H47 H47 H 0 1 N N N 16.950 -141.697 13.964 11.170 -0.119 -0.700 H5 ANL 89 2LV H48 H48 H 0 1 N N N 14.522 -141.259 13.921 8.948 0.936 -0.778 H6 ANL 90 2LV H43 H43 H 0 1 N N N 12.695 -140.446 12.384 6.206 0.053 1.252 HN1 ANL 91 # # 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 2LV C36 C37 DOUB Y N 1 2LV C36 C35 SING Y N 2 2LV C37 C38 SING Y N 3 2LV O33 C32 DOUB N N 4 2LV C32 C30 SING N N 5 2LV C32 N34 SING N N 6 2LV C35 N34 SING N N 7 2LV C35 C40 DOUB Y N 8 2LV C30 O31 SING N N 9 2LV C30 C25 SING N N 10 2LV C38 C39 DOUB Y N 11 2LV C26 C25 SING N N 12 2LV C26 C27 SING N N 13 2LV C28 C27 SING N N 14 2LV C40 C39 SING Y N 15 2LV C25 N24 SING N N 16 2LV C27 C29 SING N N 17 2LV N24 C22 SING N N 18 2LV O23 C22 DOUB N N 19 2LV C22 C17 SING N N 20 2LV C17 C18 SING N N 21 2LV C17 N16 SING N N 22 2LV C18 C19 SING N N 23 2LV C21 C19 SING N N 24 2LV C19 C20 SING N N 25 2LV N16 C15 SING N N 26 2LV O41 C15 DOUB N N 27 2LV C15 C10 SING N N 28 2LV C11 C10 SING N N 29 2LV C11 C12 SING N N 30 2LV C13 C12 SING N N 31 2LV C10 N9 SING N N 32 2LV C12 C14 SING N N 33 2LV N9 C7 SING N N 34 2LV O8 C7 DOUB N N 35 2LV C7 O6 SING N N 36 2LV O6 C5 SING N N 37 2LV C5 C4 SING N N 38 2LV C4 C3 DOUB Y N 39 2LV C4 C42 SING Y N 40 2LV C3 C2 SING Y N 41 2LV C42 C43 DOUB Y N 42 2LV C2 C1 DOUB Y N 43 2LV C43 C1 SING Y N 44 2LV C5 H1 SING N N 45 2LV C5 H2 SING N N 46 2LV C10 H3 SING N N 47 2LV C13 H4 SING N N 48 2LV C13 H5 SING N N 49 2LV C13 H6 SING N N 50 2LV C17 H7 SING N N 51 2LV C20 H8 SING N N 52 2LV C20 H9 SING N N 53 2LV C20 H10 SING N N 54 2LV C21 H11 SING N N 55 2LV C21 H12 SING N N 56 2LV C21 H13 SING N N 57 2LV C26 H14 SING N N 58 2LV C26 H15 SING N N 59 2LV C28 H16 SING N N 60 2LV C28 H17 SING N N 61 2LV C28 H18 SING N N 62 2LV C3 H19 SING N N 63 2LV C2 H20 SING N N 64 2LV C1 H21 SING N N 65 2LV C43 H22 SING N N 66 2LV C42 H23 SING N N 67 2LV N9 H24 SING N N 68 2LV C11 H25 SING N N 69 2LV C11 H26 SING N N 70 2LV C12 H27 SING N N 71 2LV C14 H28 SING N N 72 2LV C14 H29 SING N N 73 2LV C14 H30 SING N N 74 2LV N16 H31 SING N N 75 2LV C18 H32 SING N N 76 2LV C18 H33 SING N N 77 2LV C19 H34 SING N N 78 2LV N24 H35 SING N N 79 2LV C25 H36 SING N N 80 2LV C27 H37 SING N N 81 2LV C29 H38 SING N N 82 2LV C29 H39 SING N N 83 2LV C29 H40 SING N N 84 2LV C30 H41 SING N N 85 2LV O31 H42 SING N N 86 2LV N34 H43 SING N N 87 2LV C36 H44 SING N N 88 2LV C37 H45 SING N N 89 2LV C38 H46 SING N N 90 2LV C39 H47 SING N N 91 2LV C40 H48 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 2LV SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C" 2LV InChI InChI 1.03 "InChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1" 2LV InChIKey InChI 1.03 XUZGBFOVPMXSJC-DZUOILHNSA-N 2LV SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2" 2LV SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccccc2" 2LV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2" 2LV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2" # # 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 2LV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide" 2LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S,3S)-5-methyl-2-oxidanyl-1-oxidanylidene-1-phenylazanyl-hexan-3-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 2LV "Create component" 2013-11-29 RCSB 2LV "Initial release" 2014-02-12 RCSB 2LV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2LV _pdbx_chem_comp_synonyms.name "PHQ-Leu-Leu-Leu-ketoamide, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##