data_JOE # _chem_comp.id JOE _chem_comp.name "2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N3 O7" _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 307.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOE _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 JOE C4 C1 C 0 1 N N N 22.513 13.912 26.055 3.479 0.807 -0.691 C4 JOE 1 JOE C5 C2 C 0 1 N N N 24.674 15.530 27.998 0.523 0.111 0.348 C5 JOE 2 JOE C6 C3 C 0 1 Y N N 24.671 16.145 29.372 -0.704 -0.686 0.128 C6 JOE 3 JOE C11 C4 C 0 1 Y N N 23.452 16.313 30.022 -0.624 -2.069 -0.014 C11 JOE 4 JOE C7 C5 C 0 1 Y N N 25.875 16.550 29.982 -1.959 -0.052 0.068 C7 JOE 5 JOE C8 C6 C 0 1 Y N N 25.778 17.114 31.281 -3.105 -0.814 -0.139 C8 JOE 6 JOE C9 C7 C 0 1 Y N N 24.560 17.247 31.934 -3.007 -2.185 -0.284 C9 JOE 7 JOE C10 C8 C 0 1 Y N N 23.402 16.853 31.293 -1.773 -2.809 -0.219 C10 JOE 8 JOE C12 C9 C 0 1 N N N 27.201 16.399 29.258 -2.059 1.415 0.224 C12 JOE 9 JOE N1 N1 N 0 1 N N N 22.052 12.765 25.510 4.706 0.309 -0.889 N1 JOE 10 JOE N2 N2 N 0 1 N N N 24.090 14.314 27.860 1.723 -0.501 0.406 N2 JOE 11 JOE C3 C10 C 0 1 N N S 23.912 13.660 26.584 2.938 0.288 0.623 C3 JOE 12 JOE N3 N3 N 1 1 N N N 26.978 17.546 32.028 -4.430 -0.157 -0.204 N3 JOE 13 JOE C1 C11 C 0 1 N N N 22.888 11.698 25.669 5.142 -0.497 0.086 C1 JOE 14 JOE C2 C12 C 0 1 N N N 24.026 12.120 26.559 4.077 -0.605 1.156 C2 JOE 15 JOE O1 O1 O 0 1 N N N 22.707 10.640 25.107 6.219 -1.053 0.109 O1 JOE 16 JOE O2 O2 O 0 1 N N N 21.921 14.964 26.017 2.896 1.558 -1.443 O2 JOE 17 JOE O3 O3 O 0 1 N N N 25.315 16.069 27.099 0.449 1.317 0.478 O3 JOE 18 JOE O4 O4 O 0 1 N N N 27.777 17.454 28.863 -1.990 2.135 -0.751 O4 JOE 19 JOE O5 O5 O 0 1 N N N 27.602 15.241 29.007 -2.226 1.952 1.448 O5 JOE 20 JOE O6 O6 O -1 1 N N N 28.031 17.701 31.433 -4.517 1.051 -0.076 O6 JOE 21 JOE O7 O7 O 0 1 N N N 26.881 17.689 33.246 -5.433 -0.824 -0.385 O7 JOE 22 JOE H1 H1 H 0 1 N N N 22.537 16.019 29.529 0.335 -2.563 0.035 H1 JOE 23 JOE H2 H2 H 0 1 N N N 24.519 17.655 32.933 -3.898 -2.774 -0.444 H2 JOE 24 JOE H3 H3 H 0 1 N N N 22.450 16.968 31.789 -1.708 -3.882 -0.330 H3 JOE 25 JOE H4 H4 H 0 1 N N N 21.176 12.703 25.032 5.235 0.516 -1.675 H4 JOE 26 JOE H5 H5 H 0 1 N N N 23.766 13.846 28.683 1.782 -1.464 0.303 H5 JOE 27 JOE H6 H6 H 0 1 N N N 24.635 14.067 25.862 2.741 1.112 1.309 H6 JOE 28 JOE H7 H7 H 0 1 N N N 23.911 11.701 27.569 4.449 -0.225 2.108 H7 JOE 29 JOE H8 H8 H 0 1 N N N 24.992 11.804 26.138 3.740 -1.636 1.259 H8 JOE 30 JOE H9 H9 H 0 1 N N N 28.393 15.286 28.482 -2.286 2.916 1.500 H9 JOE 31 # # 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 JOE O1 C1 DOUB N N 1 JOE N1 C1 SING N N 2 JOE N1 C4 SING N N 3 JOE C1 C2 SING N N 4 JOE O2 C4 DOUB N N 5 JOE C4 C3 SING N N 6 JOE C2 C3 SING N N 7 JOE C3 N2 SING N N 8 JOE O3 C5 DOUB N N 9 JOE N2 C5 SING N N 10 JOE C5 C6 SING N N 11 JOE O4 C12 DOUB N N 12 JOE O5 C12 SING N N 13 JOE C12 C7 SING N N 14 JOE C6 C7 DOUB Y N 15 JOE C6 C11 SING Y N 16 JOE C7 C8 SING Y N 17 JOE C11 C10 DOUB Y N 18 JOE C8 C9 DOUB Y N 19 JOE C8 N3 SING N N 20 JOE C10 C9 SING Y N 21 JOE O6 N3 SING N N 22 JOE N3 O7 DOUB N N 23 JOE C11 H1 SING N N 24 JOE C9 H2 SING N N 25 JOE C10 H3 SING N N 26 JOE N1 H4 SING N N 27 JOE N2 H5 SING N N 28 JOE C3 H6 SING N N 29 JOE C2 H7 SING N N 30 JOE C2 H8 SING N N 31 JOE O5 H9 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 JOE InChI InChI 1.03 "InChI=1S/C12H9N3O7/c16-8-4-6(11(18)14-8)13-10(17)5-2-1-3-7(15(21)22)9(5)12(19)20/h1-3,6H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t6-/m0/s1" JOE InChIKey InChI 1.03 DWGKCZUFQWKKEW-LURJTMIESA-N JOE SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2CC(=O)NC2=O" JOE SMILES CACTVS 3.385 "OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[CH]2CC(=O)NC2=O" JOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H]2CC(=O)NC2=O" JOE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id JOE _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]carbamoyl]-6-nitro-benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOE "Create component" 2019-03-13 EBI JOE "Initial release" 2019-08-07 RCSB ##