data_MYE # _chem_comp.id MYE _chem_comp.name "N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 Br N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-12 _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 441.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SNK _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 MYE C2 C2 C 0 1 N N N -17.242 30.734 76.318 -1.091 -6.401 6.286 C2 MYE 1 MYE C3 C3 C 0 1 N N N -17.059 31.429 77.675 -1.556 -5.016 5.837 C3 MYE 2 MYE C4 C4 C 0 1 N N N -15.727 32.223 77.691 -1.889 -4.126 7.039 C4 MYE 3 MYE C5 C5 C 0 1 N N S -15.654 33.102 78.983 -2.384 -2.740 6.626 C5 MYE 4 MYE N6 N6 N 0 1 N N N -16.610 34.184 78.896 -1.362 -2.020 5.900 N6 MYE 5 MYE C7 C7 C 0 1 N N N -17.431 34.417 79.910 -1.543 -1.531 4.614 C7 MYE 6 MYE O8 O8 O 0 1 N N N -17.396 33.695 80.889 -2.573 -1.649 3.954 O8 MYE 7 MYE C9 C9 C 0 1 N N S -18.420 35.578 79.851 -0.282 -0.864 4.072 C9 MYE 8 MYE C10 C10 C 0 1 N N N -17.918 36.688 80.792 -0.331 0.648 4.324 C10 MYE 9 MYE C11 C11 C 0 1 N N N -18.065 38.098 80.172 0.875 1.435 3.774 C11 MYE 10 MYE C12 C12 C 0 1 N N N -18.210 39.117 81.292 0.997 1.205 2.265 C12 MYE 11 MYE C13 C13 C 0 1 N N N -19.276 38.174 79.256 2.186 1.049 4.461 C13 MYE 12 MYE N14 N14 N 0 1 N N N -19.688 35.118 80.348 -0.204 -1.181 2.670 N14 MYE 13 MYE C15 C15 C 0 1 N N N -20.512 34.341 79.606 0.381 -2.329 2.171 C15 MYE 14 MYE O16 O16 O 0 1 N N N -20.110 33.782 78.581 0.901 -3.214 2.841 O16 MYE 15 MYE O17 O17 O 0 1 N N N -21.760 34.187 79.999 0.295 -2.338 0.807 O17 MYE 16 MYE C18 C18 C 0 1 N N N -22.326 32.987 79.544 0.865 -3.477 0.153 C18 MYE 17 MYE C19 C19 C 0 1 Y N N -23.177 32.389 80.633 0.688 -3.330 -1.330 C19 MYE 18 MYE C20 C20 C 0 1 Y N N -23.847 31.207 80.403 -0.455 -3.833 -1.940 C20 MYE 19 MYE C21 C21 C 0 1 Y N N -24.626 30.650 81.396 -0.620 -3.696 -3.318 C21 MYE 20 MYE C22 C22 C 0 1 Y N N -24.742 31.280 82.631 0.359 -3.056 -4.077 C22 MYE 21 MYE BR2 BR2 BR 0 0 N N N -25.832 30.485 84.010 0.136 -2.870 -5.945 BR2 MYE 22 MYE C24 C24 C 0 1 Y N N -24.070 32.470 82.866 1.504 -2.554 -3.459 C24 MYE 23 MYE C25 C25 C 0 1 Y N N -23.289 33.027 81.869 1.669 -2.692 -2.080 C25 MYE 24 MYE C26 C26 C 0 1 N N N -14.284 33.691 79.125 -2.728 -1.852 7.804 C26 MYE 25 MYE O27 O27 O 0 1 N N N -13.335 32.687 79.038 -3.227 -2.265 8.847 O27 MYE 26 MYE C1 C1 C 0 1 N N N ? ? ? -0.784 -7.299 5.097 C1 MYE 27 MYE H21A 1H2 H 0 0 N N N -18.108 31.356 75.992 -0.192 -6.310 6.908 H21A MYE 28 MYE H22 2H2 H 0 1 N N N -17.628 29.776 76.737 -1.865 -6.873 6.902 H22 MYE 29 MYE H31 1H3 H 0 1 N N N -17.127 30.710 78.525 -0.769 -4.542 5.238 H31 MYE 30 MYE H32 2H3 H 0 1 N N N -17.932 32.072 77.936 -2.433 -5.123 5.189 H32 MYE 31 MYE H41 1H4 H 0 1 N N N -15.586 32.826 76.764 -0.984 -4.021 7.652 H41 MYE 32 MYE H42 2H4 H 0 1 N N N -14.839 31.557 77.585 -2.638 -4.622 7.669 H42 MYE 33 MYE H5 H5 H 0 1 N N N -15.884 32.458 79.863 -3.251 -2.792 5.961 H5 MYE 34 MYE HN6 HN6 H 0 1 N N N -16.709 34.804 78.092 -0.468 -1.882 6.363 HN6 MYE 35 MYE H9 H9 H 0 1 N N N -18.516 35.955 78.806 0.590 -1.320 4.552 H9 MYE 36 MYE H101 1H10 H 0 0 N N N -16.867 36.498 81.113 -0.402 0.825 5.407 H101 MYE 37 MYE H102 2H10 H 0 0 N N N -18.422 36.631 81.785 -1.254 1.059 3.894 H102 MYE 38 MYE H11 H11 H 0 1 N N N -17.157 38.316 79.563 0.708 2.508 3.932 H11 MYE 39 MYE H121 1H12 H 0 0 N N N -17.374 39.061 82.028 1.825 1.788 1.848 H121 MYE 40 MYE H122 2H12 H 0 0 N N N -18.316 40.133 80.845 0.081 1.514 1.749 H122 MYE 41 MYE H123 3H12 H 0 0 N N N -19.046 38.869 81.987 1.176 0.149 2.036 H123 MYE 42 MYE H131 1H13 H 0 0 N N N -20.207 37.859 79.782 2.369 -0.029 4.389 H131 MYE 43 MYE H132 2H13 H 0 0 N N N -19.382 39.190 78.809 3.033 1.566 3.999 H132 MYE 44 MYE H133 3H13 H 0 0 N N N -19.246 37.383 78.471 2.178 1.324 5.519 H133 MYE 45 MYE H14 H14 H 0 1 N N N -20.022 35.357 81.282 -0.603 -0.520 2.007 H14 MYE 46 MYE H181 1H18 H 0 0 N N N -21.556 32.273 79.171 0.370 -4.384 0.519 H181 MYE 47 MYE H182 2H18 H 0 0 N N N -22.892 33.122 78.593 1.927 -3.546 0.412 H182 MYE 48 MYE H20 H20 H 0 1 N N N -23.760 30.707 79.424 -1.224 -4.333 -1.356 H20 MYE 49 MYE H21 H21 H 0 1 N N N -25.155 29.702 81.203 -1.518 -4.093 -3.784 H21 MYE 50 MYE H24 H24 H 0 1 N N N -24.156 32.973 83.844 2.277 -2.053 -4.036 H24 MYE 51 MYE H25 H25 H 0 1 N N N -22.758 33.975 82.059 2.564 -2.298 -1.607 H25 MYE 52 MYE H26 H26 H 0 1 N N N -14.005 34.747 79.277 -2.595 -0.765 7.659 H26 MYE 53 MYE H11A 1H1 H 0 0 N N N 0.866 -0.622 0.326 -1.672 -7.439 4.472 H11A MYE 54 MYE H12 2H1 H 0 1 N N N -0.133 -0.505 -0.985 0.009 -6.870 4.476 H12 MYE 55 MYE H13 3H1 H 0 1 N N N 0.386 0.958 -0.419 -0.451 -8.283 5.441 H13 MYE 56 # 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 MYE C2 C3 SING N N 1 MYE C2 C1 SING N N 2 MYE C2 H21A SING N N 3 MYE C2 H22 SING N N 4 MYE C3 C4 SING N N 5 MYE C3 H31 SING N N 6 MYE C3 H32 SING N N 7 MYE C4 C5 SING N N 8 MYE C4 H41 SING N N 9 MYE C4 H42 SING N N 10 MYE C5 N6 SING N N 11 MYE C5 C26 SING N N 12 MYE C5 H5 SING N N 13 MYE N6 C7 SING N N 14 MYE N6 HN6 SING N N 15 MYE C7 O8 DOUB N N 16 MYE C7 C9 SING N N 17 MYE C9 C10 SING N N 18 MYE C9 N14 SING N N 19 MYE C9 H9 SING N N 20 MYE C10 C11 SING N N 21 MYE C10 H101 SING N N 22 MYE C10 H102 SING N N 23 MYE C11 C12 SING N N 24 MYE C11 C13 SING N N 25 MYE C11 H11 SING N N 26 MYE C12 H121 SING N N 27 MYE C12 H122 SING N N 28 MYE C12 H123 SING N N 29 MYE C13 H131 SING N N 30 MYE C13 H132 SING N N 31 MYE C13 H133 SING N N 32 MYE N14 C15 SING N N 33 MYE N14 H14 SING N N 34 MYE C15 O16 DOUB N N 35 MYE C15 O17 SING N N 36 MYE O17 C18 SING N N 37 MYE C18 C19 SING N N 38 MYE C18 H181 SING N N 39 MYE C18 H182 SING N N 40 MYE C19 C20 DOUB Y N 41 MYE C19 C25 SING Y N 42 MYE C20 C21 SING Y N 43 MYE C20 H20 SING N N 44 MYE C21 C22 DOUB Y N 45 MYE C21 H21 SING N N 46 MYE C22 BR2 SING N N 47 MYE C22 C24 SING Y N 48 MYE C24 C25 DOUB Y N 49 MYE C24 H24 SING N N 50 MYE C25 H25 SING N N 51 MYE C26 O27 DOUB N N 52 MYE C26 H26 SING N N 53 MYE C1 H11A SING N N 54 MYE C1 H12 SING N N 55 MYE C1 H13 SING N N 56 # 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 MYE SMILES ACDLabs 10.04 "Brc1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C" MYE SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O" MYE SMILES CACTVS 3.341 "CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O" MYE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)Br" MYE SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccc(cc1)Br" MYE InChI InChI 1.03 "InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1" MYE InChIKey InChI 1.03 UEDKSAKLZBMNMA-ROUUACIJSA-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 MYE "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-{[(4-bromobenzyl)oxy]carbonyl}-N-[(1S)-1-formylpentyl]-L-leucinamide" MYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-bromophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]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 MYE "Create component" 2004-03-12 RCSB MYE "Modify descriptor" 2011-06-04 RCSB #