data_HMU # _chem_comp.id HMU _chem_comp.name "5-HYDROXYMETHYL URACIL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 142.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMU _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 ? _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 HMU N1 N1 N 0 1 N N N 4.328 20.980 42.926 1.402 -0.001 -1.017 N1 HMU 1 HMU C2 C2 C 0 1 N N N 4.245 22.334 42.473 0.339 0.000 -1.842 C2 HMU 2 HMU O2 O2 O 0 1 N N N 5.170 23.246 42.899 0.515 0.000 -3.045 O2 HMU 3 HMU N3 N3 N 0 1 N N N 3.137 22.528 41.576 -0.914 0.002 -1.354 N3 HMU 4 HMU C4 C4 C 0 1 N N N 2.248 21.500 41.163 -1.126 -0.002 -0.023 C4 HMU 5 HMU O3 O3 O 0 1 N N N 1.211 18.816 39.902 1.042 -0.000 3.007 O3 HMU 6 HMU O4 O4 O 0 1 N N N 1.326 21.668 40.316 -2.261 -0.001 0.419 O4 HMU 7 HMU C5 C5 C 0 1 N N N 2.409 20.090 41.665 -0.017 0.001 0.856 C5 HMU 8 HMU CM5 CM5 C 0 1 N N N 1.523 18.858 41.271 -0.226 0.001 2.349 CM5 HMU 9 HMU C6 C6 C 0 1 N N N 3.480 19.923 42.592 1.230 -0.000 0.340 C6 HMU 10 HMU H1 H1 H 0 1 N N N 4.332 21.025 43.945 2.298 -0.002 -1.387 H1 HMU 11 HMU H2 H2 H 0 1 N N N 2.969 23.463 41.206 -1.669 0.003 -1.963 H2 HMU 12 HMU H3 H3 H 0 1 N N N 1.144 17.873 39.607 0.863 -0.000 3.958 H3 HMU 13 HMU HM51 1HM5 H 0 0 N N N 2.066 17.938 41.534 -0.786 -0.887 2.637 HM51 HMU 14 HMU HM52 2HM5 H 0 0 N N N 0.574 18.949 41.820 -0.783 0.892 2.637 HM52 HMU 15 HMU H6 H6 H 0 1 N N N 3.636 18.973 43.038 2.088 -0.001 0.996 H6 HMU 16 # # 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 HMU N1 C2 SING N N 1 HMU N1 C6 SING N N 2 HMU N1 H1 SING N N 3 HMU C2 O2 DOUB N N 4 HMU C2 N3 SING N N 5 HMU N3 C4 SING N N 6 HMU N3 H2 SING N N 7 HMU C4 O4 DOUB N N 8 HMU C4 C5 SING N N 9 HMU O3 CM5 SING N N 10 HMU O3 H3 SING N N 11 HMU C5 CM5 SING N N 12 HMU C5 C6 DOUB N N 13 HMU CM5 HM51 SING N N 14 HMU CM5 HM52 SING N N 15 HMU C6 H6 SING N N 16 # # 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 HMU SMILES ACDLabs 10.04 "O=C1C(=CNC(=O)N1)CO" HMU SMILES_CANONICAL CACTVS 3.341 "OCC1=CNC(=O)NC1=O" HMU SMILES CACTVS 3.341 "OCC1=CNC(=O)NC1=O" HMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)CO" HMU SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)CO" HMU InChI InChI 1.03 "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)" HMU InChIKey InChI 1.03 JDBGXEHEIRGOBU-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 HMU "SYSTEMATIC NAME" ACDLabs 10.04 "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" HMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(hydroxymethyl)-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 HMU "Create component" 2003-03-19 EBI HMU "Modify descriptor" 2011-06-04 RCSB HMU "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HMU _pdbx_chem_comp_synonyms.name "5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##