data_WLU # _chem_comp.id WLU _chem_comp.name "(4R)-5-hydroxy-N-methyl-L-leucine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 161.199 _chem_comp.one_letter_code L _chem_comp.three_letter_code WLU _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 3WDC _chem_comp.pdbx_subcomponent_list ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 WLU N N N 0 1 N N N Y Y N -25.855 12.864 -7.169 0.821 -1.291 0.770 N WLU 1 WLU CN CN C 0 1 N N N N N N -26.938 13.605 -7.814 1.333 -2.449 0.025 CN WLU 2 WLU CA CA C 0 1 N N S Y N N -24.543 12.752 -7.904 0.714 -0.111 -0.099 CA WLU 3 WLU CB CB C 0 1 N N N N N N -24.762 11.818 -9.086 -0.286 0.877 0.504 CB WLU 4 WLU CG CG C 0 1 N N R N N N -23.506 11.544 -9.881 -1.679 0.244 0.525 CG WLU 5 WLU CG1 CG1 C 0 1 N N N N N N -23.842 10.696 -11.098 -2.160 0.023 -0.910 CG1 WLU 6 WLU O4 O4 O 0 1 N N N N N N -24.765 11.460 -11.896 -3.408 -0.673 -0.892 O4 WLU 7 WLU CG2 CG2 C 0 1 N N N N N N -22.404 10.893 -9.046 -2.651 1.176 1.251 CG2 WLU 8 WLU C C C 0 1 N N N Y N Y -24.101 14.148 -8.343 2.063 0.549 -0.218 C WLU 9 WLU O O O 0 1 N N N Y N Y -24.137 14.504 -9.514 2.881 0.417 0.661 O WLU 10 WLU OXT OXT O 0 1 N Y N Y N Y -23.659 14.923 -7.374 2.357 1.285 -1.302 OXT WLU 11 WLU H H1 H 0 1 N Y N Y Y N -26.186 11.934 -7.006 1.398 -1.095 1.575 H1 WLU 12 WLU H3 H3 H 0 1 N N N N N N -27.825 13.601 -7.163 1.484 -3.283 0.710 H3 WLU 13 WLU H4 H4 H 0 1 N N N N N N -26.618 14.643 -7.990 0.612 -2.735 -0.741 H4 WLU 14 WLU H5 H5 H 0 1 N N N N N N -27.186 13.130 -8.774 2.280 -2.188 -0.446 H5 WLU 15 WLU HA H6 H 0 1 N N N Y N N -23.782 12.323 -7.236 0.371 -0.418 -1.087 H6 WLU 16 WLU H7 H7 H 0 1 N N N N N N -25.505 12.274 -9.756 0.016 1.125 1.521 H7 WLU 17 WLU H8 H8 H 0 1 N N N N N N -25.149 10.861 -8.706 -0.308 1.785 -0.100 H8 WLU 18 WLU H9 H9 H 0 1 N N N N N N -23.121 12.509 -10.243 -1.635 -0.712 1.045 H9 WLU 19 WLU H10 H10 H 0 1 N N N N N N -24.307 9.750 -10.784 -2.289 0.987 -1.403 H10 WLU 20 WLU H11 H11 H 0 1 N N N N N N -22.930 10.483 -11.674 -1.423 -0.568 -1.454 H11 WLU 21 WLU H12 H12 H 0 1 N N N N N N -25.001 10.963 -12.670 -3.774 -0.848 -1.770 H12 WLU 22 WLU H13 H13 H 0 1 N N N N N N -22.181 11.526 -8.174 -3.622 0.688 1.344 H13 WLU 23 WLU H14 H14 H 0 1 N N N N N N -22.740 9.903 -8.704 -2.263 1.405 2.243 H14 WLU 24 WLU H15 H15 H 0 1 N N N N N N -21.497 10.781 -9.659 -2.763 2.100 0.683 H15 WLU 25 WLU HXT H16 H 0 1 N Y N Y N Y -23.390 15.760 -7.735 3.235 1.689 -1.334 H16 WLU 26 # 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 WLU O4 CG1 SING N N 1 WLU CG1 CG SING N N 2 WLU CG CB SING N N 3 WLU CG CG2 SING N N 4 WLU O C DOUB N N 5 WLU CB CA SING N N 6 WLU C CA SING N N 7 WLU C OXT SING N N 8 WLU CA N SING N N 9 WLU CN N SING N N 10 WLU N H SING N N 11 WLU CN H3 SING N N 12 WLU CN H4 SING N N 13 WLU CN H5 SING N N 14 WLU CA HA SING N N 15 WLU CB H7 SING N N 16 WLU CB H8 SING N N 17 WLU CG H9 SING N N 18 WLU CG1 H10 SING N N 19 WLU CG1 H11 SING N N 20 WLU O4 H12 SING N N 21 WLU CG2 H13 SING N N 22 WLU CG2 H14 SING N N 23 WLU CG2 H15 SING N N 24 WLU OXT HXT SING N N 25 # 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 WLU SMILES ACDLabs 12.01 "O=C(O)C(NC)CC(C)CO" WLU InChI InChI 1.03 "InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1" WLU InChIKey InChI 1.03 CVXBLRFZEQMDMI-RITPCOANSA-N WLU SMILES_CANONICAL CACTVS 3.370 "CN[C@@H](C[C@@H](C)CO)C(O)=O" WLU SMILES CACTVS 3.370 "CN[CH](C[CH](C)CO)C(O)=O" WLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C[C@@H](C(=O)O)NC)CO" WLU SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(C(=O)O)NC)CO" # 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 WLU "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-5-hydroxy-N-methyl-L-leucine" WLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4R)-4-methyl-2-(methylamino)-5-oxidanyl-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WLU "Create component" 2013-06-18 PDBJ WLU "Initial release" 2013-09-18 RCSB WLU "Modify backbone" 2023-11-03 PDBE #