data_VOL
# 
_chem_comp.id                                    VOL 
_chem_comp.name                                  L-VALINOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-26 
_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                        103.163 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     VOL 
_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        1M24 
_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.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 
VOL N   N   N 0 1 N N N 9.817  8.445  3.235 -1.177 -0.900 -0.198 N   VOL 1  
VOL CA  CA  C 0 1 N N S 10.698 9.460  2.757 -0.383 0.335  -0.213 CA  VOL 2  
VOL CB  CB  C 0 1 N N N 10.418 10.769 3.317 0.364  0.477  1.113  CB  VOL 3  
VOL CG1 CG1 C 0 1 N N N 11.211 11.932 2.739 -0.643 0.533  2.263  CG1 VOL 4  
VOL CG2 CG2 C 0 1 N N N 8.947  11.146 3.384 1.293  -0.722 1.306  CG2 VOL 5  
VOL CH2 CH2 C 0 1 N N N 12.073 9.008  2.495 0.623  0.280  -1.363 CH2 VOL 6  
VOL OH  OH  O 0 1 N N N 12.288 7.848  1.824 -0.074 0.147  -2.603 OH  VOL 7  
VOL HN1 1HN H 0 1 N N N 9.767  8.382  4.091 -0.527 -1.661 -0.069 HN1 VOL 8  
VOL HN2 2HN H 0 1 N N N 8.843  8.706  3.078 -1.751 -0.866 0.630  HN2 VOL 9  
VOL HA  HA  H 0 1 N N N 10.366 9.576  1.842 -1.045 1.190  -0.351 HA  VOL 10 
VOL HB  HB  H 0 1 N N N 10.705 10.708 4.253 0.953  1.394  1.102  HB  VOL 11 
VOL HG1 HG1 H 0 1 N N N 11.026 12.727 3.243 -0.110 0.634  3.208  HG1 VOL 12 
VOL HG2 HG2 H 0 1 N N N 10.958 12.067 1.823 -1.305 1.388  2.125  HG2 VOL 13 
VOL HG3 HG3 H 0 1 N N N 12.149 11.734 2.786 -1.232 -0.384 2.274  HG3 VOL 14 
VOL H21 H21 H 0 1 N N N 8.731  12.151 3.814 0.704  -1.639 1.317  H21 VOL 15 
VOL H22 H22 H 0 1 N N N 8.481  11.053 2.374 2.010  -0.762 0.487  H22 VOL 16 
VOL H23 H23 H 0 1 N N N 8.375  10.363 3.935 1.825  -0.621 2.252  H23 VOL 17 
VOL HH1 HH1 H 0 1 N N N 12.521 9.714  2.003 1.285  -0.575 -1.226 HH1 VOL 18 
VOL HH2 HH2 H 0 1 N N N 12.521 8.934  3.352 1.212  1.197  -1.375 HH2 VOL 19 
VOL HH  HH  H 0 1 N N N 11.847 7.248  2.168 0.595  0.116  -3.299 HH  VOL 20 
# 
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 
VOL N   CA  SING N N 1  
VOL N   HN1 SING N N 2  
VOL N   HN2 SING N N 3  
VOL CA  CB  SING N N 4  
VOL CA  CH2 SING N N 5  
VOL CA  HA  SING N N 6  
VOL CB  CG1 SING N N 7  
VOL CB  CG2 SING N N 8  
VOL CB  HB  SING N N 9  
VOL CG1 HG1 SING N N 10 
VOL CG1 HG2 SING N N 11 
VOL CG1 HG3 SING N N 12 
VOL CG2 H21 SING N N 13 
VOL CG2 H22 SING N N 14 
VOL CG2 H23 SING N N 15 
VOL CH2 OH  SING N N 16 
VOL CH2 HH1 SING N N 17 
VOL CH2 HH2 SING N N 18 
VOL OH  HH  SING N N 19 
# 
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 
VOL SMILES           ACDLabs              10.04 "OCC(N)C(C)C"                                                  
VOL InChI            InChI                1.02b "InChI=1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1" 
VOL InChIKey         InChI                1.02b NWYYWIJOWOLJNR-RXMQYKEDBF                                      
VOL SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](N)CO"                                              
VOL SMILES           CACTVS               3.341 "CC(C)[CH](N)CO"                                               
VOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](CO)N"                                             
VOL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(CO)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 
VOL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-methylbutan-1-ol"  
VOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-butan-1-ol" 
# 
