data_LHV # _chem_comp.id LHV _chem_comp.name "(2S)-2-hydroxy-3-methylbutanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-16 _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 118.131 _chem_comp.one_letter_code X _chem_comp.three_letter_code LHV _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 4HHI _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 LHV C C C 0 1 N N N Y N Y -26.392 21.216 14.124 -1.253 -0.055 -0.059 C LHV 1 LHV CG1 CG1 C 0 1 N N N N N N -24.830 23.734 13.591 1.121 -1.742 0.120 CG1 LHV 2 LHV CB CB C 0 1 N N N N N N -24.819 22.556 12.644 1.179 -0.236 0.387 CB LHV 3 LHV CG2 CG2 C 0 1 N N N N N N -25.193 22.826 11.190 2.559 0.298 -0.003 CG2 LHV 4 LHV CA CA C 0 1 N N S Y N N -25.105 21.212 13.300 0.106 0.471 -0.443 CA LHV 5 LHV OE OE O 0 1 N N N Y Y N -25.001 20.170 12.382 0.161 1.877 -0.195 OE LHV 6 LHV O O O 0 1 N N N Y N Y -27.210 20.103 13.993 -2.060 0.679 0.461 O LHV 7 LHV OXT OXT O 0 1 N Y N Y N Y -26.600 22.076 15.306 -1.570 -1.337 -0.300 OXT LHV 8 LHV H1 H1 H 0 1 N N N N N N -24.543 23.398 14.598 1.298 -1.930 -0.938 H1 LHV 9 LHV H8 H2 H 0 1 N N N N N N -24.115 24.493 13.240 1.886 -2.245 0.712 H2 LHV 10 LHV H3 H3 H 0 1 N N N N N N -25.840 24.169 13.624 0.138 -2.122 0.398 H3 LHV 11 LHV H4 H4 H 0 1 N N N N N N -23.731 22.452 12.519 1.003 -0.047 1.446 H4 LHV 12 LHV H5 H5 H 0 1 N N N N N N -24.900 23.851 10.920 2.601 1.370 0.186 H5 LHV 13 LHV H6 H6 H 0 1 N N N N N N -24.670 22.111 10.538 3.324 -0.206 0.588 H6 LHV 14 LHV H7 H7 H 0 1 N N N N N N -26.280 22.710 11.063 2.736 0.109 -1.062 H7 LHV 15 LHV HA H8 H 0 1 N N N Y N N -24.296 21.070 14.031 0.283 0.282 -1.502 H8 LHV 16 LHV H9 H9 H 0 1 N Y N Y Y N -25.747 19.589 12.476 0.012 2.119 0.730 H9 LHV 17 LHV HXT H10 H 0 1 N Y N Y N Y -27.305 21.722 15.836 -2.453 -1.628 -0.036 H10 LHV 18 # 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 LHV CG2 CB SING N N 1 LHV OE CA SING N N 2 LHV CB CA SING N N 3 LHV CB CG1 SING N N 4 LHV CA C SING N N 5 LHV O C DOUB N N 6 LHV C OXT SING N N 7 LHV CG1 H1 SING N N 8 LHV CG1 H8 SING N N 9 LHV CG1 H3 SING N N 10 LHV CB H4 SING N N 11 LHV CG2 H5 SING N N 12 LHV CG2 H6 SING N N 13 LHV CG2 H7 SING N N 14 LHV CA HA SING N N 15 LHV OE H9 SING N N 16 LHV OXT HXT SING N N 17 # 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 LHV SMILES ACDLabs 12.01 "O=C(O)C(O)C(C)C" LHV InChI InChI 1.03 "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1" LHV InChIKey InChI 1.03 NGEWQZIDQIYUNV-BYPYZUCNSA-N LHV SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](O)C(O)=O" LHV SMILES CACTVS 3.370 "CC(C)[CH](O)C(O)=O" LHV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)O)O" LHV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)O)O" # 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 LHV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hydroxy-3-methylbutanoic acid" LHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-methyl-2-oxidanyl-butanoic 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 LHV "Create component" 2012-10-16 PDBJ LHV "Initial release" 2016-04-20 RCSB LHV "Modify backbone" 2023-11-03 PDBE #