data_HPT
# 
_chem_comp.id                                    HPT 
_chem_comp.name                                  6-HYDROXYPROPYLTHYMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-24 
_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                        184.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPT 
_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        1E2M 
_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 
HPT O2   O2   O 0 1 N N N 43.054 34.226 1.624  2.008  -0.482 2.595  O2   HPT 1  
HPT C3   C3   C 0 1 N N N 45.394 34.657 1.204  1.019  0.218  0.656  C3   HPT 2  
HPT C4   C4   C 0 1 N N N 45.461 35.808 2.144  2.338  0.364  -0.058 C4   HPT 3  
HPT C5   C5   C 0 1 N N N 46.456 34.321 0.402  -0.138 0.499  0.021  C5   HPT 4  
HPT C1   C1   C 0 1 N N N 45.183 32.432 -0.548 -1.352 -0.053 1.964  C1   HPT 5  
HPT N1   N1   N 0 1 N N N 46.350 33.226 -0.470 -1.326 0.361  0.684  N1   HPT 6  
HPT C2   C2   C 0 1 N N N 44.152 33.879 1.184  0.977  -0.222 2.001  C2   HPT 7  
HPT N2   N2   N 0 1 N N N 44.079 32.764 0.285  -0.213 -0.341 2.621  N2   HPT 8  
HPT O1   O1   O 0 1 N N N 45.134 31.482 -1.321 -2.419 -0.169 2.535  O1   HPT 9  
HPT O3   O3   O 0 1 N N N 50.958 34.246 0.307  -0.264 -0.907 -4.666 O3   HPT 10 
HPT C11  C11  C 0 1 N N N 47.739 35.092 0.401  -0.121 0.964  -1.412 C11  HPT 11 
HPT C12  C12  C 0 1 N N N 48.848 34.689 1.402  -0.204 -0.247 -2.342 C12  HPT 12 
HPT C13  C13  C 0 1 N N N 50.210 35.275 1.010  -0.186 0.224  -3.797 C13  HPT 13 
HPT H43  3H4  H 0 1 N N N 44.598 36.080 2.795  3.149  0.092  0.617  H43  HPT 14 
HPT H42  2H4  H 0 1 N N N 46.352 35.664 2.798  2.354  -0.291 -0.928 H42  HPT 15 
HPT H41  1H4  H 0 1 N N N 45.747 36.712 1.558  2.464  1.398  -0.379 H41  HPT 16 
HPT H1   H1   H 0 1 N N N 47.135 32.603 -0.280 -2.158 0.563  0.228  H1   HPT 17 
HPT H2   H2   H 0 1 N N N 43.230 32.199 0.237  -0.250 -0.638 3.544  H2   HPT 18 
HPT H3   H3   H 0 1 N N N 51.801 34.609 0.064  -0.250 -0.567 -5.571 H3   HPT 19 
HPT H112 2H11 H 0 0 N N N 48.163 35.085 -0.630 -0.973 1.619  -1.592 H112 HPT 20 
HPT H111 1H11 H 0 0 N N N 47.509 36.175 0.533  0.803  1.509  -1.607 H111 HPT 21 
HPT H122 2H12 H 0 0 N N N 48.572 34.966 2.446  0.648  -0.902 -2.162 H122 HPT 22 
HPT H121 1H12 H 0 0 N N N 48.902 33.582 1.523  -1.128 -0.792 -2.147 H121 HPT 23 
HPT H132 2H13 H 0 0 N N N 50.766 35.692 1.881  -1.039 0.879  -3.977 H132 HPT 24 
HPT H131 1H13 H 0 0 N N N 50.120 36.219 0.423  0.737  0.768  -3.992 H131 HPT 25 
# 
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 
HPT O2  C2   DOUB N N 1  
HPT C3  C4   SING N N 2  
HPT C3  C5   DOUB N N 3  
HPT C3  C2   SING N N 4  
HPT C4  H43  SING N N 5  
HPT C4  H42  SING N N 6  
HPT C4  H41  SING N N 7  
HPT C5  N1   SING N N 8  
HPT C5  C11  SING N N 9  
HPT C1  N1   SING N N 10 
HPT C1  N2   SING N N 11 
HPT C1  O1   DOUB N N 12 
HPT N1  H1   SING N N 13 
HPT C2  N2   SING N N 14 
HPT N2  H2   SING N N 15 
HPT O3  C13  SING N N 16 
HPT O3  H3   SING N N 17 
HPT C11 C12  SING N N 18 
HPT C11 H112 SING N N 19 
HPT C11 H111 SING N N 20 
HPT C12 C13  SING N N 21 
HPT C12 H122 SING N N 22 
HPT C12 H121 SING N N 23 
HPT C13 H132 SING N N 24 
HPT C13 H131 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 
HPT SMILES           ACDLabs              10.04 O=C1NC(=C(C(=O)N1)C)CCCO                                                                   
HPT InChI            InChI                1.02b InChI=1/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)/f/h9-10H 
HPT InChIKey         InChI                1.02b OIEJBPVNLZZLGQ-XMBMESGPCX                                                                  
HPT SMILES_CANONICAL CACTVS               3.341 CC1=C(CCCO)NC(=O)NC1=O                                                                     
HPT SMILES           CACTVS               3.341 CC1=C(CCCO)NC(=O)NC1=O                                                                     
HPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(NC(=O)NC1=O)CCCO                                                                     
HPT SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(NC(=O)NC1=O)CCCO                                                                     
# 
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 
HPT "SYSTEMATIC NAME" ACDLabs              10.04 6-(3-hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione 
HPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(3-hydroxypropyl)-5-methyl-1H-pyrimidine-2,4-dione    
# 
