data_I5H # _chem_comp.id I5H _chem_comp.name "(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _chem_comp.pdbx_modified_date 2014-06-27 _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 229.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I5H _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 4D1A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 I5H N1 N1 N 0 1 Y N N 2.486 6.909 27.750 2.634 -1.918 -0.548 N1 I5H 1 I5H C2 C2 C 0 1 Y N N 2.605 8.113 27.152 1.352 -2.268 -0.221 C2 I5H 2 I5H C3 C3 C 0 1 Y N N 2.399 9.119 28.077 0.706 -1.211 0.296 C3 I5H 3 I5H C4 C4 C 0 1 Y N N 2.142 8.483 29.304 1.651 -0.092 0.300 C4 I5H 4 I5H C5 C5 C 0 1 Y N N 1.862 8.943 30.591 1.574 1.242 0.706 C5 I5H 5 I5H C6 C6 C 0 1 Y N N 1.650 8.004 31.611 2.664 2.055 0.574 C6 I5H 6 I5H C7 C7 C 0 1 Y N N 1.714 6.649 31.356 3.848 1.566 0.040 C7 I5H 7 I5H C8 C8 C 0 1 Y N N 1.989 6.156 30.088 3.946 0.253 -0.367 C8 I5H 8 I5H C9 C9 C 0 1 Y N N 2.199 7.095 29.075 2.849 -0.592 -0.242 C9 I5H 9 I5H C10 C10 C 0 1 N N N 2.443 10.625 27.814 -0.721 -1.182 0.779 C10 I5H 10 I5H C11 C11 C 0 1 N N S 3.536 10.910 26.878 -1.629 -0.676 -0.343 C11 I5H 11 I5H C12 C12 C 0 1 N N N 3.271 12.217 26.222 -3.085 -0.751 0.073 C12 I5H 12 I5H N13 N13 N 0 1 N N N 4.338 13.097 26.558 -3.538 0.518 0.047 N13 I5H 13 I5H C14 C14 C 0 1 N N N 5.275 12.366 27.413 -2.581 1.376 -0.325 C14 I5H 14 I5H N15 N15 N 0 1 N N N 4.760 11.016 27.597 -1.411 0.762 -0.579 N15 I5H 15 I5H O16 O16 O 0 1 N N N 2.317 12.479 25.532 -3.711 -1.746 0.369 O16 I5H 16 I5H O17 O17 O 0 1 N N N 6.291 12.794 27.885 -2.750 2.575 -0.423 O17 I5H 17 I5H HN1 HN1 H 0 1 N N N 2.591 6.023 27.298 3.294 -2.515 -0.934 HN1 I5H 18 I5H H2 H2 H 0 1 N N N 2.828 8.267 26.107 0.924 -3.250 -0.358 H2 I5H 19 I5H H5 H5 H 0 1 N N N 1.810 10.002 30.798 0.656 1.629 1.122 H5 I5H 20 I5H H6 H6 H 0 1 N N N 1.433 8.347 32.612 2.604 3.086 0.888 H6 I5H 21 I5H H7 H7 H 0 1 N N N 1.546 5.954 32.165 4.701 2.221 -0.057 H7 I5H 22 I5H H8 H8 H 0 1 N N N 2.038 5.095 29.893 4.872 -0.118 -0.781 H8 I5H 23 I5H H10 H10 H 0 1 N N N 1.488 10.952 27.377 -1.027 -2.187 1.069 H10 I5H 24 I5H H10A H10A H 0 0 N N N 2.617 11.160 28.759 -0.800 -0.516 1.638 H10A I5H 25 I5H H11 H11 H 0 1 N N N 3.599 10.117 26.118 -1.462 -1.246 -1.257 H11 I5H 26 I5H HN13 HN13 H 0 0 N N N 4.431 14.048 26.262 -4.446 0.777 0.269 HN13 I5H 27 I5H HN15 HN15 H 0 0 N N N 5.191 10.291 28.134 -0.584 1.184 -0.861 HN15 I5H 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 I5H N1 C2 SING Y N 1 I5H N1 C9 SING Y N 2 I5H C2 C3 DOUB Y N 3 I5H C3 C4 SING Y N 4 I5H C3 C10 SING N N 5 I5H C4 C5 DOUB Y N 6 I5H C4 C9 SING Y N 7 I5H C5 C6 SING Y N 8 I5H C6 C7 DOUB Y N 9 I5H C7 C8 SING Y N 10 I5H C8 C9 DOUB Y N 11 I5H C10 C11 SING N N 12 I5H C11 C12 SING N N 13 I5H C11 N15 SING N N 14 I5H C12 N13 SING N N 15 I5H C12 O16 DOUB N N 16 I5H N13 C14 SING N N 17 I5H C14 N15 SING N N 18 I5H C14 O17 DOUB N N 19 I5H N1 HN1 SING N N 20 I5H C2 H2 SING N N 21 I5H C5 H5 SING N N 22 I5H C6 H6 SING N N 23 I5H C7 H7 SING N N 24 I5H C8 H8 SING N N 25 I5H C10 H10 SING N N 26 I5H C10 H10A SING N N 27 I5H C11 H11 SING N N 28 I5H N13 HN13 SING N N 29 I5H N15 HN15 SING N N 30 # 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 I5H SMILES ACDLabs 12.01 "O=C1NC(=O)C(N1)Cc2cnc3ccccc23" I5H InChI InChI 1.03 "InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1" I5H InChIKey InChI 1.03 RUUREKIGAKIKIL-JTQLQIEISA-N I5H SMILES_CANONICAL CACTVS 3.385 "O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1" I5H SMILES CACTVS 3.385 "O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N1" I5H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)NC(=O)N3" I5H SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(=O)N3" # 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 I5H "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione" I5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I5H "Create component" 2014-05-02 EBI I5H "Initial release" 2014-07-02 RCSB #