data_1LU
# 
_chem_comp.id                                    1LU 
_chem_comp.name                                  "4-METHYL-PENTANOIC ACID-2-OXYL GROUP" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         "LEUCINE - ESTER MODIFICATION AT N TERMINUS" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-21 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       L 
_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        ? 
_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                  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.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 10.148 24.654 30.718 -0.474 1.730  -0.279 OS   1LU 1  
1LU CA   CA   C 0 1 N N S 9.140  23.810 31.306 -0.471 0.305  -0.396 CA   1LU 2  
1LU C    C    C 0 1 N N N 8.464  22.947 30.267 -1.822 -0.234 -0.003 C    1LU 3  
1LU O    O    O 0 1 N N N 7.240  22.740 30.297 -2.668 0.513  0.429  O    1LU 4  
1LU CB   CB   C 0 1 N N N 8.124  24.631 32.066 0.600  -0.280 0.526  CB   1LU 5  
1LU CG   CG   C 0 1 N N N 8.700  25.292 33.309 1.982  0.189  0.065  CG   1LU 6  
1LU CD1  CD1  C 0 1 N N N 7.699  26.306 33.854 3.040  -0.280 1.066  CD1  1LU 7  
1LU CD2  CD2  C 0 1 N N N 9.069  24.247 34.359 2.287  -0.400 -1.314 CD2  1LU 8  
1LU OXT  OXT  O 0 1 N Y N 9.263  22.451 29.324 -2.085 -1.544 -0.131 OXT  1LU 9  
1LU HOS  HOS  H 0 1 N N N 10.573 25.197 31.372 -0.668 1.934  0.646  HOS  1LU 10 
1LU HA   HA   H 0 1 N N N 9.651  23.131 32.027 -0.255 0.026  -1.428 HA   1LU 11 
1LU HB1  1HB  H 0 1 N N N 7.645  25.386 31.400 0.556  -1.369 0.490  HB1  1LU 12 
1LU HB2  2HB  H 0 1 N N N 7.228  24.017 32.320 0.424  0.057  1.547  HB2  1LU 13 
1LU HG   HG   H 0 1 N N N 9.638  25.829 33.039 1.995  1.277  0.006  HG   1LU 14 
1LU HD11 1HD1 H 0 0 N N N 8.121  26.790 34.765 4.031  -0.022 0.694  HD11 1LU 15 
1LU HD12 2HD1 H 0 0 N N N 7.391  27.051 33.083 2.874  0.208  2.026  HD12 1LU 16 
1LU HD13 3HD1 H 0 0 N N N 6.698  25.851 34.043 2.968  -1.360 1.190  HD13 1LU 17 
1LU HD21 1HD2 H 0 0 N N N 9.491  24.731 35.270 2.274  -1.488 -1.254 HD21 1LU 18 
1LU HD22 2HD2 H 0 0 N N N 8.204  23.587 34.605 1.533  -0.066 -2.026 HD22 1LU 19 
1LU HD23 3HD2 H 0 0 N N N 9.758  23.473 33.946 3.271  -0.066 -1.642 HD23 1LU 20 
1LU HXT  HXT  H 0 1 N Y N 8.837  21.908 28.670 -2.952 -1.890 0.122  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              10.04 "O=C(O)C(O)CC(C)C"                                                             
1LU InChI            InChI                1.02b "InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H" 
1LU InChIKey         InChI                1.02b LVRFTAZAXQPQHI-ZEYBBFMUDP                                                      
1LU SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](O)C(O)=O"                                                         
1LU SMILES           CACTVS               3.341 "CC(C)C[CH](O)C(O)=O"                                                          
1LU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)O"                                                        
1LU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(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 
1LU "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxy-4-methylpentanoic acid"  
1LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-4-methyl-pentanoic acid" 
# 
