data_RKJ # _chem_comp.id RKJ _chem_comp.name "(4R,4aS,7aS,9S)-6-ethyl-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 "C14 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _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 263.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKJ _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 5QY0 _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 RKJ N1 N1 N 0 1 N N N 4.312 31.272 11.935 -0.191 -1.197 1.083 N1 RKJ 1 RKJ N3 N2 N 0 1 Y N N 8.121 33.510 13.031 3.772 -0.257 -0.535 N3 RKJ 2 RKJ C4 C1 C 0 1 N N S 4.207 30.938 14.246 -0.969 -0.317 -1.010 C4 RKJ 3 RKJ C5 C2 C 0 1 N N N 3.059 30.014 14.644 -2.484 -0.582 -0.959 C5 RKJ 4 RKJ C6 C3 C 0 1 N N N 4.103 28.953 12.815 -1.897 0.616 1.039 C6 RKJ 5 RKJ C7 C4 C 0 1 N N S 4.802 30.314 12.948 -0.606 0.067 0.444 C7 RKJ 6 RKJ C8 C5 C 0 1 N N R 6.359 30.255 12.938 0.536 1.080 0.476 C8 RKJ 7 RKJ C10 C6 C 0 1 Y N N 6.036 32.731 12.759 1.842 -0.983 -0.153 C10 RKJ 8 RKJ C13 C7 C 0 1 N N N 1.982 28.021 13.661 -4.077 0.955 0.029 C13 RKJ 9 RKJ C1 C8 C 0 1 N N N 4.669 31.144 10.519 0.617 -0.939 2.283 C1 RKJ 10 RKJ C11 C9 C 0 1 Y N N 8.182 32.207 13.112 3.083 0.807 -0.211 C11 RKJ 11 RKJ C12 C10 C 0 1 N N N 9.466 31.486 13.351 3.585 2.226 -0.138 C12 RKJ 12 RKJ C14 C11 C 0 1 N N N 1.122 28.075 14.897 -5.303 0.220 -0.516 C14 RKJ 13 RKJ C2 C12 C 0 1 N N S 4.550 32.593 12.548 0.624 -1.867 0.020 C2 RKJ 14 RKJ C3 C13 C 0 1 N N N 3.768 32.368 13.844 -0.233 -1.651 -1.258 C3 RKJ 15 RKJ C9 C14 C 0 1 Y N N 6.883 31.667 12.959 1.788 0.359 0.054 C9 RKJ 16 RKJ N2 N3 N 0 1 N N N 2.800 29.206 13.443 -3.004 -0.013 0.295 N2 RKJ 17 RKJ O1 O1 O 0 1 N N N 6.793 29.460 14.046 0.263 2.150 -0.431 O1 RKJ 18 RKJ O2 O2 O 0 1 Y N N 6.754 33.878 12.817 3.088 -1.264 -0.504 O2 RKJ 19 RKJ H2 H2 H 0 1 N N N 4.970 30.977 15.037 -0.703 0.458 -1.730 H2 RKJ 20 RKJ H3 H3 H 0 1 N N N 2.168 30.598 14.919 -2.970 -0.105 -1.809 H3 RKJ 21 RKJ H4 H4 H 0 1 N N N 3.352 29.372 15.488 -2.671 -1.656 -0.981 H4 RKJ 22 RKJ H5 H5 H 0 1 N N N 3.987 28.666 11.759 -1.961 0.356 2.096 H5 RKJ 23 RKJ H6 H6 H 0 1 N N N 4.657 28.167 13.350 -1.933 1.699 0.918 H6 RKJ 24 RKJ H7 H7 H 0 1 N N N 6.673 29.779 11.998 0.657 1.471 1.486 H7 RKJ 25 RKJ H8 H8 H 0 1 N N N 1.323 27.893 12.789 -3.734 1.684 -0.705 H8 RKJ 26 RKJ H9 H9 H 0 1 N N N 2.651 27.152 13.746 -4.341 1.467 0.954 H9 RKJ 27 RKJ H10 H10 H 0 1 N N N 4.448 30.123 10.176 1.454 -0.289 2.024 H10 RKJ 28 RKJ H11 H11 H 0 1 N N N 4.085 31.864 9.927 0.001 -0.454 3.039 H11 RKJ 29 RKJ H12 H12 H 0 1 N N N 5.742 31.350 10.391 0.998 -1.882 2.674 H12 RKJ 30 RKJ H13 H13 H 0 1 N N N 10.285 32.215 13.438 3.457 2.707 -1.108 H13 RKJ 31 RKJ H14 H14 H 0 1 N N N 9.392 30.904 14.282 3.020 2.773 0.616 H14 RKJ 32 RKJ H15 H15 H 0 1 N N N 9.667 30.807 12.509 4.642 2.224 0.129 H15 RKJ 33 RKJ H16 H16 H 0 1 N N N 0.542 27.144 14.982 -5.646 -0.510 0.218 H16 RKJ 34 RKJ H17 H17 H 0 1 N N N 1.762 28.190 15.784 -6.099 0.938 -0.714 H17 RKJ 35 RKJ H18 H18 H 0 1 N N N 0.434 28.931 14.828 -5.038 -0.293 -1.441 H18 RKJ 36 RKJ H19 H19 H 0 1 N N N 4.134 33.420 11.954 0.862 -2.910 0.234 H19 RKJ 37 RKJ H20 H20 H 0 1 N N N 4.050 33.103 14.613 -0.949 -2.464 -1.377 H20 RKJ 38 RKJ H21 H21 H 0 1 N N N 2.683 32.418 13.669 0.408 -1.575 -2.136 H21 RKJ 39 RKJ H23 H23 H 0 1 N N N 7.742 29.416 14.052 0.951 2.828 -0.458 H23 RKJ 40 # # 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 RKJ C1 N1 SING N N 1 RKJ N1 C2 SING N N 2 RKJ N1 C7 SING N N 3 RKJ C2 C10 SING N N 4 RKJ C2 C3 SING N N 5 RKJ C10 O2 SING Y N 6 RKJ C10 C9 DOUB Y N 7 RKJ C6 C7 SING N N 8 RKJ C6 N2 SING N N 9 RKJ O2 N3 SING Y N 10 RKJ C8 C7 SING N N 11 RKJ C8 C9 SING N N 12 RKJ C8 O1 SING N N 13 RKJ C7 C4 SING N N 14 RKJ C9 C11 SING Y N 15 RKJ N3 C11 DOUB Y N 16 RKJ C11 C12 SING N N 17 RKJ N2 C13 SING N N 18 RKJ N2 C5 SING N N 19 RKJ C13 C14 SING N N 20 RKJ C3 C4 SING N N 21 RKJ C4 C5 SING N N 22 RKJ C4 H2 SING N N 23 RKJ C5 H3 SING N N 24 RKJ C5 H4 SING N N 25 RKJ C6 H5 SING N N 26 RKJ C6 H6 SING N N 27 RKJ C8 H7 SING N N 28 RKJ C13 H8 SING N N 29 RKJ C13 H9 SING N N 30 RKJ C1 H10 SING N N 31 RKJ C1 H11 SING N N 32 RKJ C1 H12 SING N N 33 RKJ C12 H13 SING N N 34 RKJ C12 H14 SING N N 35 RKJ C12 H15 SING N N 36 RKJ C14 H16 SING N N 37 RKJ C14 H17 SING N N 38 RKJ C14 H18 SING N N 39 RKJ C2 H19 SING N N 40 RKJ C3 H20 SING N N 41 RKJ C3 H21 SING N N 42 RKJ O1 H23 SING N N 43 # # 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 RKJ SMILES ACDLabs 12.01 "N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C" RKJ InChI InChI 1.03 "InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1" RKJ InChIKey InChI 1.03 BZPBUUKNGNRKPU-DUBDDPSESA-N RKJ SMILES_CANONICAL CACTVS 3.385 "CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34" RKJ SMILES CACTVS 3.385 "CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34" RKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O" RKJ SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O" # _pdbx_chem_comp_identifier.comp_id RKJ _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)-6-ethyl-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 RKJ "Create component" 2020-02-13 RCSB RKJ "Initial release" 2020-04-08 RCSB ##