data_RHY # _chem_comp.id RHY _chem_comp.name "1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 233.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHY _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 5QXR _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 RHY C10 C1 C 0 1 N N S 27.700 46.883 -11.012 0.065 -0.511 0.066 C10 RHY 1 RHY C17 C2 C 0 1 N N N 26.331 46.338 -10.327 1.434 -1.182 0.137 C17 RHY 2 RHY C01 C3 C 0 1 N N N 23.868 44.681 -9.750 4.658 0.912 -0.314 C01 RHY 3 RHY C02 C4 C 0 1 N N N 24.660 44.471 -11.031 3.746 -0.223 0.073 C02 RHY 4 RHY C05 C5 C 0 1 N N N 26.680 45.212 -12.497 1.755 0.982 -0.842 C05 RHY 5 RHY C06 C6 C 0 1 N N S 27.649 46.530 -12.399 0.252 0.661 -0.926 C06 RHY 6 RHY C07 C7 C 0 1 N N N 28.859 46.245 -12.893 -0.544 1.819 -0.281 C07 RHY 7 RHY C08 C8 C 0 1 N N S 29.845 46.470 -11.925 -1.231 1.156 0.944 C08 RHY 8 RHY C11 C9 C 0 1 N N N 27.913 48.379 -10.720 -1.028 -1.465 -0.410 C11 RHY 9 RHY C12 C10 C 0 1 Y N N 29.288 48.846 -11.272 -2.351 -0.760 -0.227 C12 RHY 10 RHY C14 C11 C 0 1 Y N N 31.081 49.896 -11.917 -4.435 -0.133 -0.191 C14 RHY 11 RHY C16 C12 C 0 1 Y N N 30.215 47.868 -11.855 -2.451 0.440 0.395 C16 RHY 12 RHY N04 N1 N 0 1 N N N 25.808 45.285 -11.274 2.426 -0.147 -0.188 N04 RHY 13 RHY N13 N2 N 0 1 Y N N 29.848 50.061 -11.319 -3.602 -1.121 -0.599 N13 RHY 14 RHY N15 N3 N 0 1 Y N N 31.289 48.570 -12.239 -3.729 0.796 0.405 N15 RHY 15 RHY O03 O1 O 0 1 N N N 24.363 43.667 -11.850 4.200 -1.207 0.619 O03 RHY 16 RHY O09 O2 O 0 1 N N N 29.017 46.128 -10.543 -0.302 0.097 1.312 O09 RHY 17 RHY H1 H1 H 0 1 N N N 25.602 47.155 -10.218 1.610 -1.566 1.141 H1 RHY 18 RHY H2 H2 H 0 1 N N N 26.541 45.900 -9.340 1.489 -1.994 -0.588 H2 RHY 19 RHY H3 H3 H 0 1 N N N 23.016 43.986 -9.727 4.074 1.701 -0.790 H3 RHY 20 RHY H4 H4 H 0 1 N N N 24.518 44.493 -8.882 5.144 1.308 0.577 H4 RHY 21 RHY H5 H5 H 0 1 N N N 23.498 45.716 -9.713 5.414 0.550 -1.010 H5 RHY 22 RHY H6 H6 H 0 1 N N N 26.069 45.247 -13.411 2.158 1.120 -1.845 H6 RHY 23 RHY H7 H7 H 0 1 N N N 27.279 44.289 -12.491 1.905 1.890 -0.257 H7 RHY 24 RHY H8 H8 H 0 1 N N N 27.164 47.335 -12.971 -0.074 0.421 -1.938 H8 RHY 25 RHY H9 H9 H 0 1 N N N 28.886 45.189 -13.200 0.128 2.615 0.040 H9 RHY 26 RHY H10 H10 H 0 1 N N N 29.055 46.885 -13.766 -1.291 2.205 -0.976 H10 RHY 27 RHY H11 H11 H 0 1 N N N 30.714 45.802 -12.017 -1.461 1.855 1.748 H11 RHY 28 RHY H12 H12 H 0 1 N N N 27.883 48.544 -9.633 -0.878 -1.705 -1.462 H12 RHY 29 RHY H13 H13 H 0 1 N N N 27.113 48.960 -11.201 -1.008 -2.379 0.185 H13 RHY 30 RHY H14 H14 H 0 1 N N N 31.785 50.693 -12.106 -5.506 -0.115 -0.334 H14 RHY 31 RHY H15 H15 H 0 1 N N N 29.452 50.917 -10.987 -3.853 -1.932 -1.068 H15 RHY 32 # # 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 RHY C07 C06 SING N N 1 RHY C07 C08 SING N N 2 RHY C05 C06 SING N N 3 RHY C05 N04 SING N N 4 RHY C06 C10 SING N N 5 RHY N15 C14 DOUB Y N 6 RHY N15 C16 SING Y N 7 RHY C08 C16 SING N N 8 RHY C08 O09 SING N N 9 RHY C14 N13 SING Y N 10 RHY C16 C12 DOUB Y N 11 RHY O03 C02 DOUB N N 12 RHY N13 C12 SING Y N 13 RHY N04 C02 SING N N 14 RHY N04 C17 SING N N 15 RHY C12 C11 SING N N 16 RHY C02 C01 SING N N 17 RHY C10 C11 SING N N 18 RHY C10 O09 SING N N 19 RHY C10 C17 SING N N 20 RHY C17 H1 SING N N 21 RHY C17 H2 SING N N 22 RHY C01 H3 SING N N 23 RHY C01 H4 SING N N 24 RHY C01 H5 SING N N 25 RHY C05 H6 SING N N 26 RHY C05 H7 SING N N 27 RHY C06 H8 SING N N 28 RHY C07 H9 SING N N 29 RHY C07 H10 SING N N 30 RHY C08 H11 SING N N 31 RHY C11 H12 SING N N 32 RHY C11 H13 SING N N 33 RHY C14 H14 SING N N 34 RHY N13 H15 SING N N 35 # # 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 RHY SMILES ACDLabs 12.01 "C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4" RHY InChI InChI 1.03 "InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1" RHY InChIKey InChI 1.03 FORSPVAMISDLIE-PTOFAABTSA-N RHY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34" RHY SMILES CACTVS 3.385 "CC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34" RHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3" RHY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3" # _pdbx_chem_comp_identifier.comp_id RHY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHY "Create component" 2020-02-12 RCSB RHY "Initial release" 2020-04-08 RCSB ##