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 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 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 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" HPT InChI InChI 1.03 "InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)" HPT InChIKey InChI 1.03 OIEJBPVNLZZLGQ-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HPT "Create component" 2000-05-24 EBI HPT "Modify descriptor" 2011-06-04 RCSB #