data_MPD
# 
_chem_comp.id                                    MPD 
_chem_comp.name                                  (4S)-2-METHYL-2,4-PENTANEDIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C6 H14 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                    2008-12-05 
_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                        118.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPD 
_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        ? 
_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 
MPD C1  C1  C 0 1 N N N -2.503 -3.420 8.511  -0.344 -1.472 -1.321 C1  MPD 1  
MPD C2  C2  C 0 1 N N N -2.962 -4.044 9.830  -0.084 0.021  -1.122 C2  MPD 2  
MPD O2  O2  O 0 1 N N N -2.698 -5.408 9.790  1.323  0.254  -1.049 O2  MPD 3  
MPD CM  CM  C 0 1 N N N -4.456 -3.762 9.953  -0.670 0.802  -2.299 CM  MPD 4  
MPD C3  C3  C 0 1 N N N -2.278 -3.458 11.042 -0.746 0.485  0.177  C3  MPD 5  
MPD C4  C4  C 0 1 N N S -2.192 -4.181 12.269 -0.145 -0.280 1.357  C4  MPD 6  
MPD O4  O4  O 0 1 N N N -1.996 -5.510 12.308 1.240  0.047  1.481  O4  MPD 7  
MPD C5  C5  C 0 1 N N N -1.655 -3.474 13.505 -0.878 0.106  2.643  C5  MPD 8  
MPD H11 1H1 H 0 1 N N N -2.625 -2.449 8.550  -1.418 -1.650 -1.377 H11 MPD 9  
MPD H12 2H1 H 0 1 N N N -3.034 -3.788 7.774  0.126  -1.803 -2.247 H12 MPD 10 
MPD H13 3H1 H 0 1 N N N -1.556 -3.625 8.366  0.072  -2.029 -0.482 H13 MPD 11 
MPD HO2 HO2 H 0 1 N N N -3.086 -5.749 9.128  1.672  -0.351 -0.381 HO2 MPD 12 
MPD HM1 1HM H 0 1 N N N -4.802 -4.188 10.765 -1.755 0.693  -2.305 HM1 MPD 13 
MPD HM2 2HM H 0 1 N N N -4.922 -4.124 9.171  -0.412 1.857  -2.200 HM2 MPD 14 
MPD HM3 3HM H 0 1 N N N -4.603 -2.795 10.003 -0.261 0.414  -3.232 HM3 MPD 15 
MPD H31 1H3 H 0 1 N N N -1.352 -3.235 10.772 -1.818 0.293  0.127  H31 MPD 16 
MPD H32 2H3 H 0 1 N N N -2.731 -2.600 11.243 -0.574 1.553  0.311  H32 MPD 17 
MPD H4  H4  H 0 1 N N N -3.163 -4.173 12.509 -0.251 -1.351 1.187  H4  MPD 18 
MPD HO4 HO4 H 0 1 N N N -1.942 -5.761 13.108 1.289  1.001  1.630  HO4 MPD 19 
MPD H51 1H5 H 0 1 N N N -1.523 -4.127 14.223 -0.450 -0.439 3.484  H51 MPD 20 
MPD H52 2H5 H 0 1 N N N -2.296 -2.793 13.796 -0.772 1.177  2.813  H52 MPD 21 
MPD H53 3H5 H 0 1 N N N -0.799 -3.047 13.291 -1.935 -0.143 2.548  H53 MPD 22 
# 
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 
MPD C1 C2  SING N N 1  
MPD C1 H11 SING N N 2  
MPD C1 H12 SING N N 3  
MPD C1 H13 SING N N 4  
MPD C2 O2  SING N N 5  
MPD C2 CM  SING N N 6  
MPD C2 C3  SING N N 7  
MPD O2 HO2 SING N N 8  
MPD CM HM1 SING N N 9  
MPD CM HM2 SING N N 10 
MPD CM HM3 SING N N 11 
MPD C3 C4  SING N N 12 
MPD C3 H31 SING N N 13 
MPD C3 H32 SING N N 14 
MPD C4 O4  SING N N 15 
MPD C4 C5  SING N N 16 
MPD C4 H4  SING N N 17 
MPD O4 HO4 SING N N 18 
MPD C5 H51 SING N N 19 
MPD C5 H52 SING N N 20 
MPD C5 H53 SING N N 21 
# 
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 
MPD SMILES           ACDLabs              10.04 OC(C)CC(O)(C)C                                               
MPD InChI            InChI                1.02b InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 
MPD InChIKey         InChI                1.02b SVTBMSDMJJWYQN-YFKPBYRVBS                                    
MPD SMILES_CANONICAL CACTVS               3.341 C[C@H](O)CC(C)(C)O                                           
MPD SMILES           CACTVS               3.341 C[CH](O)CC(C)(C)O                                            
MPD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CC(C)(C)O)O                                          
MPD SMILES           "OpenEye OEToolkits" 1.5.0 CC(CC(C)(C)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 
MPD "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-2-methylpentane-2,4-diol 
MPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-2-methylpentane-2,4-diol 
# 
