data_DLE # _chem_comp.id DLE _chem_comp.name D-LEUCINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 131.173 _chem_comp.one_letter_code L _chem_comp.three_letter_code DLE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GMK _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.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 DLE N N N 0 1 N N N Y Y N 13.228 -0.750 7.284 1.579 0.865 -0.459 N DLE 1 DLE CA CA C 0 1 N N R Y N N 12.726 -1.779 8.236 0.165 0.466 -0.464 CA DLE 2 DLE CB CB C 0 1 N N N N N N 11.198 -1.770 8.316 -0.068 -0.596 0.610 CB DLE 3 DLE CG CG C 0 1 N N N N N N 10.552 -0.587 9.017 0.176 0.012 1.992 CG DLE 4 DLE CD1 CD1 C 0 1 N N N N N N 9.440 0.069 8.179 -0.879 1.083 2.272 CD1 DLE 5 DLE CD2 CD2 C 0 1 N N N N N N 9.991 -1.069 10.349 0.086 -1.083 3.055 CD2 DLE 6 DLE C C C 0 1 N N N Y N Y 13.370 -1.627 9.629 -0.192 -0.096 -1.815 C DLE 7 DLE O O O 0 1 N N N Y N Y 13.261 -0.584 10.279 0.647 -0.660 -2.477 O DLE 8 DLE OXT OXT O 0 1 N Y N Y N Y 14.037 -2.675 10.093 -1.444 0.027 -2.284 OXT DLE 9 DLE H H H 0 1 N N N Y Y N 14.246 -0.756 7.230 1.708 1.485 -1.245 H DLE 10 DLE H2 HN2 H 0 1 N Y N Y Y N 12.871 0.177 7.514 2.115 0.033 -0.655 H2 DLE 11 DLE HA HA H 0 1 N N N Y N N 13.031 -2.775 7.839 -0.457 1.336 -0.256 HA DLE 12 DLE HB2 1HB H 0 1 N N N N N N 10.771 -1.873 7.291 0.617 -1.429 0.452 HB2 DLE 13 DLE HB3 2HB H 0 1 N N N N N N 10.844 -2.718 8.783 -1.095 -0.955 0.548 HB3 DLE 14 DLE HG HG H 0 1 N N N N N N 11.330 0.195 9.171 1.168 0.463 2.019 HG DLE 15 DLE HD11 1HD1 H 0 0 N N N N N N 8.965 0.937 8.693 -0.704 1.517 3.256 HD11 DLE 16 DLE HD12 2HD1 H 0 0 N N N N N N 9.818 0.360 7.171 -0.814 1.864 1.514 HD12 DLE 17 DLE HD13 3HD1 H 0 0 N N N N N N 8.673 -0.681 7.874 -1.871 0.631 2.244 HD13 DLE 18 DLE HD21 1HD2 H 0 0 N N N N N N 9.516 -0.200 10.863 -0.930 -1.475 3.088 HD21 DLE 19 DLE HD22 2HD2 H 0 0 N N N N N N 9.295 -1.932 10.234 0.777 -1.889 2.807 HD22 DLE 20 DLE HD23 3HD2 H 0 0 N N N N N N 10.758 -1.575 10.980 0.347 -0.668 4.028 HD23 DLE 21 DLE HXT HXT H 0 1 N Y N Y N Y 14.433 -2.581 10.951 -1.674 -0.334 -3.150 HXT DLE 22 # 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 DLE N CA SING N N 1 DLE N H SING N N 2 DLE N H2 SING N N 3 DLE CA CB SING N N 4 DLE CA C SING N N 5 DLE CA HA SING N N 6 DLE CB CG SING N N 7 DLE CB HB2 SING N N 8 DLE CB HB3 SING N N 9 DLE CG CD1 SING N N 10 DLE CG CD2 SING N N 11 DLE CG HG SING N N 12 DLE CD1 HD11 SING N N 13 DLE CD1 HD12 SING N N 14 DLE CD1 HD13 SING N N 15 DLE CD2 HD21 SING N N 16 DLE CD2 HD22 SING N N 17 DLE CD2 HD23 SING N N 18 DLE C O DOUB N N 19 DLE C OXT SING N N 20 DLE OXT HXT SING N N 21 # 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 DLE SMILES ACDLabs 10.04 "O=C(O)C(N)CC(C)C" DLE SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@@H](N)C(O)=O" DLE SMILES CACTVS 3.341 "CC(C)C[CH](N)C(O)=O" DLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](C(=O)O)N" DLE SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)N" DLE InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" DLE InChIKey InChI 1.03 ROHFNLRQFUQHCH-RXMQYKEDSA-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 DLE "SYSTEMATIC NAME" ACDLabs 10.04 D-leucine DLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-4-methyl-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 DLE "Create component" 1999-07-08 RCSB DLE "Modify descriptor" 2011-06-04 RCSB DLE "Modify backbone" 2023-11-03 PDBE #