data_HT3
# 
_chem_comp.id                                    HT3 
_chem_comp.name                                  "(2R,3S)-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                     2010-10-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                     HT3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3I4D 
_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 
HT3 C1  C1  C 0 1 N N N 24.684 -60.648 70.917 -2.776 -0.465 0.361  C1  HT3 1  
HT3 O1  O1  O 0 1 N N N 23.750 -61.589 71.424 -3.984 0.054  -0.199 O1  HT3 2  
HT3 C2  C2  C 0 1 N N R 24.117 -59.266 71.206 -1.577 0.267  -0.247 C2  HT3 3  
HT3 O2  O2  O 0 1 N N N 23.243 -59.466 72.345 -1.613 1.642  0.140  O2  HT3 4  
HT3 C3  C3  C 0 1 N N S 25.197 -58.182 71.371 -0.282 -0.371 0.258  C3  HT3 5  
HT3 O3  O3  O 0 1 N N N 26.330 -58.297 70.439 -0.246 -1.747 -0.129 O3  HT3 6  
HT3 C4  C4  C 0 1 N N N 24.540 -56.785 71.271 0.917  0.360  -0.350 C4  HT3 7  
HT3 C5  C5  C 0 1 N N N 25.575 -55.668 70.971 2.211  -0.195 0.250  C5  HT3 8  
HT3 C6  C6  C 0 1 N N N 25.233 -54.253 71.488 3.409  0.536  -0.357 C6  HT3 9  
HT3 C7  C7  C 0 1 N N N 26.383 -53.256 71.332 4.703  -0.019 0.242  C7  HT3 10 
HT3 H1  H1  H 0 1 N N N 25.659 -60.773 71.410 -2.783 -0.317 1.440  H1  HT3 11 
HT3 H1A H1A H 0 1 N N N 24.819 -60.788 69.834 -2.702 -1.530 0.140  H1A HT3 12 
HT3 HO1 HO1 H 0 1 N N N 24.068 -62.470 71.263 -4.787 -0.364 0.141  HO1 HT3 13 
HT3 H2  H2  H 0 1 N N N 23.549 -58.854 70.359 -1.619 0.193  -1.334 H2  HT3 14 
HT3 HO2 HO2 H 0 1 N N N 22.846 -58.638 72.589 -1.579 1.783  1.096  HO2 HT3 15 
HT3 H3  H3  H 0 1 N N N 25.638 -58.331 72.368 -0.240 -0.298 1.344  H3  HT3 16 
HT3 HO3 HO3 H 0 1 N N N 26.949 -57.596 70.604 -0.280 -1.888 -1.085 HO3 HT3 17 
HT3 H4  H4  H 0 1 N N N 23.800 -56.804 70.457 0.924  0.212  -1.429 H4  HT3 18 
HT3 H4A H4A H 0 1 N N N 24.050 -56.559 72.230 0.843  1.425  -0.129 H4A HT3 19 
HT3 H5  H5  H 0 1 N N N 26.522 -55.967 71.444 2.204  -0.047 1.330  H5  HT3 20 
HT3 H5A H5A H 0 1 N N N 25.672 -55.600 69.877 2.285  -1.260 0.030  H5A HT3 21 
HT3 H6  H6  H 0 1 N N N 24.372 -53.877 70.916 3.417  0.388  -1.437 H6  HT3 22 
HT3 H6A H6A H 0 1 N N N 24.986 -54.328 72.557 3.335  1.601  -0.137 H6A HT3 23 
HT3 H7  H7  H 0 1 N N N 26.072 -52.274 71.718 4.696  0.129  1.322  H7  HT3 24 
HT3 H7A H7A H 0 1 N N N 27.257 -53.613 71.897 4.778  -1.084 0.022  H7A HT3 25 
HT3 H7B H7B H 0 1 N N N 26.647 -53.165 70.268 5.557  0.502  -0.191 H7B HT3 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 
HT3 C1 O1  SING N N 1  
HT3 C1 C2  SING N N 2  
HT3 C2 O2  SING N N 3  
HT3 C2 C3  SING N N 4  
HT3 C3 O3  SING N N 5  
HT3 C3 C4  SING N N 6  
HT3 C4 C5  SING N N 7  
HT3 C5 C6  SING N N 8  
HT3 C6 C7  SING N N 9  
HT3 C1 H1  SING N N 10 
HT3 C1 H1A SING N N 11 
HT3 O1 HO1 SING N N 12 
HT3 C2 H2  SING N N 13 
HT3 O2 HO2 SING N N 14 
HT3 C3 H3  SING N N 15 
HT3 O3 HO3 SING N N 16 
HT3 C4 H4  SING N N 17 
HT3 C4 H4A SING N N 18 
HT3 C5 H5  SING N N 19 
HT3 C5 H5A SING N N 20 
HT3 C6 H6  SING N N 21 
HT3 C6 H6A SING N N 22 
HT3 C7 H7  SING N N 23 
HT3 C7 H7A SING N N 24 
HT3 C7 H7B 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 
HT3 SMILES           ACDLabs              12.01 "OC(CCCC)C(O)CO"                                                       
HT3 SMILES_CANONICAL CACTVS               3.370 "CCCC[C@H](O)[C@H](O)CO"                                               
HT3 SMILES           CACTVS               3.370 "CCCC[CH](O)[CH](O)CO"                                                 
HT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[C@@H]([C@@H](CO)O)O"                                             
HT3 SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCC(C(CO)O)O"                                                       
HT3 InChI            InChI                1.03  "InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m0/s1" 
HT3 InChIKey         InChI                1.03  HXYCHJFUBNTKQR-NKWVEPMBSA-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 
HT3 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3S)-heptane-1,2,3-triol" 
HT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S)-heptane-1,2,3-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HT3 "Create component"  2010-10-20 PDBJ 
HT3 "Modify descriptor" 2011-06-04 RCSB 
# 
