data_1LU # _chem_comp.id 1LU _chem_comp.name "(2S)-2-hydroxy-4-methyl-pentanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-21 _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 OLE _chem_comp.formula_weight 132.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LU _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 1DS2 _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 1LU OS OS O 0 1 N N N Y Y N 10.148 24.654 30.718 0.469 1.726 0.275 OS 1LU 1 1LU CA CA C 0 1 N N S Y N N 9.140 23.810 31.306 0.471 0.302 0.398 CA 1LU 2 1LU C C C 0 1 N N N Y N Y 8.464 22.947 30.267 1.824 -0.234 0.003 C 1LU 3 1LU O O O 0 1 N N N Y N Y 7.240 22.740 30.297 2.666 0.515 -0.433 O 1LU 4 1LU CB CB C 0 1 N N N N N N 8.124 24.631 32.066 -0.600 -0.291 -0.520 CB 1LU 5 1LU CG CG C 0 1 N N N N N N 8.700 25.292 33.309 -1.981 0.187 -0.068 CG 1LU 6 1LU CD1 CD1 C 0 1 N N N N N N 7.699 26.306 33.854 -3.037 -0.285 -1.069 CD1 1LU 7 1LU CD2 CD2 C 0 1 N N N N N N 9.069 24.247 34.359 -2.293 -0.391 1.314 CD2 1LU 8 1LU OXT OXT O 0 1 N Y N Y N Y 9.263 22.451 29.324 2.092 -1.542 0.137 OXT 1LU 9 1LU HOS HOS H 0 1 N Y N Y Y N 10.553 25.183 31.395 0.652 2.044 -0.620 HOS 1LU 10 1LU HA HA H 0 1 N N N Y N N 9.644 23.140 32.018 0.258 0.026 1.430 HA 1LU 11 1LU HB1 HB1 H 0 1 N N N N N N 7.749 25.420 31.398 -0.420 0.034 -1.545 HB1 1LU 12 1LU HB2 HB2 H 0 1 N N N N N N 7.306 23.965 32.377 -0.558 -1.379 -0.472 HB2 1LU 13 1LU HG HG H 0 1 N N N N N N 9.626 25.823 33.043 -1.990 1.276 -0.017 HG 1LU 14 1LU HD11 HD11 H 0 0 N N N N N N 8.114 26.785 34.753 -2.850 0.175 -2.039 HD11 1LU 15 1LU HD12 HD12 H 0 0 N N N N N N 7.500 27.072 33.090 -2.987 -1.370 -1.165 HD12 1LU 16 1LU HD13 HD13 H 0 0 N N N N N N 6.761 25.793 34.112 -4.027 0.003 -0.715 HD13 1LU 17 1LU HD21 HD21 H 0 0 N N N N N N 9.482 24.748 35.247 -1.540 -0.054 2.027 HD21 1LU 18 1LU HD22 HD22 H 0 0 N N N N N N 8.170 23.680 34.644 -3.277 -0.050 1.636 HD22 1LU 19 1LU HD23 HD23 H 0 0 N N N N N N 9.820 23.559 33.943 -2.284 -1.480 1.263 HD23 1LU 20 1LU HXT HXT H 0 1 N Y N Y N Y 8.750 21.937 28.712 2.973 -1.839 -0.130 HXT 1LU 21 # 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 1LU OS CA SING N N 1 1LU OS HOS SING N N 2 1LU CA C SING N N 3 1LU CA CB SING N N 4 1LU CA HA SING N N 5 1LU C O DOUB N N 6 1LU C OXT SING N N 7 1LU CB CG SING N N 8 1LU CB HB1 SING N N 9 1LU CB HB2 SING N N 10 1LU CG CD1 SING N N 11 1LU CG CD2 SING N N 12 1LU CG HG SING N N 13 1LU CD1 HD11 SING N N 14 1LU CD1 HD12 SING N N 15 1LU CD1 HD13 SING N N 16 1LU CD2 HD21 SING N N 17 1LU CD2 HD22 SING N N 18 1LU CD2 HD23 SING N N 19 1LU OXT HXT SING N N 20 # 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 1LU SMILES ACDLabs 12.01 "O=C(O)C(O)CC(C)C" 1LU SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](O)C(O)=O" 1LU SMILES CACTVS 3.370 "CC(C)C[CH](O)C(O)=O" 1LU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)O)O" 1LU SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)O)O" 1LU InChI InChI 1.03 "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1" 1LU InChIKey InChI 1.03 LVRFTAZAXQPQHI-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 1LU "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hydroxy-4-methylpentanoic acid" 1LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-hydroxy-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 1LU "Create component" 2000-01-21 RCSB 1LU "Modify descriptor" 2011-06-04 RCSB 1LU "Modify backbone" 2023-11-03 PDBE #