data_UAA # _chem_comp.id UAA _chem_comp.name "URACIL-6-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-CARBOXYMETHYLURACIL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 170.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UAA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GT8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 UAA O2 O2 O 0 1 N N N 44.876 75.750 49.402 1.627 -1.332 4.433 O2 UAA 1 UAA N3 N3 N 0 1 N N N 44.330 73.716 48.586 3.318 -0.241 3.341 N3 UAA 2 UAA C4 C4 C 0 1 N N N 44.317 72.354 48.559 3.804 0.532 2.298 C4 UAA 3 UAA C5 C5 C 0 1 N N N 45.050 71.731 49.639 2.789 0.930 1.282 C5 UAA 4 UAA C6 C6 C 0 1 N N N 45.684 72.534 50.577 1.511 0.540 1.416 C6 UAA 5 UAA C7 C7 C 0 1 N N N 46.483 71.924 51.720 0.441 0.902 0.436 C7 UAA 6 UAA C8 C8 C 0 1 N N N 47.952 71.733 51.376 0.289 -0.097 -0.672 C8 UAA 7 UAA O8A O8A O 0 1 N N N 48.416 71.995 50.279 0.939 -1.122 -0.811 O8A UAA 8 UAA O8B O8B O 0 1 N N N 48.774 71.267 52.329 -0.691 0.299 -1.524 O8B UAA 9 UAA O4 O4 O 0 1 N N N 43.734 71.708 47.695 4.975 0.883 2.183 O4 UAA 10 UAA C2 C2 C 0 1 N N N 44.939 74.540 49.489 2.012 -0.615 3.440 C2 UAA 11 UAA N1 N1 N 0 1 N N N 45.620 73.921 50.487 1.123 -0.230 2.490 N1 UAA 12 UAA H3 H3 H 0 1 N N N 43.829 74.171 47.850 3.968 -0.539 4.062 H3 UAA 13 UAA H5 H5 H 0 1 N N N 45.103 70.655 49.715 3.126 1.535 0.448 H5 UAA 14 UAA H7C1 1H7C H 0 0 N N N 46.058 70.931 51.930 0.701 1.872 0.008 H7C1 UAA 15 UAA H7C2 2H7C H 0 0 N N N 46.415 72.596 52.588 -0.500 0.969 0.987 H7C2 UAA 16 UAA H1 H1 H 0 1 N N N 46.088 74.476 51.175 0.148 -0.506 2.559 H1 UAA 17 UAA HO1 HO1 H 0 1 N N N 49.657 71.206 51.984 -0.813 -0.336 -2.262 HO1 UAA 18 # # 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 UAA O2 C2 DOUB N N 1 UAA N3 C4 SING N N 2 UAA N3 C2 SING N N 3 UAA N3 H3 SING N N 4 UAA C4 C5 SING N N 5 UAA C4 O4 DOUB N N 6 UAA C5 C6 DOUB N N 7 UAA C5 H5 SING N N 8 UAA C6 C7 SING N N 9 UAA C6 N1 SING N N 10 UAA C7 C8 SING N N 11 UAA C7 H7C1 SING N N 12 UAA C7 H7C2 SING N N 13 UAA C8 O8A DOUB N N 14 UAA C8 O8B SING N N 15 UAA C2 N1 SING N N 16 UAA N1 H1 SING N N 17 UAA HO1 O8B SING N N 18 # # 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 UAA SMILES ACDLabs 10.04 "O=C1NC(=CC(=O)N1)CC(=O)O" UAA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC1=CC(=O)NC(=O)N1" UAA SMILES CACTVS 3.341 "OC(=O)CC1=CC(=O)NC(=O)N1" UAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)NC1=O)CC(=O)O" UAA SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)NC1=O)CC(=O)O" UAA InChI InChI 1.03 "InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)" UAA InChIKey InChI 1.03 NQAUNZZEYKWTHM-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 UAA "SYSTEMATIC NAME" ACDLabs 10.04 "(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid" UAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,6-dioxo-3H-pyrimidin-4-yl)ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UAA "Create component" 2002-01-14 RCSB UAA "Modify descriptor" 2011-06-04 RCSB UAA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UAA _pdbx_chem_comp_synonyms.name 6-CARBOXYMETHYLURACIL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##