data_UGC # _chem_comp.id UGC _chem_comp.name "(2S)-(carbamoylamino)(hydroxy)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-Ureidoglycolate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 134.091 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGC _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 4PXB _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 UGC O3 O3 O 0 1 N N N 7.990 68.574 104.809 -2.363 -0.379 -1.000 O3 UGC 1 UGC C3 C3 C 0 1 N N N 8.101 68.753 103.574 -1.701 -0.318 0.166 C3 UGC 2 UGC O4 O4 O 0 1 N N N 9.203 68.512 102.965 -2.115 -0.922 1.128 O4 UGC 3 UGC C2 C2 C 0 1 N N S 6.979 69.361 102.816 -0.442 0.503 0.277 C2 UGC 4 UGC O2 O2 O 0 1 N N N 5.699 69.064 103.194 -0.680 1.811 -0.245 O2 UGC 5 UGC N2 N2 N 0 1 N N N 7.161 69.252 101.400 0.629 -0.141 -0.488 N2 UGC 6 UGC C1 C1 C 0 1 N N N 7.410 70.606 100.991 1.883 -0.171 0.004 C1 UGC 7 UGC O1 O1 O 0 1 N N N 7.407 71.457 101.885 2.126 0.336 1.082 O1 UGC 8 UGC N1 N1 N 0 1 N N N 7.652 70.961 99.623 2.869 -0.763 -0.699 N1 UGC 9 UGC H1 H1 H 0 1 N N N 8.814 68.255 105.158 -3.166 -0.918 -1.022 H1 UGC 10 UGC H2 H2 H 0 1 N N N 7.087 70.437 103.016 -0.148 0.577 1.323 H2 UGC 11 UGC H3 H3 H 0 1 N N N 5.619 69.148 104.137 -0.947 1.822 -1.175 H3 UGC 12 UGC H4 H4 H 0 1 N N N 7.124 68.430 100.832 0.435 -0.546 -1.348 H4 UGC 13 UGC H5 H5 H 0 1 N N N 7.823 71.915 99.377 2.675 -1.168 -1.559 H5 UGC 14 UGC H6 H6 H 0 1 N N N 7.650 70.255 98.915 3.772 -0.785 -0.345 H6 UGC 15 # # 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 UGC N1 C1 SING N N 1 UGC C1 N2 SING N N 2 UGC C1 O1 DOUB N N 3 UGC N2 C2 SING N N 4 UGC C2 O2 SING N N 5 UGC C2 C3 SING N N 6 UGC O4 C3 DOUB N N 7 UGC C3 O3 SING N N 8 UGC O3 H1 SING N N 9 UGC C2 H2 SING N N 10 UGC O2 H3 SING N N 11 UGC N2 H4 SING N N 12 UGC N1 H5 SING N N 13 UGC N1 H6 SING N N 14 # # 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 UGC SMILES ACDLabs 12.01 "O=C(O)C(O)NC(=O)N" UGC InChI InChI 1.03 "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1" UGC InChIKey InChI 1.03 NWZYYCVIOKVTII-SFOWXEAESA-N UGC SMILES_CANONICAL CACTVS 3.385 "NC(=O)N[C@@H](O)C(O)=O" UGC SMILES CACTVS 3.385 "NC(=O)N[CH](O)C(O)=O" UGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@H](C(=O)O)(NC(=O)N)O" UGC SMILES "OpenEye OEToolkits" 1.7.6 "C(C(=O)O)(NC(=O)N)O" # # 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 UGC "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-(carbamoylamino)(hydroxy)ethanoic acid" UGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(aminocarbonylamino)-2-oxidanyl-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 UGC "Create component" 2014-04-09 PDBJ UGC "Initial release" 2014-07-23 RCSB UGC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UGC _pdbx_chem_comp_synonyms.name "(S)-Ureidoglycolate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##