data_2UE # _chem_comp.id 2UE _chem_comp.name "1-[4-(2-oxoethyl)benzyl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 191.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UE _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 4RYD _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 2UE C1 C1 C 0 1 N N N N N N 31.876 26.535 -9.217 3.799 -0.455 -0.093 C1 2UE 1 2UE N1 N1 N 0 1 N N N N N N 35.316 22.199 -5.746 -2.563 0.391 -0.077 N1 2UE 2 2UE O1 O1 O 0 1 N N N Y N Y 29.747 25.885 -8.352 4.933 1.583 0.242 O1 2UE 3 2UE C2 C2 C 0 1 N N N Y N Y 30.695 26.662 -8.310 4.172 0.959 -0.458 C2 2UE 4 2UE N2 N2 N 0 1 N N N N N N 34.251 23.393 -4.053 -4.503 1.744 -0.350 N2 2UE 5 2UE C3 C3 C 0 1 Y N N N N N 32.986 25.723 -8.622 2.299 -0.572 -0.009 C3 2UE 6 2UE N3 N3 N 0 1 N N N N N N 34.095 21.089 -4.151 -4.686 -0.496 0.224 N3 2UE 7 2UE C4 C4 C 0 1 Y N N N N N 32.909 24.320 -8.634 1.652 -0.332 1.189 C4 2UE 8 2UE C5 C5 C 0 1 Y N N N N N 34.038 26.343 -7.925 1.568 -0.915 -1.131 C5 2UE 9 2UE C6 C6 C 0 1 Y N N N N N 33.864 23.547 -7.940 0.276 -0.440 1.266 C6 2UE 10 2UE C7 C7 C 0 1 Y N N N N N 34.916 24.176 -7.219 -0.454 -0.788 0.145 C7 2UE 11 2UE C8 C8 C 0 1 Y N N N N N 34.994 25.578 -7.232 0.192 -1.023 -1.054 C8 2UE 12 2UE C9 C9 C 0 1 N N N N N N 35.904 23.363 -6.423 -1.954 -0.906 0.229 C9 2UE 13 2UE C10 C10 C 0 1 N N N N N N 34.559 22.233 -4.647 -3.931 0.527 -0.063 C10 2UE 14 2UE H1 H1 H 0 1 N N N N N N 32.258 27.542 -9.438 4.175 -1.138 -0.854 H1 2UE 15 2UE H1A H1A H 0 1 N N N N N N 31.551 26.053 -10.151 4.238 -0.709 0.872 H1A 2UE 16 2UE HN1 HN1 H 0 1 N N N N N N 35.499 21.300 -6.144 -2.002 1.152 -0.290 HN1 2UE 17 2UE H2 H2 H 0 1 N Y N Y N Y 30.676 27.468 -7.591 3.759 1.414 -1.346 H2 2UE 18 2UE HN2 HN2 H 0 1 N N N N N N 33.673 23.399 -3.237 -3.942 2.506 -0.563 HN2 2UE 19 2UE HN2A HN2A H 0 0 N N N N N N 34.599 24.253 -4.425 -5.469 1.840 -0.340 HN2A 2UE 20 2UE HN3 HN3 H 0 1 N N N N N N 33.532 21.234 -3.338 -5.651 -0.400 0.234 HN3 2UE 21 2UE H4 H4 H 0 1 N N N N N N 32.114 23.831 -9.177 2.223 -0.060 2.065 H4 2UE 22 2UE H5 H5 H 0 1 N N N N N N 34.113 27.420 -7.922 2.073 -1.098 -2.069 H5 2UE 23 2UE H6 H6 H 0 1 N N N N N N 33.795 22.469 -7.957 -0.228 -0.253 2.203 H6 2UE 24 2UE H8 H8 H 0 1 N N N N N N 35.796 26.074 -6.705 -0.378 -1.291 -1.931 H8 2UE 25 2UE H9 H9 H 0 1 N N N N N N 36.353 24.016 -5.660 -2.238 -1.212 1.235 H9 2UE 26 2UE H9A H9A H 0 1 N N N N N N 36.688 23.005 -7.107 -2.300 -1.649 -0.489 H9A 2UE 27 # 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 2UE C1 C3 SING N N 1 2UE C1 C2 SING N N 2 2UE C1 H1 SING N N 3 2UE C1 H1A SING N N 4 2UE C9 N1 SING N N 5 2UE N1 C10 SING N N 6 2UE N1 HN1 SING N N 7 2UE O1 C2 DOUB N N 8 2UE C2 H2 SING N N 9 2UE C10 N2 SING N N 10 2UE N2 HN2 SING N N 11 2UE N2 HN2A SING N N 12 2UE C4 C3 DOUB Y N 13 2UE C3 C5 SING Y N 14 2UE C10 N3 DOUB N N 15 2UE N3 HN3 SING N N 16 2UE C4 C6 SING Y N 17 2UE C4 H4 SING N N 18 2UE C5 C8 DOUB Y N 19 2UE C5 H5 SING N N 20 2UE C6 C7 DOUB Y N 21 2UE C6 H6 SING N N 22 2UE C8 C7 SING Y N 23 2UE C7 C9 SING N N 24 2UE C8 H8 SING N N 25 2UE C9 H9 SING N N 26 2UE C9 H9A 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 2UE SMILES ACDLabs 12.01 "C(c1ccc(cc1)CNC(N)=[N@H])C=O" 2UE InChI InChI 1.03 "InChI=1S/C10H13N3O/c11-10(12)13-7-9-3-1-8(2-4-9)5-6-14/h1-4,6H,5,7H2,(H4,11,12,13)" 2UE InChIKey InChI 1.03 WROOZSBPXWOIKA-UHFFFAOYSA-N 2UE SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCc1ccc(CC=O)cc1" 2UE SMILES CACTVS 3.385 "NC(=N)NCc1ccc(CC=O)cc1" 2UE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\NCc1ccc(cc1)CC=O" 2UE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC=O)CNC(=N)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 2UE "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(2-oxoethyl)benzyl]guanidine" 2UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[4-(2-oxidanylideneethyl)phenyl]methyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2UE "Create component" 2015-06-22 RCSB 2UE "Initial release" 2015-07-01 RCSB 2UE "Modify backbone" 2023-11-03 PDBE #