data_JOH # _chem_comp.id JOH _chem_comp.name "2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H7 N3 O6" _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 289.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOH _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 6R0S _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 JOH O3 O1 O 0 1 N N N 24.786 -11.932 2.445 -1.514 1.832 -0.090 O3 JOH 1 JOH C5 C1 C 0 1 N N N 25.321 -13.097 2.510 -0.586 1.052 -0.023 C5 JOH 2 JOH N2 N1 N 0 1 N N N 25.330 -13.984 1.493 -0.689 -0.284 0.091 N2 JOH 3 JOH C1 C2 C 0 1 N N S 24.723 -13.759 0.140 -1.958 -1.015 0.152 C1 JOH 4 JOH C4 C3 C 0 1 N N N 25.466 -14.222 -1.132 -2.813 -0.520 1.336 C4 JOH 5 JOH C3 C4 C 0 1 N N N 24.297 -14.626 -2.020 -4.060 0.021 0.671 C3 JOH 6 JOH O1 O2 O 0 1 N N N 24.274 -14.715 -3.250 -5.005 0.515 1.247 O1 JOH 7 JOH N1 N2 N 0 1 N N N 23.242 -14.848 -1.260 -3.953 -0.130 -0.655 N1 JOH 8 JOH C2 C5 C 0 1 N N N 23.416 -14.456 -0.013 -2.810 -0.705 -1.060 C2 JOH 9 JOH O2 O3 O 0 1 N N N 22.617 -14.603 0.881 -2.509 -0.936 -2.211 O2 JOH 10 JOH C6 C6 C 0 1 Y N N 25.987 -13.560 3.750 0.848 1.412 -0.060 C6 JOH 11 JOH C7 C7 C 0 1 Y N N 26.433 -14.831 3.430 1.553 0.196 0.047 C7 JOH 12 JOH C8 C8 C 0 1 N N N 25.982 -15.040 2.032 0.525 -0.862 0.140 C8 JOH 13 JOH O4 O4 O 0 1 N N N 26.239 -16.155 1.438 0.740 -2.053 0.243 O4 JOH 14 JOH C9 C9 C 0 1 Y N N 26.216 -12.979 4.996 1.544 2.605 -0.169 C9 JOH 15 JOH C10 C10 C 0 1 Y N N 26.914 -13.729 5.951 2.930 2.594 -0.172 C10 JOH 16 JOH C11 C11 C 0 1 Y N N 27.368 -15.021 5.634 3.621 1.402 -0.068 C11 JOH 17 JOH C12 C12 C 0 1 Y N N 27.116 -15.587 4.369 2.939 0.201 0.042 C12 JOH 18 JOH N3 N3 N 1 1 N N N 27.593 -16.854 3.990 3.687 -1.072 0.154 N3 JOH 19 JOH O5 O5 O 0 1 N N N 28.935 -17.128 4.260 4.905 -1.064 0.150 O5 JOH 20 JOH O6 O6 O -1 1 N N N 26.832 -17.793 3.294 3.084 -2.126 0.251 O6 JOH 21 JOH H1 H1 H 0 1 N N N 24.541 -12.679 0.033 -1.778 -2.087 0.230 H1 JOH 22 JOH H2 H2 H 0 1 N N N 26.129 -15.075 -0.925 -3.061 -1.346 2.002 H2 JOH 23 JOH H3 H3 H 0 1 N N N 26.049 -13.404 -1.579 -2.294 0.269 1.881 H3 JOH 24 JOH H4 H4 H 0 1 N N N 22.399 -15.269 -1.594 -4.646 0.151 -1.273 H4 JOH 25 JOH H5 H5 H 0 1 N N N 25.866 -11.982 5.218 1.008 3.539 -0.251 H5 JOH 26 JOH H6 H6 H 0 1 N N N 27.103 -13.315 6.930 3.473 3.524 -0.257 H6 JOH 27 JOH H7 H7 H 0 1 N N N 27.918 -15.588 6.371 4.701 1.406 -0.073 H7 JOH 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 JOH O1 C3 DOUB N N 1 JOH C3 N1 SING N N 2 JOH C3 C4 SING N N 3 JOH N1 C2 SING N N 4 JOH C4 C1 SING N N 5 JOH C2 C1 SING N N 6 JOH C2 O2 DOUB N N 7 JOH C1 N2 SING N N 8 JOH O4 C8 DOUB N N 9 JOH N2 C8 SING N N 10 JOH N2 C5 SING N N 11 JOH C8 C7 SING N N 12 JOH O3 C5 DOUB N N 13 JOH C5 C6 SING N N 14 JOH O6 N3 SING N N 15 JOH C7 C6 DOUB Y N 16 JOH C7 C12 SING Y N 17 JOH C6 C9 SING Y N 18 JOH N3 O5 DOUB N N 19 JOH N3 C12 SING N N 20 JOH C12 C11 DOUB Y N 21 JOH C9 C10 DOUB Y N 22 JOH C11 C10 SING Y N 23 JOH C1 H1 SING N N 24 JOH C4 H2 SING N N 25 JOH C4 H3 SING N N 26 JOH N1 H4 SING N N 27 JOH C9 H5 SING N N 28 JOH C10 H6 SING N N 29 JOH C11 H7 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 JOH InChI InChI 1.03 "InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1" JOH InChIKey InChI 1.03 NSOHSQDNWATGPD-ZETCQYMHSA-N JOH SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12" JOH SMILES CACTVS 3.385 "[O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12" JOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O" JOH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O" # _pdbx_chem_comp_identifier.comp_id JOH _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 "2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-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 JOH "Create component" 2019-03-13 EBI JOH "Initial release" 2019-08-07 RCSB ##