data_NMF # _chem_comp.id NMF _chem_comp.name "6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-09 _chem_comp.pdbx_modified_date 2011-07-29 _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 230.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMF _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 3RDP _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 NMF F F F 0 1 N N N 17.535 38.199 45.500 -0.781 -1.083 -1.502 F NMF 1 NMF C1 C1 C 0 1 N N N 22.497 38.165 44.923 2.062 1.333 -0.205 C1 NMF 2 NMF N1 N1 N 0 1 N N N 21.108 38.017 44.511 0.807 1.271 0.278 N1 NMF 3 NMF O1 O1 O 0 1 N N N 22.914 39.278 45.219 2.527 2.409 -0.529 O1 NMF 4 NMF C2 C2 C 0 1 N N N 22.754 35.862 44.613 2.311 -0.978 0.028 C2 NMF 5 NMF N2 N2 N 0 1 N N N 23.312 37.022 44.961 2.810 0.222 -0.331 N2 NMF 6 NMF O2 O2 O 0 1 N N N 23.530 34.763 44.656 2.988 -1.984 -0.085 O2 NMF 7 NMF C3 C3 C 0 1 N N N 21.401 35.663 44.200 0.989 -1.059 0.528 C3 NMF 8 NMF O3 O3 O 0 1 N N N 16.171 34.838 44.708 -4.479 0.484 -0.472 O3 NMF 9 NMF C4 C4 C 0 1 N N N 20.976 34.281 43.856 0.407 -2.388 0.936 C4 NMF 10 NMF C5 C5 C 0 1 N N N 20.587 36.778 44.158 0.262 0.072 0.648 C5 NMF 11 NMF C6 C6 C 0 1 N N N 20.301 39.246 44.483 0.019 2.499 0.408 C6 NMF 12 NMF C11 C11 C 0 1 N N N 19.159 36.618 43.725 -1.144 0.015 1.189 C11 NMF 13 NMF C12 C12 C 0 1 N N R 18.188 36.043 44.755 -2.140 0.148 0.035 C12 NMF 14 NMF C13 C13 C 0 1 N N N 16.805 35.918 44.084 -3.560 0.243 0.596 C13 NMF 15 NMF C14 C14 C 0 1 N N N 17.978 37.004 45.937 -2.032 -1.076 -0.876 C14 NMF 16 NMF HN2 HN2 H 0 1 N N N 24.271 37.076 45.238 3.713 0.284 -0.681 HN2 NMF 17 NMF HO3 HO3 H 0 1 N N N 15.308 34.715 44.330 -5.401 0.555 -0.189 HO3 NMF 18 NMF H4 H4 H 0 1 N N N 19.917 34.286 43.559 1.146 -3.173 0.777 H4 NMF 19 NMF H4A H4A H 0 1 N N N 21.589 33.906 43.023 0.132 -2.356 1.990 H4A NMF 20 NMF H4B H4B H 0 1 N N N 21.108 33.628 44.732 -0.479 -2.596 0.336 H4B NMF 21 NMF H6 H6 H 0 1 N N N 19.278 39.006 44.158 0.640 3.358 0.157 H6 NMF 22 NMF H6A H6A H 0 1 N N N 20.272 39.688 45.490 -0.834 2.457 -0.270 H6A NMF 23 NMF H6B H6B H 0 1 N N N 20.750 39.963 43.780 -0.338 2.595 1.434 H6B NMF 24 NMF H11 H11 H 0 1 N N N 18.789 37.618 43.454 -1.300 -0.937 1.696 H11 NMF 25 NMF H11A H11A H 0 0 N N N 19.157 35.936 42.862 -1.295 0.831 1.895 H11A NMF 26 NMF H12 H12 H 0 1 N N N 18.601 35.087 45.109 -1.914 1.048 -0.537 H12 NMF 27 NMF H13 H13 H 0 1 N N N 16.912 35.734 43.005 -3.614 1.062 1.313 H13 NMF 28 NMF H13A H13A H 0 0 N N N 16.223 36.841 44.220 -3.818 -0.692 1.093 H13A NMF 29 NMF H14 H14 H 0 1 N N N 18.934 37.144 46.462 -2.816 -1.038 -1.631 H14 NMF 30 NMF H14A H14A H 0 0 N N N 17.235 36.573 46.624 -2.145 -1.983 -0.281 H14A NMF 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 NMF F C14 SING N N 1 NMF C1 N1 SING N N 2 NMF C1 O1 DOUB N N 3 NMF C1 N2 SING N N 4 NMF N1 C5 SING N N 5 NMF N1 C6 SING N N 6 NMF C2 N2 SING N N 7 NMF C2 O2 DOUB N N 8 NMF C2 C3 SING N N 9 NMF C3 C4 SING N N 10 NMF C3 C5 DOUB N N 11 NMF O3 C13 SING N N 12 NMF C5 C11 SING N N 13 NMF C11 C12 SING N N 14 NMF C12 C13 SING N N 15 NMF C12 C14 SING N N 16 NMF N2 HN2 SING N N 17 NMF O3 HO3 SING N N 18 NMF C4 H4 SING N N 19 NMF C4 H4A SING N N 20 NMF C4 H4B SING N N 21 NMF C6 H6 SING N N 22 NMF C6 H6A SING N N 23 NMF C6 H6B SING N N 24 NMF C11 H11 SING N N 25 NMF C11 H11A SING N N 26 NMF C12 H12 SING N N 27 NMF C13 H13 SING N N 28 NMF C13 H13A SING N N 29 NMF C14 H14 SING N N 30 NMF C14 H14A 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 NMF SMILES ACDLabs 12.01 "O=C1C(=C(N(C(=O)N1)C)CC(CF)CO)C" NMF SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)NC(=O)C(=C1C[C@H](CO)CF)C" NMF SMILES CACTVS 3.370 "CN1C(=O)NC(=O)C(=C1C[CH](CO)CF)C" NMF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=C(N(C(=O)NC1=O)C)C[C@H](CO)CF" NMF SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C(N(C(=O)NC1=O)C)CC(CO)CF" NMF InChI InChI 1.03 "InChI=1S/C10H15FN2O3/c1-6-8(3-7(4-11)5-14)13(2)10(16)12-9(6)15/h7,14H,3-5H2,1-2H3,(H,12,15,16)/t7-/m0/s1" NMF InChIKey InChI 1.03 OHXHFKXQCMBBKV-ZETCQYMHSA-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 NMF "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2R)-3-fluoro-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" NMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-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 NMF "Create component" 2011-05-09 PDBJ NMF "Modify descriptor" 2011-06-04 RCSB #