data_RJ4 # _chem_comp.id RJ4 _chem_comp.name "(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 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 219.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJ4 _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 5QXS _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 RJ4 C10 C1 C 0 1 N N N 26.640 46.995 -10.502 0.572 -1.441 -0.188 C10 RJ4 1 RJ4 N12 N1 N 0 1 Y N N 24.757 45.198 -11.045 3.152 -1.390 -0.531 N12 RJ4 2 RJ4 C13 C2 C 0 1 Y N N 24.762 44.011 -11.742 4.100 -0.454 -0.283 C13 RJ4 3 RJ4 C15 C3 C 0 1 Y N N 26.824 44.744 -11.856 2.217 0.388 0.313 C15 RJ4 4 RJ4 C02 C4 C 0 1 N N N 31.487 48.576 -11.706 -4.084 -0.043 -0.232 C02 RJ4 5 RJ4 C04 C5 C 0 1 N N N 29.207 48.299 -12.919 -1.984 1.205 -0.774 C04 RJ4 6 RJ4 C05 C6 C 0 1 N N R 28.112 47.152 -12.498 -0.524 0.729 -0.905 C05 RJ4 7 RJ4 C06 C7 C 0 1 N N N 28.472 45.982 -13.011 0.415 1.867 -0.443 C06 RJ4 8 RJ4 C07 C8 C 0 1 N N R 28.229 44.985 -12.072 1.101 1.285 0.824 C07 RJ4 9 RJ4 C09 C9 C 0 1 N N R 28.082 47.118 -11.062 -0.398 -0.332 0.215 C09 RJ4 10 RJ4 C11 C10 C 0 1 Y N N 25.997 45.686 -11.088 1.964 -0.859 -0.153 C11 RJ4 11 RJ4 C16 C11 C 0 1 N N N 29.028 48.369 -10.576 -1.813 -0.854 0.438 C16 RJ4 12 RJ4 N03 N2 N 0 1 N N N 30.047 48.434 -11.698 -2.744 0.091 -0.193 N03 RJ4 13 RJ4 N14 N3 N 0 1 Y N N 26.015 43.753 -12.227 3.523 0.608 0.224 N14 RJ4 14 RJ4 O01 O1 O 0 1 N N N 32.057 48.601 -12.750 -4.613 -1.006 0.282 O01 RJ4 15 RJ4 O08 O2 O 0 1 N N N 28.748 45.722 -10.702 0.097 0.378 1.359 O08 RJ4 16 RJ4 H1 H1 H 0 1 N N N 26.046 47.870 -10.806 0.499 -2.271 0.515 H1 RJ4 17 RJ4 H2 H2 H 0 1 N N N 26.670 46.936 -9.404 0.340 -1.788 -1.195 H2 RJ4 18 RJ4 H3 H3 H 0 1 N N N 23.970 45.616 -10.591 3.296 -2.273 -0.908 H3 RJ4 19 RJ4 H4 H4 H 0 1 N N N 23.901 43.375 -11.885 5.157 -0.564 -0.472 H4 RJ4 20 RJ4 H5 H5 H 0 1 N N N 32.035 48.658 -10.779 -4.688 0.707 -0.721 H5 RJ4 21 RJ4 H6 H6 H 0 1 N N N 29.810 47.971 -13.778 -2.035 2.074 -0.117 H6 RJ4 22 RJ4 H7 H7 H 0 1 N N N 28.709 49.249 -13.162 -2.383 1.457 -1.756 H7 RJ4 23 RJ4 H8 H8 H 0 1 N N N 27.134 47.477 -12.883 -0.288 0.341 -1.896 H8 RJ4 24 RJ4 H9 H9 H 0 1 N N N 27.888 45.782 -13.921 1.155 2.089 -1.212 H9 RJ4 25 RJ4 H10 H10 H 0 1 N N N 29.543 46.002 -13.260 -0.159 2.759 -0.192 H10 RJ4 26 RJ4 H11 H11 H 0 1 N N N 28.802 44.062 -12.244 1.441 2.047 1.525 H11 RJ4 27 RJ4 H12 H12 H 0 1 N N N 29.508 48.157 -9.609 -1.920 -1.838 -0.019 H12 RJ4 28 RJ4 H13 H13 H 0 1 N N N 28.452 49.303 -10.502 -2.018 -0.919 1.507 H13 RJ4 29 # # 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 RJ4 C06 C05 SING N N 1 RJ4 C06 C07 SING N N 2 RJ4 C04 C05 SING N N 3 RJ4 C04 N03 SING N N 4 RJ4 O01 C02 DOUB N N 5 RJ4 C05 C09 SING N N 6 RJ4 N14 C15 SING Y N 7 RJ4 N14 C13 DOUB Y N 8 RJ4 C07 C15 SING N N 9 RJ4 C07 O08 SING N N 10 RJ4 C15 C11 DOUB Y N 11 RJ4 C13 N12 SING Y N 12 RJ4 C02 N03 SING N N 13 RJ4 N03 C16 SING N N 14 RJ4 C11 N12 SING Y N 15 RJ4 C11 C10 SING N N 16 RJ4 C09 O08 SING N N 17 RJ4 C09 C16 SING N N 18 RJ4 C09 C10 SING N N 19 RJ4 C10 H1 SING N N 20 RJ4 C10 H2 SING N N 21 RJ4 N12 H3 SING N N 22 RJ4 C13 H4 SING N N 23 RJ4 C02 H5 SING N N 24 RJ4 C04 H6 SING N N 25 RJ4 C04 H7 SING N N 26 RJ4 C05 H8 SING N N 27 RJ4 C06 H9 SING N N 28 RJ4 C06 H10 SING N N 29 RJ4 C07 H11 SING N N 30 RJ4 C16 H12 SING N N 31 RJ4 C16 H13 SING N N 32 # # 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 RJ4 InChI InChI 1.03 "InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1" RJ4 InChIKey InChI 1.03 XRNLVBAEYBLIIG-ZOFUNIGCSA-N RJ4 SMILES_CANONICAL CACTVS 3.385 "O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34" RJ4 SMILES CACTVS 3.385 "O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34" RJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O" RJ4 SMILES "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RJ4 "Create component" 2020-02-12 RCSB RJ4 "Other modification" 2020-03-11 RCSB RJ4 "Initial release" 2020-04-08 RCSB ##