data_RGY # _chem_comp.id RGY _chem_comp.name "(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 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 235.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGY _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 5QXI _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 RGY N1 N1 N 0 1 N N N 4.330 31.016 12.017 -0.945 -0.990 1.047 N1 RGY 1 RGY N3 N2 N 0 1 Y N N 7.952 33.541 12.923 3.182 -0.592 -0.369 N3 RGY 2 RGY C4 C1 C 0 1 N N S 4.167 30.676 14.187 -1.499 -0.118 -1.120 C4 RGY 3 RGY C5 C2 C 0 1 N N N 2.799 29.924 14.548 -3.038 -0.207 -1.126 C5 RGY 4 RGY C6 C3 C 0 1 N N N 3.924 28.706 12.766 -2.414 1.007 0.849 C6 RGY 5 RGY C7 C4 C 0 1 N N S 4.697 30.043 12.949 -1.175 0.285 0.338 C7 RGY 6 RGY C8 C5 C 0 1 N N R 6.137 29.826 12.974 0.079 1.157 0.399 C8 RGY 7 RGY C10 C6 C 0 1 Y N N 5.924 32.620 12.716 1.163 -1.070 -0.074 C10 RGY 8 RGY C1 C7 C 0 1 N N N 4.521 30.878 10.803 -0.177 -0.775 2.281 C1 RGY 9 RGY C11 C8 C 0 1 Y N N 8.174 32.145 13.059 2.608 0.559 -0.126 C11 RGY 10 RGY C12 C9 C 0 1 N N N 9.507 31.462 13.297 3.271 1.912 -0.077 C12 RGY 11 RGY C2 C10 C 0 1 N N S 4.503 32.266 12.561 -0.160 -1.797 0.060 C2 RGY 12 RGY C3 C11 C 0 1 N N N 3.937 32.034 13.906 -0.915 -1.539 -1.274 C3 RGY 13 RGY C9 C12 C 0 1 Y N N 6.976 31.541 12.953 1.257 0.278 0.078 C9 RGY 14 RGY N2 N3 N 0 1 N N N 2.656 28.808 13.547 -3.521 0.705 -0.075 N2 RGY 15 RGY O1 O1 O 0 1 N N N 6.641 29.224 13.986 -0.016 2.210 -0.562 O1 RGY 16 RGY O2 O2 O 0 1 Y N N 6.525 33.796 12.717 2.383 -1.509 -0.341 O2 RGY 17 RGY H2 H2 H 0 1 N N N 4.876 30.547 15.018 -1.113 0.590 -1.854 H2 RGY 18 RGY H3 H3 H 0 1 N N N 1.950 30.619 14.469 -3.425 0.103 -2.096 H3 RGY 19 RGY H4 H4 H 0 1 N N N 2.846 29.517 15.569 -3.352 -1.228 -0.908 H4 RGY 20 RGY H5 H5 H 0 1 N N N 3.697 28.546 11.702 -2.661 0.654 1.850 H5 RGY 21 RGY H6 H6 H 0 1 N N N 4.530 27.868 13.142 -2.233 2.082 0.870 H6 RGY 22 RGY H7 H7 H 0 1 N N N 6.446 29.359 12.027 0.190 1.577 1.398 H7 RGY 23 RGY H8 H8 H 0 1 N N N 4.344 29.830 10.520 0.743 -0.240 2.047 H8 RGY 24 RGY H9 H9 H 0 1 N N N 3.830 31.529 10.247 -0.771 -0.188 2.981 H9 RGY 25 RGY H10 H10 H 0 1 N N N 5.558 31.153 10.562 0.067 -1.738 2.729 H10 RGY 26 RGY H11 H11 H 0 1 N N N 10.303 32.219 13.352 3.253 2.361 -1.070 H11 RGY 27 RGY H12 H12 H 0 1 N N N 9.468 30.902 14.243 2.735 2.554 0.622 H12 RGY 28 RGY H13 H13 H 0 1 N N N 9.717 30.769 12.469 4.304 1.799 0.252 H13 RGY 29 RGY H14 H14 H 0 1 N N N 3.950 33.050 12.023 -0.061 -2.850 0.325 H14 RGY 30 RGY H15 H15 H 0 1 N N N 4.441 32.670 14.649 -1.715 -2.267 -1.405 H15 RGY 31 RGY H16 H16 H 0 1 N N N 2.858 32.249 13.910 -0.223 -1.577 -2.115 H16 RGY 32 RGY H17 H17 H 0 1 N N N 1.894 29.005 12.929 -4.305 0.304 0.418 H17 RGY 33 RGY H19 H19 H 0 1 N N N 7.581 29.149 13.875 0.750 2.801 -0.575 H19 RGY 34 # # 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 RGY C1 N1 SING N N 1 RGY N1 C2 SING N N 2 RGY N1 C7 SING N N 3 RGY C2 C10 SING N N 4 RGY C2 C3 SING N N 5 RGY C10 O2 SING Y N 6 RGY C10 C9 DOUB Y N 7 RGY O2 N3 SING Y N 8 RGY C6 C7 SING N N 9 RGY C6 N2 SING N N 10 RGY N3 C11 DOUB Y N 11 RGY C7 C8 SING N N 12 RGY C7 C4 SING N N 13 RGY C9 C8 SING N N 14 RGY C9 C11 SING Y N 15 RGY C8 O1 SING N N 16 RGY C11 C12 SING N N 17 RGY N2 C5 SING N N 18 RGY C3 C4 SING N N 19 RGY C4 C5 SING N N 20 RGY C4 H2 SING N N 21 RGY C5 H3 SING N N 22 RGY C5 H4 SING N N 23 RGY C6 H5 SING N N 24 RGY C6 H6 SING N N 25 RGY C8 H7 SING N N 26 RGY C1 H8 SING N N 27 RGY C1 H9 SING N N 28 RGY C1 H10 SING N N 29 RGY C12 H11 SING N N 30 RGY C12 H12 SING N N 31 RGY C12 H13 SING N N 32 RGY C2 H14 SING N N 33 RGY C3 H15 SING N N 34 RGY C3 H16 SING N N 35 RGY N2 H17 SING N N 36 RGY O1 H19 SING N N 37 # # 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 RGY SMILES ACDLabs 12.01 "N1(C3c4onc(C)c4C(C12C(CNC2)C3)O)C" RGY InChI InChI 1.03 "InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8-,11+,12+/m0/s1" RGY InChIKey InChI 1.03 ORUIQGBPSJFGIC-LDDIKCJXSA-N RGY SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2C[C@H]3CNC[C@@]13[C@H](O)c4c(C)noc24" RGY SMILES CACTVS 3.385 "CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24" RGY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(on1)[C@@H]3C[C@H]4CNC[C@@]4([C@@H]2O)N3C" RGY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(on1)C3CC4CNCC4(C2O)N3C" # _pdbx_chem_comp_identifier.comp_id RGY _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 "(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RGY "Create component" 2020-02-12 RCSB RGY "Modify formula" 2020-02-25 RCSB RGY "Initial release" 2020-04-08 RCSB ##