data_Z94 # _chem_comp.id Z94 _chem_comp.name "N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 233.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z94 _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 3L0T _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 Z94 C1 C1 C 0 1 N N S 49.615 33.690 37.705 1.992 0.519 -0.770 C1 Z94 1 Z94 C2 C2 C 0 1 Y N N 49.257 33.719 36.234 0.568 0.243 -0.362 C2 Z94 2 Z94 C3 C3 C 0 1 N N N 51.010 33.374 38.137 2.768 1.127 0.381 C3 Z94 3 Z94 N4 N4 N 0 1 N N N 49.225 34.776 38.568 2.706 -0.740 -1.042 N4 Z94 4 Z94 C5 C5 C 0 1 Y N N 50.044 32.978 35.289 -0.436 1.122 -0.725 C5 Z94 5 Z94 C6 C6 C 0 1 Y N N 48.124 34.421 35.742 0.267 -0.891 0.369 C6 Z94 6 Z94 N7 N7 N 0 1 N N N 51.304 34.220 39.159 3.763 0.257 0.650 N7 Z94 7 Z94 O8 O8 O 0 1 N N N 51.711 32.498 37.659 2.542 2.177 0.944 O8 Z94 8 Z94 C9 C9 C 0 1 N N N 50.278 35.109 39.415 3.723 -0.804 -0.164 C9 Z94 9 Z94 C10 C10 C 0 1 Y N N 49.739 32.933 33.929 -1.743 0.873 -0.353 C10 Z94 10 Z94 C11 C11 C 0 1 Y N N 47.804 34.380 34.360 -1.038 -1.147 0.744 C11 Z94 11 Z94 O12 O12 O 0 1 N N N 50.280 36.040 40.210 4.516 -1.723 -0.114 O12 Z94 12 Z94 C13 C13 C 0 1 Y N N 48.620 33.648 33.472 -2.047 -0.263 0.386 C13 Z94 13 Z94 N14 N14 N 0 1 N N N 48.367 33.541 32.085 -3.370 -0.519 0.764 N14 Z94 14 Z94 C15 C15 C 0 1 N N N 47.631 34.415 31.302 -4.385 -0.152 -0.043 C15 Z94 15 Z94 C16 C16 C 0 1 N N N 47.617 33.942 29.869 -5.811 -0.319 0.416 C16 Z94 16 Z94 O17 O17 O 0 1 N N N 47.054 35.445 31.637 -4.151 0.312 -1.139 O17 Z94 17 Z94 H1 H1 H 0 1 N N N 48.954 32.820 37.834 2.021 1.175 -1.640 H1 Z94 18 Z94 HN4 HN4 H 0 1 N N N 48.331 35.224 38.560 2.486 -1.396 -1.722 HN4 Z94 19 Z94 H5 H5 H 0 1 N N N 50.906 32.434 35.646 -0.198 2.005 -1.300 H5 Z94 20 Z94 H6 H6 H 0 1 N N N 47.505 34.987 36.422 1.052 -1.577 0.648 H6 Z94 21 Z94 HN7 HN7 H 0 1 N N N 52.165 34.201 39.668 4.425 0.386 1.346 HN7 Z94 22 Z94 H10 H10 H 0 1 N N N 50.348 32.362 33.244 -2.526 1.560 -0.637 H10 Z94 23 Z94 H11 H11 H 0 1 N N N 46.938 34.908 33.989 -1.273 -2.033 1.315 H11 Z94 24 Z94 HN14 HN14 H 0 0 N N N 48.762 32.749 31.619 -3.556 -0.960 1.608 HN14 Z94 25 Z94 H16 H16 H 0 1 N N N 47.038 34.647 29.255 -5.822 -0.748 1.418 H16 Z94 26 Z94 H16A H16A H 0 0 N N N 48.649 33.888 29.491 -6.304 0.653 0.431 H16A Z94 27 Z94 H16B H16B H 0 0 N N N 47.155 32.945 29.817 -6.338 -0.983 -0.270 H16B Z94 28 # # 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 Z94 C1 C2 SING N N 1 Z94 C1 C3 SING N N 2 Z94 C1 N4 SING N N 3 Z94 C2 C5 DOUB Y N 4 Z94 C2 C6 SING Y N 5 Z94 C3 N7 SING N N 6 Z94 C3 O8 DOUB N N 7 Z94 N4 C9 SING N N 8 Z94 C5 C10 SING Y N 9 Z94 C6 C11 DOUB Y N 10 Z94 N7 C9 SING N N 11 Z94 C9 O12 DOUB N N 12 Z94 C10 C13 DOUB Y N 13 Z94 C11 C13 SING Y N 14 Z94 C13 N14 SING N N 15 Z94 N14 C15 SING N N 16 Z94 C15 C16 SING N N 17 Z94 C15 O17 DOUB N N 18 Z94 C1 H1 SING N N 19 Z94 N4 HN4 SING N N 20 Z94 C5 H5 SING N N 21 Z94 C6 H6 SING N N 22 Z94 N7 HN7 SING N N 23 Z94 C10 H10 SING N N 24 Z94 C11 H11 SING N N 25 Z94 N14 HN14 SING N N 26 Z94 C16 H16 SING N N 27 Z94 C16 H16A SING N N 28 Z94 C16 H16B SING N N 29 # # 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 Z94 SMILES_CANONICAL CACTVS 3.352 "CC(=O)Nc1ccc(cc1)[C@@H]2NC(=O)NC2=O" Z94 SMILES CACTVS 3.352 "CC(=O)Nc1ccc(cc1)[CH]2NC(=O)NC2=O" Z94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1ccc(cc1)[C@H]2C(=O)NC(=O)N2" Z94 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1ccc(cc1)C2C(=O)NC(=O)N2" Z94 InChI InChI 1.03 "InChI=1S/C11H11N3O3/c1-6(15)12-8-4-2-7(3-5-8)9-10(16)14-11(17)13-9/h2-5,9H,1H3,(H,12,15)(H2,13,14,16,17)/t9-/m0/s1" Z94 InChIKey InChI 1.03 GUTQNQMNYWTMBT-VIFPVBQESA-N # _pdbx_chem_comp_identifier.comp_id Z94 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-[4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z94 "Create component" 2009-12-14 RCSB Z94 "Modify aromatic_flag" 2011-06-04 RCSB Z94 "Modify descriptor" 2011-06-04 RCSB Z94 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z94 _pdbx_chem_comp_synonyms.name "2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##