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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
1LU "Modify PCM"        2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 1LU LEU Deamidation   "Named protein modification" "Amino-acid backbone" "Any position" ? ? ? ? 
2 1LU LEU Hydroxylation "Named protein modification" "Amino-acid backbone" "Any position" ? ? ? ? 
# 
