data_HTO
# 
_chem_comp.id                                    HTO 
_chem_comp.name                                  HEPTANE-1,2,3-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 O3" 
_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                    2008-10-14 
_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                        148.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTO 
_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        2PIL 
_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 
HTO C1  C1  C 0 1 N N N 64.486 -24.057 -8.633 -0.569 -0.397 -2.765 C1  HTO 1  
HTO O1  O1  O 0 1 N N N 65.724 -24.249 -9.321 0.190  -0.402 -3.975 O1  HTO 2  
HTO C2  C2  C 0 1 N N R 64.242 -25.301 -7.728 0.379  -0.304 -1.568 C2  HTO 3  
HTO O2  O2  O 0 1 N N N 65.522 -25.900 -7.447 1.142  0.899  -1.657 O2  HTO 4  
HTO C3  C3  C 0 1 N N R 63.560 -24.962 -6.335 -0.434 -0.298 -0.272 C3  HTO 5  
HTO O3  O3  O 0 1 N N N 62.384 -24.223 -6.655 -1.316 0.825  -0.268 O3  HTO 6  
HTO C4  C4  C 0 1 N N N 64.437 -24.184 -5.358 0.514  -0.206 0.924  C4  HTO 7  
HTO C5  C5  C 0 1 N N N 63.795 -23.932 -4.001 -0.299 -0.200 2.220  C5  HTO 8  
HTO C6  C6  C 0 1 N N N 64.687 -23.032 -3.177 0.649  -0.108 3.417  C6  HTO 9  
HTO C7  C7  C 0 1 N N N 64.057 -22.812 -1.809 -0.164 -0.102 4.713  C7  HTO 10 
HTO H11 1H1 H 0 1 N N N 64.451 -23.097 -8.066 -1.151 -1.316 -2.697 H11 HTO 11 
HTO H12 2H1 H 0 1 N N N 63.635 -23.852 -9.324 -1.242 0.460  -2.762 H12 HTO 12 
HTO HO1 HO1 H 0 1 N N N 65.872 -23.490 -9.873 -0.443 -0.461 -4.703 HO1 HTO 13 
HTO H2  H2  H 0 1 N N N 63.547 -25.974 -8.282 1.051  -1.162 -1.570 H2  HTO 14 
HTO HO2 HO2 H 0 1 N N N 65.373 -26.658 -6.895 0.510  1.632  -1.651 HO2 HTO 15 
HTO H3  H3  H 0 1 N N N 63.350 -25.914 -5.795 -1.016 -1.217 -0.204 H3  HTO 16 
HTO HO3 HO3 H 0 1 N N N 61.975 -24.020 -5.821 -0.762 1.615  -0.330 HO3 HTO 17 
HTO H41 1H4 H 0 1 N N N 65.423 -24.688 -5.233 1.096  0.712  0.856  H41 HTO 18 
HTO H42 2H4 H 0 1 N N N 64.770 -23.223 -5.814 1.186  -1.064 0.922  H42 HTO 19 
HTO H51 1H5 H 0 1 N N N 62.760 -23.527 -4.094 -0.881 -1.119 2.288  H51 HTO 20 
HTO H52 2H5 H 0 1 N N N 63.548 -24.880 -3.469 -0.972 0.657  2.223  H52 HTO 21 
HTO H61 1H6 H 0 1 N N N 65.728 -23.422 -3.104 1.231  0.810  3.349  H61 HTO 22 
HTO H62 2H6 H 0 1 N N N 64.913 -22.071 -3.696 1.321  -0.965 3.415  H62 HTO 23 
HTO H71 1H7 H 0 1 N N N 64.715 -22.148 -1.201 0.511  -0.036 5.566  H71 HTO 24 
HTO H72 2H7 H 0 1 N N N 63.015 -22.421 -1.882 -0.837 0.755  4.716  H72 HTO 25 
HTO H73 3H7 H 0 1 N N N 63.830 -23.772 -1.289 -0.746 -1.020 4.781  H73 HTO 26 
# 
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 
HTO C1 O1  SING N N 1  
HTO C1 C2  SING N N 2  
HTO C1 H11 SING N N 3  
HTO C1 H12 SING N N 4  
HTO O1 HO1 SING N N 5  
HTO C2 O2  SING N N 6  
HTO C2 C3  SING N N 7  
HTO C2 H2  SING N N 8  
HTO O2 HO2 SING N N 9  
HTO C3 O3  SING N N 10 
HTO C3 C4  SING N N 11 
HTO C3 H3  SING N N 12 
HTO O3 HO3 SING N N 13 
HTO C4 C5  SING N N 14 
HTO C4 H41 SING N N 15 
HTO C4 H42 SING N N 16 
HTO C5 C6  SING N N 17 
HTO C5 H51 SING N N 18 
HTO C5 H52 SING N N 19 
HTO C6 C7  SING N N 20 
HTO C6 H61 SING N N 21 
HTO C6 H62 SING N N 22 
HTO C7 H71 SING N N 23 
HTO C7 H72 SING N N 24 
HTO C7 H73 SING N N 25 
# 
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 
HTO SMILES           ACDLabs              10.04 OC(CCCC)C(O)CO                                                      
HTO InChI            InChI                1.02b InChI=1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1 
HTO InChIKey         InChI                1.02b HXYCHJFUBNTKQR-RNFRBKRXBS                                           
HTO SMILES_CANONICAL CACTVS               3.341 CCCC[C@@H](O)[C@H](O)CO                                             
HTO SMILES           CACTVS               3.341 CCCC[CH](O)[CH](O)CO                                                
HTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@H]([C@@H](CO)O)O                                             
HTO SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(CO)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 
HTO "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R)-heptane-1,2,3-triol 
HTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R)-heptane-1,2,3-triol 
# 
