data_LEU # _chem_comp.id LEU _chem_comp.name LEUCINE _chem_comp.type "L-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 LEU _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 LEU N N N 0 1 N N N Y Y N 16.293 15.907 52.123 -1.661 0.627 -0.406 N LEU 1 LEU CA CA C 0 1 N N S Y N N 15.121 16.772 51.804 -0.205 0.441 -0.467 CA LEU 2 LEU C C C 0 1 N N N Y N Y 13.865 15.975 51.517 0.180 -0.055 -1.836 C LEU 3 LEU O O O 0 1 N N N Y N Y 12.808 16.576 51.643 -0.591 -0.731 -2.474 O LEU 4 LEU CB CB C 0 1 N N N N N N 15.395 17.657 50.575 0.221 -0.583 0.585 CB LEU 5 LEU CG CG C 0 1 N N N N N N 16.407 18.798 50.632 -0.170 -0.079 1.976 CG LEU 6 LEU CD1 CD1 C 0 1 N N N N N N 16.398 19.395 52.065 0.256 -1.104 3.029 CD1 LEU 7 LEU CD2 CD2 C 0 1 N N N N N N 17.792 18.247 50.210 0.526 1.254 2.250 CD2 LEU 8 LEU OXT OXT O 0 1 N Y N Y N Y 13.877 14.786 51.211 1.382 0.254 -2.348 OXT LEU 9 LEU H H H 0 1 N N N Y Y N 17.138 16.443 52.316 -2.077 -0.272 -0.592 H LEU 10 LEU H2 HN2 H 0 1 N Y N Y Y N 16.454 15.223 51.383 -1.884 0.858 0.550 H2 LEU 11 LEU HA HA H 0 1 N N N Y N N 14.962 17.396 52.714 0.291 1.391 -0.271 HA LEU 12 LEU HB2 1HB H 0 1 N N N N N N 15.673 16.990 49.725 1.301 -0.722 0.540 HB2 LEU 13 LEU HB3 2HB H 0 1 N N N N N N 14.421 18.076 50.228 -0.275 -1.534 0.390 HB3 LEU 14 LEU HG HG H 0 1 N N N N N N 16.148 19.623 49.927 -1.250 0.058 2.021 HG LEU 15 LEU HD11 1HD1 H 0 0 N N N N N N 17.137 20.228 52.106 -0.022 -0.745 4.019 HD11 LEU 16 LEU HD12 2HD1 H 0 0 N N N N N N 15.379 19.710 52.390 -0.240 -2.055 2.833 HD12 LEU 17 LEU HD13 3HD1 H 0 0 N N N N N N 16.577 18.624 52.850 1.336 -1.243 2.984 HD13 LEU 18 LEU HD21 1HD2 H 0 0 N N N N N N 18.531 19.080 50.251 1.606 1.115 2.205 HD21 LEU 19 LEU HD22 2HD2 H 0 0 N N N N N N 18.105 17.366 50.817 0.222 1.984 1.500 HD22 LEU 20 LEU HD23 3HD2 H 0 0 N N N N N N 17.768 17.745 49.214 0.247 1.613 3.241 HD23 LEU 21 LEU HXT HXT H 0 1 N Y N Y N Y 13.089 14.286 51.031 1.630 -0.064 -3.226 HXT LEU 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 LEU N CA SING N N 1 LEU N H SING N N 2 LEU N H2 SING N N 3 LEU CA C SING N N 4 LEU CA CB SING N N 5 LEU CA HA SING N N 6 LEU C O DOUB N N 7 LEU C OXT SING N N 8 LEU CB CG SING N N 9 LEU CB HB2 SING N N 10 LEU CB HB3 SING N N 11 LEU CG CD1 SING N N 12 LEU CG CD2 SING N N 13 LEU CG HG SING N N 14 LEU CD1 HD11 SING N N 15 LEU CD1 HD12 SING N N 16 LEU CD1 HD13 SING N N 17 LEU CD2 HD21 SING N N 18 LEU CD2 HD22 SING N N 19 LEU CD2 HD23 SING N N 20 LEU 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 LEU SMILES ACDLabs 10.04 "O=C(O)C(N)CC(C)C" LEU SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N)C(O)=O" LEU SMILES CACTVS 3.341 "CC(C)C[CH](N)C(O)=O" LEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)N" LEU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)N" LEU 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-/m0/s1" LEU InChIKey InChI 1.03 ROHFNLRQFUQHCH-YFKPBYRVSA-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 LEU "SYSTEMATIC NAME" ACDLabs 10.04 L-leucine LEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-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 LEU "Create component" 1999-07-08 EBI LEU "Modify descriptor" 2011-06-04 RCSB LEU "Modify backbone" 2023-11-03 PDBE #