data_DTL
# 
_chem_comp.id                                    DTL 
_chem_comp.name                                  D-TREITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-03 
_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                        122.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTL 
_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        1H16 
_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 
DTL C1   C1   C 0 1 N N N 89.955 -69.948 3.047 0.645  0.322  1.813  C1   DTL 1  
DTL C2   C2   C 0 1 N N S 90.107 -68.438 3.178 -0.370 0.322  0.669  C2   DTL 2  
DTL C3   C3   C 0 1 N N S 90.175 -67.779 1.789 0.370  0.322  -0.669 C3   DTL 3  
DTL C4   C4   C 0 1 N N N 90.459 -66.270 1.931 -0.645 0.322  -1.813 C4   DTL 4  
DTL O1   O1   O 0 1 N N N 91.112 -70.535 2.477 -0.046 0.322  3.064  O1   DTL 5  
DTL O2   O2   O 0 1 N N N 89.003 -67.908 3.924 -1.190 -0.843 0.760  O2   DTL 6  
DTL O3   O3   O 0 1 N N N 88.940 -67.992 1.068 1.190  -0.843 -0.760 O3   DTL 7  
DTL O4   O4   O 0 1 N N N 91.813 -66.033 2.309 0.046  0.322  -3.064 O4   DTL 8  
DTL H1C1 1H1C H 0 0 N N N 89.696 -70.419 4.024 1.270  1.212  1.744  H1C1 DTL 9  
DTL H1C2 2H1C H 0 0 N N N 89.036 -70.219 2.477 1.270  -0.567 1.744  H1C2 DTL 10 
DTL H2   H2   H 0 1 N N N 91.052 -68.218 3.728 -0.995 1.212  0.738  H2   DTL 11 
DTL H3   H3   H 0 1 N N N 91.008 -68.246 1.214 0.995  1.212  -0.738 H3   DTL 12 
DTL H4C1 1H4C H 0 0 N N N 89.745 -65.783 2.636 -1.270 -0.567 -1.744 H4C1 DTL 13 
DTL H4C2 2H4C H 0 0 N N N 90.189 -65.713 1.003 -1.270 1.212  -1.744 H4C2 DTL 14 
DTL H1   H1   H 0 1 N N N 91.017 -71.477 2.395 0.628  0.322  3.757  H1   DTL 15 
DTL HA   HA   H 0 1 N N N 89.098 -66.966 4.006 -0.599 -1.606 0.694  HA   DTL 16 
DTL HB   HB   H 0 1 N N N 88.982 -67.585 0.211 0.599  -1.606 -0.694 HB   DTL 17 
DTL H4   H4   H 0 1 N N N 91.988 -65.103 2.397 -0.628 0.322  -3.757 H4   DTL 18 
# 
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 
DTL C1 C2   SING N N 1  
DTL C1 O1   SING N N 2  
DTL C1 H1C1 SING N N 3  
DTL C1 H1C2 SING N N 4  
DTL C2 C3   SING N N 5  
DTL C2 O2   SING N N 6  
DTL C2 H2   SING N N 7  
DTL C3 C4   SING N N 8  
DTL C3 O3   SING N N 9  
DTL C3 H3   SING N N 10 
DTL C4 O4   SING N N 11 
DTL C4 H4C1 SING N N 12 
DTL C4 H4C2 SING N N 13 
DTL O1 H1   SING N N 14 
DTL O2 HA   SING N N 15 
DTL O3 HB   SING N N 16 
DTL O4 H4   SING N N 17 
# 
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 
DTL SMILES           ACDLabs              10.04 OCC(O)C(O)CO                                              
DTL InChI            InChI                1.02b InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1 
DTL InChIKey         InChI                1.02b UNXHWFMMPAWVPI-IMJSIDKUBD                                 
DTL SMILES_CANONICAL CACTVS               3.341 OC[C@H](O)[C@@H](O)CO                                     
DTL SMILES           CACTVS               3.341 OC[CH](O)[CH](O)CO                                        
DTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H](CO)O)O)O                                   
DTL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(CO)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 
DTL "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S)-butane-1,2,3,4-tetrol 
DTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-butane-1,2,3,4-tetrol 
# 
