data_2UC # _chem_comp.id 2UC _chem_comp.name "1-[3-(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 2014-02-07 _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 2UC _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 4OMC _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 2UC C8 C8 C 0 1 Y N N N N N 34.453 23.829 -7.570 -0.204 -0.956 0.352 C8 2UC 1 2UC C5 C5 C 0 1 Y N N N N N 33.865 25.098 -7.710 0.839 -0.113 0.689 C5 2UC 2 2UC C6 C6 C 0 1 Y N N N N N 33.109 23.043 -9.485 1.337 -2.424 -0.744 C6 2UC 3 2UC N1 N1 N 0 1 N N N N N N 35.127 22.354 -5.732 -2.249 0.191 -0.276 N1 2UC 4 2UC C2 C2 C 0 1 N N N Y N Y 30.941 26.738 -7.904 3.459 1.516 -0.417 C2 2UC 5 2UC N2 N2 N 0 1 N N N N N N 33.916 23.458 -4.088 -4.206 0.314 0.963 N2 2UC 6 2UC N3 N3 N 0 1 N N N N N N 34.103 21.167 -4.056 -4.142 1.379 -1.097 N3 2UC 7 2UC C4 C4 C 0 1 Y N N N N N 32.530 24.331 -9.604 2.379 -1.579 -0.413 C4 2UC 8 2UC C1 C1 C 0 1 N N N N N N 32.185 26.686 -8.754 3.267 0.494 0.674 C1 2UC 9 2UC O1 O1 O 0 1 N N N Y N Y 30.032 25.935 -8.029 3.438 2.694 -0.151 O1 2UC 10 2UC C3 C3 C 0 1 Y N N N N N 32.900 25.364 -8.714 2.130 -0.425 0.307 C3 2UC 11 2UC C7 C7 C 0 1 Y N N N N N 34.071 22.800 -8.459 0.045 -2.112 -0.363 C7 2UC 12 2UC C9 C9 C 0 1 N N N N N N 35.465 23.560 -6.485 -1.612 -0.616 0.768 C9 2UC 13 2UC C10 C10 C 0 1 N N N N N N 34.366 22.327 -4.637 -3.545 0.622 -0.117 C10 2UC 14 2UC H1 H1 H 0 1 N N N N N N 34.156 25.890 -7.036 0.645 0.788 1.251 H1 2UC 15 2UC H2 H2 H 0 1 N N N N N N 32.825 22.253 -10.164 1.531 -3.328 -1.303 H2 2UC 16 2UC H3 H3 H 0 1 N N N N N N 35.494 21.484 -6.062 -1.757 0.420 -1.079 H3 2UC 17 2UC H4 H4 H 0 1 N Y N Y N Y 30.852 27.514 -7.158 3.615 1.195 -1.436 H4 2UC 18 2UC H5 H5 H 0 1 N N N N N N 33.400 23.287 -3.249 -5.120 0.618 1.075 H5 2UC 19 2UC H6 H6 H 0 1 N N N N N N 33.570 21.141 -3.210 -3.650 1.608 -1.900 H6 2UC 20 2UC H7 H7 H 0 1 N N N N N N 34.437 20.317 -4.463 -5.056 1.683 -0.984 H7 2UC 21 2UC H8 H8 H 0 1 N N N N N N 31.803 24.524 -10.379 3.388 -1.823 -0.711 H8 2UC 22 2UC H9 H9 H 0 1 N N N N N N 32.878 27.464 -8.401 4.181 -0.088 0.791 H9 2UC 23 2UC H10 H10 H 0 1 N N N N N N 31.900 26.894 -9.796 3.036 1.001 1.611 H10 2UC 24 2UC H11 H11 H 0 1 N N N N N N 34.512 21.819 -8.361 -0.769 -2.773 -0.621 H11 2UC 25 2UC H12 H12 H 0 1 N N N N N N 36.456 23.430 -6.944 -2.180 -1.535 0.915 H12 2UC 26 2UC H13 H13 H 0 1 N N N N N N 35.489 24.418 -5.797 -1.589 -0.051 1.700 H13 2UC 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 2UC C4 C6 DOUB Y N 1 2UC C4 C3 SING Y N 2 2UC C6 C7 SING Y N 3 2UC C1 C3 SING N N 4 2UC C1 C2 SING N N 5 2UC C3 C5 DOUB Y N 6 2UC C7 C8 DOUB Y N 7 2UC O1 C2 DOUB N N 8 2UC C5 C8 SING Y N 9 2UC C8 C9 SING N N 10 2UC C9 N1 SING N N 11 2UC N1 C10 SING N N 12 2UC C10 N2 DOUB N N 13 2UC C10 N3 SING N N 14 2UC C5 H1 SING N N 15 2UC C6 H2 SING N N 16 2UC N1 H3 SING N N 17 2UC C2 H4 SING N N 18 2UC N2 H5 SING N N 19 2UC N3 H6 SING N N 20 2UC N3 H7 SING N N 21 2UC C4 H8 SING N N 22 2UC C1 H9 SING N N 23 2UC C1 H10 SING N N 24 2UC C7 H11 SING N N 25 2UC C9 H12 SING N N 26 2UC C9 H13 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 2UC SMILES ACDLabs 12.01 "O=CCc1cccc(c1)CNC(=[N@H])N" 2UC InChI InChI 1.03 "InChI=1S/C10H13N3O/c11-10(12)13-7-9-3-1-2-8(6-9)4-5-14/h1-3,5-6H,4,7H2,(H4,11,12,13)" 2UC InChIKey InChI 1.03 ROVJVJPDBIXZTC-UHFFFAOYSA-N 2UC SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCc1cccc(CC=O)c1" 2UC SMILES CACTVS 3.385 "NC(=N)NCc1cccc(CC=O)c1" 2UC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCc1cccc(c1)CC=O" 2UC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)CNC(=N)N)CC=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 2UC "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(2-oxoethyl)benzyl]guanidine" 2UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[3-(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 2UC "Create component" 2014-02-07 RCSB 2UC "Initial release" 2014-04-09 RCSB 2UC "Modify backbone" 2023-11-03 PDBE #