data_JO5 # _chem_comp.id JO5 _chem_comp.name "4-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-13 _chem_comp.pdbx_modified_date 2019-08-02 _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 259.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JO5 _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 6R0U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JO5 C4 C1 C 0 1 Y N N 27.237 -15.336 5.622 4.222 -0.642 0.021 C4 JO5 1 JO5 C5 C2 C 0 1 Y N N 26.853 -14.034 5.914 3.699 -1.903 0.212 C5 JO5 2 JO5 C6 C3 C 0 1 Y N N 26.304 -13.214 4.929 2.325 -2.100 0.243 C6 JO5 3 JO5 C11 C4 C 0 1 N N N 24.620 -14.473 -2.140 -3.593 -0.370 -0.624 C11 JO5 4 JO5 C7 C5 C 0 1 Y N N 26.130 -13.763 3.671 1.469 -1.025 0.082 C7 JO5 5 JO5 C8 C6 C 0 1 N N N 25.603 -13.122 2.451 -0.001 -0.869 0.060 C8 JO5 6 JO5 C9 C7 C 0 1 N N S 25.135 -13.786 0.100 -1.647 0.975 -0.215 C9 JO5 7 JO5 C10 C8 C 0 1 N N N 25.804 -14.149 -1.247 -2.441 0.292 -1.348 C10 JO5 8 JO5 C12 C9 C 0 1 N N N 23.806 -14.490 -0.013 -2.435 0.627 1.029 C12 JO5 9 JO5 N1 N1 N 0 1 N N N 27.444 -17.161 4.059 3.906 1.725 -0.330 N1 JO5 10 JO5 N2 N2 N 0 1 N N N 25.711 -14.059 1.416 -0.290 0.430 -0.136 N2 JO5 11 JO5 C3 C10 C 0 1 Y N N 27.073 -15.876 4.337 3.376 0.458 -0.138 C3 JO5 12 JO5 N3 N3 N 0 1 N N N 23.528 -14.634 -1.331 -3.491 -0.120 0.687 N3 JO5 13 JO5 O1 O1 O 0 1 N N N 26.168 -16.354 1.321 0.879 2.365 -0.428 O1 JO5 14 JO5 C1 C11 C 0 1 N N N 26.176 -15.297 1.914 0.832 1.164 -0.247 C1 JO5 15 JO5 C2 C12 C 0 1 Y N N 26.511 -15.061 3.342 1.995 0.270 -0.114 C2 JO5 16 JO5 O2 O2 O 0 1 N N N 25.135 -12.016 2.324 -0.812 -1.764 0.195 O2 JO5 17 JO5 O3 O3 O 0 1 N N N 24.546 -14.620 -3.358 -4.471 -1.020 -1.149 O3 JO5 18 JO5 O4 O4 O 0 1 N N N 23.075 -14.778 0.889 -2.153 0.971 2.157 O4 JO5 19 JO5 H1 H1 H 0 1 N N N 27.671 -15.946 6.400 5.293 -0.503 -0.001 H1 JO5 20 JO5 H2 H2 H 0 1 N N N 26.981 -13.652 6.916 4.363 -2.745 0.337 H2 JO5 21 JO5 H3 H3 H 0 1 N N N 26.026 -12.192 5.139 1.924 -3.092 0.392 H3 JO5 22 JO5 H4 H4 H 0 1 N N N 24.924 -12.707 0.056 -1.618 2.054 -0.365 H4 JO5 23 JO5 H5 H5 H 0 1 N N N 26.467 -15.020 -1.137 -1.825 -0.454 -1.852 H5 JO5 24 JO5 H6 H6 H 0 1 N N N 26.378 -13.299 -1.645 -2.809 1.031 -2.059 H6 JO5 25 JO5 H7 H7 H 0 1 N N N 27.822 -17.585 4.882 4.868 1.850 -0.354 H7 JO5 26 JO5 H8 H8 H 0 1 N N N 26.646 -17.680 3.753 3.315 2.486 -0.440 H8 JO5 27 JO5 H9 H9 H 0 1 N N N 22.613 -14.838 -1.679 -4.131 -0.453 1.336 H9 JO5 28 # # 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 JO5 O3 C11 DOUB N N 1 JO5 C11 N3 SING N N 2 JO5 C11 C10 SING N N 3 JO5 N3 C12 SING N N 4 JO5 C10 C9 SING N N 5 JO5 C12 C9 SING N N 6 JO5 C12 O4 DOUB N N 7 JO5 C9 N2 SING N N 8 JO5 O1 C1 DOUB N N 9 JO5 N2 C1 SING N N 10 JO5 N2 C8 SING N N 11 JO5 C1 C2 SING N N 12 JO5 O2 C8 DOUB N N 13 JO5 C8 C7 SING N N 14 JO5 C2 C7 DOUB Y N 15 JO5 C2 C3 SING Y N 16 JO5 C7 C6 SING Y N 17 JO5 N1 C3 SING N N 18 JO5 C3 C4 DOUB Y N 19 JO5 C6 C5 DOUB Y N 20 JO5 C4 C5 SING Y N 21 JO5 C4 H1 SING N N 22 JO5 C5 H2 SING N N 23 JO5 C6 H3 SING N N 24 JO5 C9 H4 SING N N 25 JO5 C10 H5 SING N N 26 JO5 C10 H6 SING N N 27 JO5 N1 H7 SING N N 28 JO5 N1 H8 SING N N 29 JO5 N3 H9 SING N N 30 # # 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 JO5 InChI InChI 1.03 "InChI=1S/C12H9N3O4/c13-6-3-1-2-5-9(6)12(19)15(11(5)18)7-4-8(16)14-10(7)17/h1-3,7H,4,13H2,(H,14,16,17)/t7-/m0/s1" JO5 InChIKey InChI 1.03 MSHTVRYXGFREAN-ZETCQYMHSA-N JO5 SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12" JO5 SMILES CACTVS 3.385 "Nc1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12" JO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=O" JO5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)N)C(=O)N(C2=O)C3CC(=O)NC3=O" # _pdbx_chem_comp_identifier.comp_id JO5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JO5 "Create component" 2019-03-13 EBI JO5 "Initial release" 2019-08-07 RCSB ##