data_UBP # _chem_comp.id UBP _chem_comp.name "3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-09 _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 271.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UBP _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 3H03 _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 UBP N1 N1 N 0 1 N N N 27.983 26.510 -22.015 -1.074 -0.819 0.473 N1 UBP 1 UBP C2 C2 C 0 1 N N N 26.904 26.203 -21.125 0.001 -0.095 0.113 C2 UBP 2 UBP O2 O2 O 0 1 N N N 27.176 25.978 -19.908 -0.064 1.119 0.116 O2 UBP 3 UBP N3 N3 N 0 1 N N N 25.555 26.153 -21.570 1.150 -0.697 -0.250 N3 UBP 4 UBP C4 C4 C 0 1 N N N 25.366 26.436 -22.971 1.239 -2.042 -0.258 C4 UBP 5 UBP O4 O4 O 0 1 N N N 24.220 26.422 -23.460 2.278 -2.587 -0.585 O4 UBP 6 UBP C5 C5 C 0 1 N N N 26.388 26.734 -23.839 0.114 -2.815 0.119 C5 UBP 7 UBP C6 C6 C 0 1 N N N 27.663 26.765 -23.351 -1.023 -2.186 0.484 C6 UBP 8 UBP C7 C7 C 0 1 N N N 29.382 26.558 -21.546 -2.311 -0.136 0.863 C7 UBP 9 UBP C8 C8 C 0 1 N N S 29.637 27.847 -20.739 -3.186 0.080 -0.373 C8 UBP 10 UBP N8 N8 N 0 1 N N N 29.254 29.030 -21.640 -2.417 0.800 -1.398 N8 UBP 11 UBP C9 C9 C 0 1 N N N 31.109 27.878 -20.326 -4.399 0.890 0.005 C9 UBP 12 UBP O91 O91 O 0 1 N N N 31.722 28.829 -20.796 -4.431 2.075 -0.226 O91 UBP 13 UBP O92 O92 O 0 1 N N N 31.585 27.044 -19.616 -5.445 0.294 0.600 O92 UBP 14 UBP C1 C1 C 0 1 N N N 24.576 25.813 -20.483 2.307 0.114 -0.638 C1 UBP 15 UBP C3 C3 C 0 1 N N N 23.077 25.688 -20.687 3.154 0.418 0.599 C3 UBP 16 UBP C10 C10 C 0 1 N N N 22.399 25.361 -19.395 4.345 1.251 0.200 C10 UBP 17 UBP O3 O3 O 0 1 N N N 22.280 26.247 -18.571 5.233 1.640 1.128 O3 UBP 18 UBP O1 O1 O 0 1 N N N 22.022 24.217 -19.215 4.499 1.570 -0.955 O1 UBP 19 UBP H5 H5 H 0 1 N N N 26.188 26.938 -24.880 0.167 -3.894 0.118 H5 UBP 20 UBP H6 H6 H 0 1 N N N 28.466 26.999 -24.034 -1.891 -2.760 0.774 H6 UBP 21 UBP H7 H7 H 0 1 N N N 29.577 25.686 -20.904 -2.850 -0.747 1.587 H7 UBP 22 UBP H7A H7A H 0 1 N N N 30.051 26.546 -22.419 -2.068 0.828 1.309 H7A UBP 23 UBP H8 H8 H 0 1 N N N 29.037 27.897 -19.819 -3.502 -0.885 -0.768 H8 UBP 24 UBP HN8 HN8 H 0 1 N N N 29.171 29.858 -21.086 -2.112 1.699 -1.055 HN8 UBP 25 UBP HN8A HN8A H 0 0 N N N 29.962 29.163 -22.334 -1.633 0.250 -1.715 HN8A UBP 26 UBP HO92 HO92 H 0 0 N N N 32.505 27.234 -19.476 -6.200 0.854 0.824 HO92 UBP 27 UBP H1 H1 H 0 1 N N N 24.893 24.824 -20.119 2.907 -0.434 -1.364 H1 UBP 28 UBP H1A H1A H 0 1 N N N 24.633 26.713 -19.854 1.963 1.048 -1.081 H1A UBP 29 UBP H3 H3 H 0 1 N N N 22.684 26.642 -21.069 2.554 0.966 1.326 H3 UBP 30 UBP H3A H3A H 0 1 N N N 22.881 24.880 -21.407 3.498 -0.517 1.043 H3A UBP 31 UBP HO3 HO3 H 0 1 N N N 21.858 25.902 -17.793 5.980 2.174 0.824 HO3 UBP 32 # # 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 UBP C6 N1 SING N N 1 UBP N1 C7 SING N N 2 UBP N1 C2 SING N N 3 UBP N3 C2 SING N N 4 UBP C2 O2 DOUB N N 5 UBP C4 N3 SING N N 6 UBP N3 C1 SING N N 7 UBP C5 C4 SING N N 8 UBP O4 C4 DOUB N N 9 UBP C5 C6 DOUB N N 10 UBP C5 H5 SING N N 11 UBP C6 H6 SING N N 12 UBP C7 C8 SING N N 13 UBP C7 H7 SING N N 14 UBP C7 H7A SING N N 15 UBP N8 C8 SING N N 16 UBP C8 C9 SING N N 17 UBP C8 H8 SING N N 18 UBP N8 HN8 SING N N 19 UBP N8 HN8A SING N N 20 UBP O91 C9 DOUB N N 21 UBP C9 O92 SING N N 22 UBP O92 HO92 SING N N 23 UBP C3 C1 SING N N 24 UBP C1 H1 SING N N 25 UBP C1 H1A SING N N 26 UBP C3 C10 SING N N 27 UBP C3 H3 SING N N 28 UBP C3 H3A SING N N 29 UBP C10 O1 DOUB N N 30 UBP C10 O3 SING N N 31 UBP O3 HO3 SING N N 32 # # 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 UBP SMILES ACDLabs 10.04 "O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O" UBP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O" UBP SMILES CACTVS 3.341 "N[CH](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O" UBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N(C1=O)CCC(=O)O)C[C@@H](C(=O)O)N" UBP SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N(C1=O)CCC(=O)O)CC(C(=O)O)N" UBP InChI InChI 1.03 "InChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1" UBP InChIKey InChI 1.03 CNWDQZBURPNJRN-LURJTMIESA-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 UBP "SYSTEMATIC NAME" ACDLabs 10.04 "3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine" UBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxo-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 UBP "Create component" 2009-04-09 RCSB UBP "Modify descriptor" 2011-06-04 RCSB UBP "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UBP _pdbx_chem_comp_synonyms.name "(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##