data_LOL
# 
_chem_comp.id                                    LOL 
_chem_comp.name                                  LEUCINOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H15 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                    2009-01-07 
_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                        133.189 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     LOL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1FKN 
_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.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 
LOL CD1  CD1  C 0 1 N N N 37.559 36.089 44.390 -0.439 -0.869 -2.618 CD1  LOL 1  
LOL CD2  CD2  C 0 1 N N N 36.198 38.061 43.571 0.622  0.513  -0.822 CD2  LOL 2  
LOL CG   CG   C 0 1 N N N 37.328 37.049 43.225 0.879  -0.517 -1.923 CG   LOL 3  
LOL CB   CB   C 0 1 N N N 38.649 37.789 42.858 1.541  -1.804 -1.383 CB   LOL 4  
LOL N    N    N 0 1 N N N 38.312 37.085 40.546 2.443  -4.085 -1.805 N    LOL 5  
LOL CA   CA   C 0 1 N N S 38.614 38.237 41.383 1.831  -2.907 -2.427 CA   LOL 6  
LOL C    C    C 0 1 N N N 39.905 38.984 40.962 2.767  -2.395 -3.540 C    LOL 7  
LOL O    O    O 0 1 N N N 41.066 38.168 41.137 4.000  -1.989 -2.954 O    LOL 8  
LOL OXT  OXT  O 0 1 N Y N ?      ?      ?      3.005  -3.446 -4.470 OXT  LOL 9  
LOL HD11 1HD1 H 0 0 N N N 38.368 35.363 44.142 -1.151 -1.319 -1.918 HD11 LOL 10 
LOL HD12 2HD1 H 0 0 N N N 37.765 36.632 45.341 -0.271 -1.579 -3.435 HD12 LOL 11 
LOL HD13 3HD1 H 0 0 N N N 36.618 35.573 44.695 -0.905 0.025  -3.046 HD13 LOL 12 
LOL HD21 1HD2 H 0 0 N N N 36.029 38.761 42.720 1.559  0.883  -0.396 HD21 LOL 13 
LOL HD22 2HD2 H 0 0 N N N 35.257 37.545 43.876 0.083  1.379  -1.220 HD22 LOL 14 
LOL HD23 3HD2 H 0 0 N N N 36.404 38.604 44.522 0.022  0.086  -0.011 HD23 LOL 15 
LOL HG   HG   H 0 1 N N N 37.004 36.459 42.335 1.532  -0.062 -2.677 HG   LOL 16 
LOL HB3  1HB  H 0 1 N N N 38.855 38.640 43.547 2.481  -1.524 -0.891 HB3  LOL 17 
LOL HB2  2HB  H 0 1 N N N 39.549 37.172 43.085 0.899  -2.223 -0.596 HB2  LOL 18 
LOL H    1HN  H 0 1 N N N 38.288 37.381 39.570 1.946  -4.530 -1.067 H    LOL 19 
LOL H2   2HN  H 0 1 N Y N 37.453 36.613 40.829 3.401  -4.266 -1.999 H2   LOL 20 
LOL HA   HA   H 0 1 N N N 37.802 38.988 41.245 0.890  -3.219 -2.894 HA   LOL 21 
LOL HC   H    H 0 1 N N N 40.006 39.956 41.498 2.316  -1.545 -4.066 HC   LOL 22 
LOL HO   HO   H 0 1 N N N 41.857 38.625 40.878 4.403  -1.342 -3.558 HO   LOL 23 
LOL HXT  HXT  H 0 1 N Y N 0.791  0.458  -0.258 3.249  -3.029 -5.314 HXT  LOL 24 
# 
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 
LOL CD1 CG   SING N N 1  
LOL CD1 HD11 SING N N 2  
LOL CD1 HD12 SING N N 3  
LOL CD1 HD13 SING N N 4  
LOL CD2 CG   SING N N 5  
LOL CD2 HD21 SING N N 6  
LOL CD2 HD22 SING N N 7  
LOL CD2 HD23 SING N N 8  
LOL CG  CB   SING N N 9  
LOL CG  HG   SING N N 10 
LOL CB  CA   SING N N 11 
LOL CB  HB3  SING N N 12 
LOL CB  HB2  SING N N 13 
LOL N   CA   SING N N 14 
LOL N   H    SING N N 15 
LOL N   H2   SING N N 16 
LOL CA  C    SING N N 17 
LOL CA  HA   SING N N 18 
LOL C   O    SING N N 19 
LOL C   OXT  SING N N 20 
LOL C   HC   SING N N 21 
LOL O   HO   SING N N 22 
LOL OXT HXT  SING N N 23 
# 
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 
LOL SMILES           ACDLabs              10.04 "OC(O)C(N)CC(C)C"                                                     
LOL InChI            InChI                1.02b "InChI=1/C6H15NO2/c1-4(2)3-5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/t5-/m0/s1" 
LOL InChIKey         InChI                1.02b MUGBTWHZSATDPU-YFKPBYRVBA                                             
LOL SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)C(O)O"                                                 
LOL SMILES           CACTVS               3.341 "CC(C)C[CH](N)C(O)O"                                                  
LOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(O)O)N"                                                
LOL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(O)O)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 
LOL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-methylpentane-1,1-diol"  
LOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methyl-pentane-1,1-diol" 
# 
