data_TQS # _chem_comp.id TQS _chem_comp.name "(4R,4aR,7aS,9R)-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 2020-03-30 _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 TQS _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 TQS N1 N1 N 0 1 N N N 28.754 45.386 -11.539 0.689 1.175 -1.148 N1 TQS 1 TQS N3 N2 N 0 1 Y N N 24.524 44.145 -11.441 -3.197 0.241 0.343 N3 TQS 2 TQS C4 C1 C 0 1 N N S 28.839 47.300 -12.329 1.960 0.863 0.733 C4 TQS 3 TQS C5 C2 C 0 1 N N N 28.747 48.837 -11.927 2.634 -0.280 1.445 C5 TQS 4 TQS C6 C3 C 0 1 N N N 29.707 47.453 -10.186 2.483 -0.719 -0.931 C6 TQS 5 TQS C7 C4 C 0 1 N N R 28.802 46.632 -11.064 1.277 0.057 -0.444 C7 TQS 6 TQS C8 C5 C 0 1 N N R 27.495 46.823 -10.348 0.256 -0.903 0.173 C8 TQS 7 TQS C10 C6 C 0 1 Y N N 26.489 44.924 -12.019 -1.290 1.062 0.129 C10 TQS 8 TQS C1 C7 C 0 1 N N N 29.037 44.446 -10.831 -0.235 0.712 -2.193 C1 TQS 9 TQS C11 C8 C 0 1 Y N N 24.821 45.107 -10.434 -2.398 -0.798 0.336 C11 TQS 10 TQS C12 C9 C 0 1 N N N 23.923 45.464 -9.251 -2.796 -2.247 0.447 C12 TQS 11 TQS C2 C10 C 0 1 N N R 27.751 45.415 -12.408 -0.054 1.920 -0.056 C2 TQS 12 TQS C3 C11 C 0 1 N N N 27.839 46.694 -13.100 0.805 1.678 1.234 C3 TQS 13 TQS C9 C12 C 0 1 Y N N 26.034 45.615 -10.761 -1.107 -0.292 0.206 C9 TQS 14 TQS N2 N3 N 0 1 N N N 29.395 48.873 -10.559 3.265 -1.028 0.306 N2 TQS 15 TQS O1 O1 O 0 1 N N N 27.637 46.701 -9.098 0.213 -2.103 -0.602 O1 TQS 16 TQS O2 O2 O 0 1 Y N N 25.601 44.062 -12.429 -2.578 1.287 0.235 O2 TQS 17 TQS H2 H2 H 0 1 N N N 29.821 47.141 -12.798 2.715 1.532 0.320 H2 TQS 18 TQS H3 H3 H 0 1 N N N 29.298 49.466 -12.642 3.392 0.085 2.138 H3 TQS 19 TQS H4 H4 H 0 1 N N N 27.700 49.170 -11.877 1.903 -0.902 1.962 H4 TQS 20 TQS H5 H5 H 0 1 N N N 29.488 47.272 -9.123 2.169 -1.640 -1.421 H5 TQS 21 TQS H6 H6 H 0 1 N N N 30.763 47.220 -10.388 3.076 -0.110 -1.614 H6 TQS 22 TQS H7 H7 H 0 1 N N N 27.101 47.815 -10.616 0.562 -1.145 1.191 H7 TQS 23 TQS H8 H8 H 0 1 N N N 29.911 44.701 -10.213 -0.946 0.007 -1.762 H8 TQS 24 TQS H9 H9 H 0 1 N N N 28.184 44.209 -10.179 -0.773 1.565 -2.606 H9 TQS 25 TQS H10 H10 H 0 1 N N N 29.273 43.573 -11.458 0.329 0.220 -2.985 H10 TQS 26 TQS H11 H11 H 0 1 N N N 23.004 44.862 -9.293 -2.974 -2.652 -0.549 H11 TQS 27 TQS H12 H12 H 0 1 N N N 24.455 45.256 -8.311 -1.995 -2.808 0.929 H12 TQS 28 TQS H13 H13 H 0 1 N N N 23.664 46.532 -9.297 -3.706 -2.329 1.041 H13 TQS 29 TQS H14 H14 H 0 1 N N N 28.061 44.703 -13.187 -0.260 2.966 -0.280 H14 TQS 30 TQS H15 H15 H 0 1 N N N 28.145 46.573 -14.150 0.235 1.121 1.977 H15 TQS 31 TQS H16 H16 H 0 1 N N N 26.892 47.251 -13.056 1.154 2.625 1.646 H16 TQS 32 TQS H17 H17 H 0 1 N N N 30.236 49.413 -10.591 4.234 -0.768 0.195 H17 TQS 33 TQS H19 H19 H 0 1 N N N 26.798 46.826 -8.670 -0.413 -2.762 -0.272 H19 TQS 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 TQS C3 C2 SING N N 1 TQS C3 C4 SING N N 2 TQS O2 C10 SING Y N 3 TQS O2 N3 SING Y N 4 TQS C2 C10 SING N N 5 TQS C2 N1 SING N N 6 TQS C4 C5 SING N N 7 TQS C4 C7 SING N N 8 TQS C10 C9 DOUB Y N 9 TQS C5 N2 SING N N 10 TQS N1 C7 SING N N 11 TQS N1 C1 SING N N 12 TQS N3 C11 DOUB Y N 13 TQS C7 C8 SING N N 14 TQS C7 C6 SING N N 15 TQS C9 C11 SING Y N 16 TQS C9 C8 SING N N 17 TQS N2 C6 SING N N 18 TQS C11 C12 SING N N 19 TQS C8 O1 SING N N 20 TQS C4 H2 SING N N 21 TQS C5 H3 SING N N 22 TQS C5 H4 SING N N 23 TQS C6 H5 SING N N 24 TQS C6 H6 SING N N 25 TQS C8 H7 SING N N 26 TQS C1 H8 SING N N 27 TQS C1 H9 SING N N 28 TQS C1 H10 SING N N 29 TQS C12 H11 SING N N 30 TQS C12 H12 SING N N 31 TQS C12 H13 SING N N 32 TQS C2 H14 SING N N 33 TQS C3 H15 SING N N 34 TQS C3 H16 SING N N 35 TQS N2 H17 SING N N 36 TQS 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 TQS SMILES ACDLabs 12.01 "N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C" TQS 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" TQS InChIKey InChI 1.03 ORUIQGBPSJFGIC-MDSNHJATSA-N TQS SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24" TQS SMILES CACTVS 3.385 "CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24" TQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C" TQS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2c(on1)C3CC4CNCC4(C2O)N3C" # _pdbx_chem_comp_identifier.comp_id TQS _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,4aR,7aS,9R)-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 TQS "Create component" 2020-03-30 RCSB TQS "Initial release" 2020-04-08 RCSB ##