data_OUB # _chem_comp.id OUB _chem_comp.name "(S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-05-29 _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 239.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUB _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 6YK5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OUB C2 C1 C 0 1 N N N -22.922 15.062 -22.580 -0.550 -1.468 0.411 C2 OUB 1 OUB C4 C2 C 0 1 Y N N -20.884 13.826 -22.408 -1.018 0.857 0.238 C4 OUB 2 OUB N1 N1 N 0 1 N N N -22.970 15.065 -21.205 -1.809 -1.820 0.119 N1 OUB 3 OUB C6 C3 C 0 1 Y N N -19.738 13.154 -20.510 -3.056 1.694 -0.272 C6 OUB 4 OUB C5 C4 C 0 1 Y N N -20.911 13.865 -21.094 -2.417 0.514 -0.088 C5 OUB 5 OUB C1 C5 C 0 1 N N N -21.999 14.504 -20.399 -2.774 -0.910 -0.136 C1 OUB 6 OUB C3 C6 C 0 1 Y N N -19.693 13.057 -22.883 -0.955 2.194 0.218 C3 OUB 7 OUB C7 C7 C 0 1 N N N -21.846 14.358 -24.634 1.272 0.095 0.804 C7 OUB 8 OUB C8 C8 C 0 1 N N S -22.979 13.413 -25.149 2.093 0.159 -0.485 C8 OUB 9 OUB C9 C9 C 0 1 N N N -23.250 13.648 -26.635 3.551 0.334 -0.143 C9 OUB 10 OUB N2 N2 N 0 1 N N N -21.850 14.395 -23.198 -0.127 -0.193 0.478 N2 OUB 11 OUB N4 N3 N 0 1 N N N -22.667 11.988 -24.905 1.914 -1.087 -1.242 N4 OUB 12 OUB O1 O1 O 0 1 N N N -22.130 14.581 -19.180 -3.909 -1.260 -0.398 O1 OUB 13 OUB O2 O2 O 0 1 N N N -23.781 15.616 -23.261 0.255 -2.352 0.632 O2 OUB 14 OUB O3 O3 O 0 1 N N N -23.156 12.675 -27.417 4.293 -0.619 -0.159 O3 OUB 15 OUB O4 O4 O 0 1 N N N -23.586 14.804 -26.975 4.024 1.548 0.178 O4 OUB 16 OUB O5 O5 O 0 1 Y N N -19.087 12.587 -21.663 -2.173 2.684 -0.087 O5 OUB 17 OUB H1 H1 H 0 1 N N N -23.755 15.499 -20.763 -2.036 -2.762 0.090 H1 OUB 18 OUB H2 H2 H 0 1 N N N -19.447 13.082 -19.473 -4.098 1.816 -0.526 H2 OUB 19 OUB H3 H3 H 0 1 N N N -19.365 12.893 -23.899 -0.072 2.784 0.414 H3 OUB 20 OUB H4 H4 H 0 1 N N N -20.873 13.985 -24.986 1.665 -0.692 1.447 H4 OUB 21 OUB H5 H5 H 0 1 N N N -22.013 15.373 -25.025 1.334 1.053 1.322 H5 OUB 22 OUB H6 H6 H 0 1 N N N -23.895 13.667 -24.596 1.758 1.002 -1.088 H6 OUB 23 OUB H7 H7 H 0 1 N N N -22.492 11.847 -23.931 2.218 -1.884 -0.703 H7 OUB 24 OUB H8 H8 H 0 1 N N N -23.442 11.424 -25.189 0.956 -1.195 -1.538 H8 OUB 25 OUB H10 H10 H 0 1 N N N -23.756 14.823 -27.910 4.965 1.610 0.390 H10 OUB 26 # # 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 OUB O3 C9 DOUB N N 1 OUB O4 C9 SING N N 2 OUB C9 C8 SING N N 3 OUB C8 N4 SING N N 4 OUB C8 C7 SING N N 5 OUB C7 N2 SING N N 6 OUB O2 C2 DOUB N N 7 OUB N2 C2 SING N N 8 OUB N2 C4 SING N N 9 OUB C3 C4 DOUB Y N 10 OUB C3 O5 SING Y N 11 OUB C2 N1 SING N N 12 OUB C4 C5 SING Y N 13 OUB O5 C6 SING Y N 14 OUB N1 C1 SING N N 15 OUB C5 C6 DOUB Y N 16 OUB C5 C1 SING N N 17 OUB C1 O1 DOUB N N 18 OUB N1 H1 SING N N 19 OUB C6 H2 SING N N 20 OUB C3 H3 SING N N 21 OUB C7 H4 SING N N 22 OUB C7 H5 SING N N 23 OUB C8 H6 SING N N 24 OUB N4 H7 SING N N 25 OUB N4 H8 SING N N 26 OUB O4 H10 SING N N 27 # # 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 OUB InChI InChI 1.03 "InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1" OUB InChIKey InChI 1.03 CAXDSUJFJPXUEH-YFKPBYRVSA-N OUB SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CN1C(=O)NC(=O)c2cocc12)C(O)=O" OUB SMILES CACTVS 3.385 "N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O" OUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(co1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N" OUB SMILES "OpenEye OEToolkits" 2.0.7 "c1c2c(co1)N(C(=O)NC2=O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id OUB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic 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 OUB "Create component" 2020-04-06 PDBE OUB "Modify name" 2020-04-28 PDBE OUB "Initial release" 2020-06-03 RCSB ##