data_5HY # _chem_comp.id 5HY _chem_comp.name "[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Hydantoin-5-acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-21 _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 158.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HY _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 3QVL _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 5HY C C C 0 1 N N N 37.337 32.220 -19.798 1.256 -1.196 -0.137 C 5HY 1 5HY N N N 0 1 N N N 37.756 30.002 -19.351 0.523 1.031 -0.277 N 5HY 2 5HY O O O 0 1 N N N 37.446 33.416 -20.061 1.331 -2.406 -0.155 O 5HY 3 5HY CA CA C 0 1 N N R 38.487 31.226 -19.702 0.046 -0.349 -0.476 CA 5HY 4 5HY CB CB C 0 1 N N N 39.528 31.615 -18.629 -1.113 -0.660 0.473 CB 5HY 5 5HY CG CG C 0 1 N N N 38.972 31.995 -17.247 -2.337 0.104 0.038 CG 5HY 6 5HY OAB OAB O 0 1 N N N 35.577 29.463 -19.089 2.506 1.904 0.366 OAB 5HY 7 5HY NAF NAF N 0 1 N N N 36.188 31.584 -19.581 2.230 -0.326 0.196 NAF 5HY 8 5HY CAI CAI C 0 1 N N N 36.451 30.295 -19.332 1.807 0.941 0.114 CAI 5HY 9 5HY OD1 OD1 O 0 1 N N N 39.810 32.097 -16.327 -3.482 -0.015 0.728 OD1 5HY 10 5HY OD2 OD2 O 0 1 N N N 37.744 32.193 -17.127 -2.287 0.824 -0.932 OD2 5HY 11 5HY HN HN H 0 1 N N N 38.162 29.108 -19.160 0.012 1.845 -0.404 HN 5HY 12 5HY HA HA H 0 1 N N N 39.095 31.152 -20.616 -0.253 -0.505 -1.513 HA 5HY 13 5HY HB HB H 0 1 N N N 40.190 30.748 -18.487 -1.324 -1.729 0.449 HB 5HY 14 5HY HBA HBA H 0 1 N N N 40.079 32.487 -19.010 -0.841 -0.365 1.486 HBA 5HY 15 5HY HNAF HNAF H 0 0 N N N 35.279 32.000 -19.601 3.125 -0.586 0.461 HNAF 5HY 16 5HY HOD1 HOD1 H 0 0 N N N 39.370 32.348 -15.523 -4.240 0.495 0.411 HOD1 5HY 17 # # 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 5HY O C DOUB N N 1 5HY C CA SING N N 2 5HY C NAF SING N N 3 5HY CA N SING N N 4 5HY N CAI SING N N 5 5HY N HN SING N N 6 5HY CA CB SING N N 7 5HY CA HA SING N N 8 5HY CB CG SING N N 9 5HY CB HB SING N N 10 5HY CB HBA SING N N 11 5HY CG OD2 DOUB N N 12 5HY CG OD1 SING N N 13 5HY CAI OAB DOUB N N 14 5HY NAF CAI SING N N 15 5HY NAF HNAF SING N N 16 5HY OD1 HOD1 SING N N 17 # # 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 5HY SMILES ACDLabs 12.01 "O=C1NC(=O)NC1CC(=O)O" 5HY SMILES_CANONICAL CACTVS 3.370 "OC(=O)C[C@H]1NC(=O)NC1=O" 5HY SMILES CACTVS 3.370 "OC(=O)C[CH]1NC(=O)NC1=O" 5HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1C(=O)NC(=O)N1)C(=O)O" 5HY SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(=O)NC(=O)N1)C(=O)O" 5HY InChI InChI 1.03 "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1" 5HY InChIKey InChI 1.03 DQQLZADYSWBCOX-UWTATZPHSA-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 5HY "SYSTEMATIC NAME" ACDLabs 12.01 "[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid" 5HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(4R)-2,5-dioxoimidazolidin-4-yl]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 5HY "Create component" 2011-03-21 RCSB 5HY "Modify descriptor" 2011-06-04 RCSB 5HY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5HY _pdbx_chem_comp_synonyms.name "Hydantoin-5-acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##