data_RKG # _chem_comp.id RKG _chem_comp.name "methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O3" _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 249.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKG _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 5QXZ _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 RKG C13 C1 C 0 1 N N N 28.684 48.250 -11.037 1.435 1.468 -0.396 C13 RKG 1 RKG C01 C2 C 0 1 N N N 23.517 44.343 -9.357 -5.609 -0.487 0.009 C01 RKG 2 RKG C03 C3 C 0 1 N N N 25.081 44.662 -11.063 -3.366 0.327 0.058 C03 RKG 3 RKG C06 C4 C 0 1 N N N 26.653 45.694 -12.847 -1.399 -0.913 -0.863 C06 RKG 4 RKG C07 C5 C 0 1 N N S 28.077 46.479 -12.668 0.110 -0.625 -0.938 C07 RKG 5 RKG C08 C6 C 0 1 N N N 29.104 45.710 -13.087 0.879 -1.807 -0.303 C08 RKG 6 RKG C09 C7 C 0 1 N N S 30.149 45.842 -12.170 1.578 -1.171 0.931 C09 RKG 7 RKG C11 C8 C 0 1 N N S 28.219 46.794 -11.294 0.320 0.533 0.067 C11 RKG 8 RKG C12 C9 C 0 1 N N N 26.881 46.359 -10.503 -1.034 1.233 0.140 C12 RKG 9 RKG C14 C10 C 0 1 Y N N 30.076 48.359 -11.723 2.742 0.734 -0.216 C14 RKG 10 RKG C16 C11 C 0 1 Y N N 31.997 48.933 -12.622 4.813 0.063 -0.178 C16 RKG 11 RKG C18 C12 C 0 1 Y N N 30.748 47.152 -12.255 2.815 -0.475 0.394 C18 RKG 12 RKG N05 N1 N 0 1 N N N 26.311 45.326 -11.436 -2.048 0.224 -0.200 N05 RKG 13 RKG N15 N2 N 0 1 Y N N 30.870 49.402 -11.966 4.002 1.073 -0.579 N15 RKG 14 RKG N17 N3 N 0 1 Y N N 31.910 47.568 -12.792 4.086 -0.858 0.404 N17 RKG 15 RKG O02 O1 O 0 1 N N N 24.676 45.057 -9.788 -4.202 -0.666 -0.300 O02 RKG 16 RKG O04 O2 O 0 1 N N N 24.539 43.912 -11.830 -3.801 1.316 0.615 O04 RKG 17 RKG O10 O3 O 0 1 N N N 29.323 45.792 -10.771 0.669 -0.095 1.308 O10 RKG 18 RKG H1 H1 H 0 1 N N N 28.770 48.443 -9.957 1.294 1.722 -1.446 H1 RKG 19 RKG H2 H2 H 0 1 N N N 27.977 48.965 -11.483 1.433 2.375 0.208 H2 RKG 20 RKG H3 H3 H 0 1 N N N 23.230 44.682 -8.351 -5.982 0.405 -0.494 H3 RKG 21 RKG H4 H4 H 0 1 N N N 22.689 44.531 -10.057 -6.170 -1.357 -0.332 H4 RKG 22 RKG H5 H5 H 0 1 N N N 23.738 43.266 -9.332 -5.733 -0.375 1.087 H5 RKG 23 RKG H6 H6 H 0 1 N N N 25.887 46.352 -13.284 -1.802 -1.031 -1.869 H6 RKG 24 RKG H7 H7 H 0 1 N N N 26.768 44.799 -13.475 -1.572 -1.823 -0.288 H7 RKG 25 RKG H8 H8 H 0 1 N N N 28.013 47.404 -13.259 0.445 -0.382 -1.946 H8 RKG 26 RKG H9 H9 H 0 1 N N N 28.785 44.659 -13.139 0.188 -2.590 0.008 H9 RKG 27 RKG H10 H10 H 0 1 N N N 29.437 46.042 -14.081 1.618 -2.201 -0.999 H10 RKG 28 RKG H11 H11 H 0 1 N N N 30.885 45.026 -12.211 1.775 -1.879 1.736 H11 RKG 29 RKG H12 H12 H 0 1 N N N 26.194 47.209 -10.375 -1.205 1.610 1.148 H12 RKG 30 RKG H13 H13 H 0 1 N N N 27.117 45.927 -9.519 -1.069 2.054 -0.577 H13 RKG 31 RKG H14 H14 H 0 1 N N N 32.822 49.547 -12.952 5.884 0.025 -0.317 H14 RKG 32 RKG H15 H15 H 0 1 N N N 30.685 50.353 -11.719 4.272 1.883 -1.039 H15 RKG 33 # # 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 RKG C08 C07 SING N N 1 RKG C08 C09 SING N N 2 RKG C06 C07 SING N N 3 RKG C06 N05 SING N N 4 RKG N17 C16 DOUB Y N 5 RKG N17 C18 SING Y N 6 RKG C07 C11 SING N N 7 RKG C16 N15 SING Y N 8 RKG C18 C09 SING N N 9 RKG C18 C14 DOUB Y N 10 RKG C09 O10 SING N N 11 RKG N15 C14 SING Y N 12 RKG O04 C03 DOUB N N 13 RKG C14 C13 SING N N 14 RKG N05 C03 SING N N 15 RKG N05 C12 SING N N 16 RKG C11 C13 SING N N 17 RKG C11 O10 SING N N 18 RKG C11 C12 SING N N 19 RKG C03 O02 SING N N 20 RKG O02 C01 SING N N 21 RKG C13 H1 SING N N 22 RKG C13 H2 SING N N 23 RKG C01 H3 SING N N 24 RKG C01 H4 SING N N 25 RKG C01 H5 SING N N 26 RKG C06 H6 SING N N 27 RKG C06 H7 SING N N 28 RKG C07 H8 SING N N 29 RKG C08 H9 SING N N 30 RKG C08 H10 SING N N 31 RKG C09 H11 SING N N 32 RKG C12 H12 SING N N 33 RKG C12 H13 SING N N 34 RKG C16 H14 SING N N 35 RKG N15 H15 SING N N 36 # # 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 RKG SMILES ACDLabs 12.01 "C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4" RKG InChI InChI 1.03 "InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1" RKG InChIKey InChI 1.03 FQKSXZLOQOIXHN-QOSJWCAFSA-N RKG SMILES_CANONICAL CACTVS 3.385 "COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34" RKG SMILES CACTVS 3.385 "COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34" RKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3" RKG SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3" # _pdbx_chem_comp_identifier.comp_id RKG _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 "methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKG "Create component" 2020-02-13 RCSB RKG "Initial release" 2020-04-08 RCSB ##