data_6HP # _chem_comp.id 6HP _chem_comp.name "1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 212.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HP _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 5JAN _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 6HP C1 C1 C 0 1 N N N 31.848 -5.299 -5.262 4.034 -0.853 -1.018 C1 6HP 1 6HP C2 C2 C 0 1 N N N 30.798 -4.326 -5.804 3.793 -0.005 0.232 C2 6HP 2 6HP C3 C3 C 0 1 N N N 30.016 -4.948 -6.964 4.801 1.145 0.271 C3 6HP 3 6HP C6 C4 C 0 1 N N N 29.064 -1.776 -3.886 0.125 -0.185 0.158 C6 6HP 4 6HP C7 C5 C 0 1 N N N 29.384 -0.512 -4.257 -0.255 1.121 0.076 C7 6HP 5 6HP C8 C6 C 0 1 N N N 29.175 0.606 -3.392 -1.622 1.429 -0.044 C8 6HP 6 6HP O9 O1 O 0 1 N N N 29.446 1.766 -3.679 -1.985 2.590 -0.120 O9 6HP 7 6HP C11 C7 C 0 1 N N N 28.390 1.426 -1.221 -3.953 0.747 -0.200 C11 6HP 8 6HP C12 C8 C 0 1 N N N 28.275 -0.981 -1.715 -2.133 -0.852 0.008 C12 6HP 9 6HP C15 C9 C 0 1 N N N 28.148 -3.374 -2.170 -0.430 -2.576 0.211 C15 6HP 10 6HP C4 C10 C 0 1 N N N 29.861 -3.868 -4.690 2.373 0.563 0.198 C4 6HP 11 6HP O5 O2 O 0 1 N N N 29.411 -2.542 -4.971 1.430 -0.508 0.279 O5 6HP 12 6HP N10 N1 N 0 1 N N N 28.622 0.304 -2.144 -2.528 0.432 -0.075 N10 6HP 13 6HP O13 O3 O 0 1 N N N 27.796 -1.178 -0.612 -2.965 -1.738 -0.022 O13 6HP 14 6HP N14 N2 N 0 1 N N N 28.506 -2.014 -2.606 -0.830 -1.170 0.123 N14 6HP 15 6HP H18 H1 H 0 1 N N N 32.393 -4.826 -4.432 3.912 -0.234 -1.906 H18 6HP 16 6HP H17 H2 H 0 1 N N N 31.351 -6.212 -4.902 5.046 -1.258 -0.993 H17 6HP 17 6HP H16 H3 H 0 1 N N N 32.555 -5.559 -6.063 3.316 -1.673 -1.045 H16 6HP 18 6HP H19 H4 H 0 1 N N N 31.325 -3.440 -6.189 3.915 -0.625 1.121 H19 6HP 19 6HP H22 H5 H 0 1 N N N 29.271 -4.228 -7.332 4.680 1.765 -0.618 H22 6HP 20 6HP H21 H6 H 0 1 N N N 30.710 -5.205 -7.778 4.630 1.749 1.161 H21 6HP 21 6HP H20 H7 H 0 1 N N N 29.506 -5.858 -6.616 5.813 0.740 0.295 H20 6HP 22 6HP H25 H8 H 0 1 N N N 29.810 -0.345 -5.235 0.483 1.909 0.102 H25 6HP 23 6HP H27 H9 H 0 1 N N N 27.955 1.047 -0.284 -4.083 1.828 -0.254 H27 6HP 24 6HP H28 H10 H 0 1 N N N 29.345 1.927 -1.005 -4.349 0.288 -1.106 H28 6HP 25 6HP H26 H11 H 0 1 N N N 27.696 2.144 -1.683 -4.488 0.360 0.667 H26 6HP 26 6HP H31 H12 H 0 1 N N N 27.734 -3.336 -1.152 -0.496 -2.908 1.247 H31 6HP 27 6HP H30 H13 H 0 1 N N N 27.397 -3.793 -2.856 -1.091 -3.182 -0.408 H30 6HP 28 6HP H29 H14 H 0 1 N N N 29.046 -4.009 -2.177 0.597 -2.684 -0.140 H29 6HP 29 6HP H23 H15 H 0 1 N N N 28.997 -4.546 -4.634 2.231 1.237 1.042 H23 6HP 30 6HP H24 H16 H 0 1 N N N 30.398 -3.879 -3.730 2.223 1.109 -0.734 H24 6HP 31 # 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 6HP C3 C2 SING N N 1 6HP C2 C1 SING N N 2 6HP C2 C4 SING N N 3 6HP O5 C4 SING N N 4 6HP O5 C6 SING N N 5 6HP C7 C6 DOUB N N 6 6HP C7 C8 SING N N 7 6HP C6 N14 SING N N 8 6HP O9 C8 DOUB N N 9 6HP C8 N10 SING N N 10 6HP N14 C15 SING N N 11 6HP N14 C12 SING N N 12 6HP N10 C12 SING N N 13 6HP N10 C11 SING N N 14 6HP C12 O13 DOUB N N 15 6HP C1 H18 SING N N 16 6HP C1 H17 SING N N 17 6HP C1 H16 SING N N 18 6HP C2 H19 SING N N 19 6HP C3 H22 SING N N 20 6HP C3 H21 SING N N 21 6HP C3 H20 SING N N 22 6HP C7 H25 SING N N 23 6HP C11 H27 SING N N 24 6HP C11 H28 SING N N 25 6HP C11 H26 SING N N 26 6HP C15 H31 SING N N 27 6HP C15 H30 SING N N 28 6HP C15 H29 SING N N 29 6HP C4 H23 SING N N 30 6HP C4 H24 SING N N 31 # 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 6HP SMILES ACDLabs 12.01 "CC(COC=1N(C(=O)N(C(C=1)=O)C)C)C" 6HP InChI InChI 1.03 "InChI=1S/C10H16N2O3/c1-7(2)6-15-9-5-8(13)11(3)10(14)12(9)4/h5,7H,6H2,1-4H3" 6HP InChIKey InChI 1.03 NBDGERYKSQRETJ-UHFFFAOYSA-N 6HP SMILES_CANONICAL CACTVS 3.385 "CC(C)COC1=CC(=O)N(C)C(=O)N1C" 6HP SMILES CACTVS 3.385 "CC(C)COC1=CC(=O)N(C)C(=O)N1C" 6HP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)COC1=CC(=O)N(C(=O)N1C)C" 6HP SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)COC1=CC(=O)N(C(=O)N1C)C" # 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 6HP "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione" 6HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1,3-dimethyl-6-(2-methylpropoxy)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 6HP "Create component" 2016-04-12 EBI 6HP "Initial release" 2016-05-25 RCSB #