data_MRD
# 
_chem_comp.id                                    MRD 
_chem_comp.name                                  (4R)-2-METHYLPENTANE-2,4-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                     2003-01-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     MRD 
_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        1OAD 
_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 
MRD C1   C1   C 0 1 N N N 70.135 52.911 4.969 -0.683 -0.773 -2.295 C1   MRD 1  
MRD C2   C2   C 0 1 N N N 70.745 51.550 4.675 -0.088 -0.008 -1.111 C2   MRD 2  
MRD O2   O2   O 0 1 N N N 72.142 51.783 4.336 1.316  -0.261 -1.038 O2   MRD 3  
MRD CM   CM   C 0 1 N N N 70.631 50.563 5.837 -0.327 1.490  -1.300 CM   MRD 4  
MRD C3   C3   C 0 1 N N N 70.131 50.866 3.445 -0.758 -0.472 0.184  C3   MRD 5  
MRD C4   C4   C 0 1 N N R 68.639 50.772 3.467 -0.163 0.293  1.367  C4   MRD 6  
MRD O4   O4   O 0 1 N N N 68.113 49.814 4.427 1.241  0.040  1.441  O4   MRD 7  
MRD C5   C5   C 0 1 N N N 68.156 50.258 2.096 -0.833 -0.170 2.663  C5   MRD 8  
MRD H1C1 1H1C H 0 0 N N N 69.038 52.833 4.952 -0.206 -0.443 -3.217 H1C1 MRD 9  
MRD H1C2 2H1C H 0 0 N N N 70.463 53.253 5.962 -0.513 -1.841 -2.159 H1C2 MRD 10 
MRD H1C3 3H1C H 0 0 N N N 70.463 53.632 4.206 -1.754 -0.580 -2.350 H1C3 MRD 11 
MRD H2   H2   H 0 1 N N N 72.604 50.915 4.224 1.422  -1.215 -0.918 H2   MRD 12 
MRD HMC1 1HMC H 0 0 N N N 69.570 50.376 6.057 -1.398 1.683  -1.356 HMC1 MRD 13 
MRD HMC2 2HMC H 0 0 N N N 71.121 49.617 5.564 0.096  2.035  -0.457 HMC2 MRD 14 
MRD HMC3 3HMC H 0 0 N N N 71.121 50.986 6.727 0.149  1.820  -2.223 HMC3 MRD 15 
MRD H3C1 1H3C H 0 0 N N N 70.426 51.436 2.552 -0.588 -1.540 0.319  H3C1 MRD 16 
MRD H3C2 2H3C H 0 0 N N N 70.509 49.833 3.441 -1.829 -0.279 0.128  H3C2 MRD 17 
MRD H4   H4   H 0 1 N N N 68.288 51.780 3.732 -0.333 1.361  1.232  H4   MRD 18 
MRD HA   HA   H 0 1 N N N 67.123 49.835 4.406 1.347  -0.913 1.560  HA   MRD 19 
MRD H5C1 1H5C H 0 0 N N N 67.056 50.250 2.074 -0.409 0.374  3.506  H5C1 MRD 20 
MRD H5C2 2H5C H 0 0 N N N 68.534 50.920 1.303 -1.904 0.022  2.607  H5C2 MRD 21 
MRD H5C3 3H5C H 0 0 N N N 68.534 49.238 1.934 -0.663 -1.238 2.798  H5C3 MRD 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 
MRD C1 C2   SING N N 1  
MRD C1 H1C1 SING N N 2  
MRD C1 H1C2 SING N N 3  
MRD C1 H1C3 SING N N 4  
MRD C2 O2   SING N N 5  
MRD C2 CM   SING N N 6  
MRD C2 C3   SING N N 7  
MRD O2 H2   SING N N 8  
MRD CM HMC1 SING N N 9  
MRD CM HMC2 SING N N 10 
MRD CM HMC3 SING N N 11 
MRD C3 C4   SING N N 12 
MRD C3 H3C1 SING N N 13 
MRD C3 H3C2 SING N N 14 
MRD C4 O4   SING N N 15 
MRD C4 C5   SING N N 16 
MRD C4 H4   SING N N 17 
MRD O4 HA   SING N N 18 
MRD C5 H5C1 SING N N 19 
MRD C5 H5C2 SING N N 20 
MRD C5 H5C3 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 
MRD SMILES           ACDLabs              10.04 OC(C)CC(O)(C)C                                               
MRD InChI            InChI                1.02b InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1 
MRD InChIKey         InChI                1.02b SVTBMSDMJJWYQN-RXMQYKEDBK                                    
MRD SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)CC(C)(C)O                                          
MRD SMILES           CACTVS               3.341 C[CH](O)CC(C)(C)O                                            
MRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CC(C)(C)O)O                                           
MRD 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 
MRD "SYSTEMATIC NAME" ACDLabs              10.04 (4R)-2-methylpentane-2,4-diol 
MRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R)-2-methylpentane-2,4-diol 
# 
