data_JO8 # _chem_comp.id JO8 _chem_comp.name "3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O5" _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 277.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JO8 _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 JO8 O2 O1 O 0 1 N N N 23.025 10.789 25.302 -4.997 0.795 -1.566 O2 JO8 1 JO8 C4 C1 C 0 1 N N N 23.148 11.869 25.840 -4.075 0.512 -0.831 C4 JO8 2 JO8 N2 N1 N 0 1 N N N 22.338 12.875 25.648 -3.974 -0.612 -0.111 N2 JO8 3 JO8 C5 C2 C 0 1 N N N 22.818 13.995 26.166 -2.860 -0.699 0.628 C5 JO8 4 JO8 O3 O2 O 0 1 N N N 22.191 15.081 26.112 -2.568 -1.628 1.350 O3 JO8 5 JO8 C3 C3 C 0 1 N N N 24.369 12.247 26.657 -2.853 1.372 -0.586 C3 JO8 6 JO8 C2 C4 C 0 1 N N S 24.206 13.765 26.716 -2.024 0.544 0.417 C2 JO8 7 JO8 N1 N2 N 0 1 N N N 24.276 14.482 27.949 -0.722 0.199 -0.158 N1 JO8 8 JO8 C1 C5 C 0 1 N N N 24.930 15.660 28.078 0.301 -0.146 0.648 C1 JO8 9 JO8 O1 O3 O 0 1 N N N 25.657 16.224 27.288 0.143 -0.170 1.854 O1 JO8 10 JO8 C6 C6 C 0 1 Y N N 24.864 16.451 29.338 1.612 -0.494 0.069 C6 JO8 11 JO8 C11 C7 C 0 1 Y N N 25.975 17.054 29.942 2.585 0.504 -0.137 C11 JO8 12 JO8 C12 C8 C 0 1 N N N 27.397 16.776 29.443 2.298 1.908 0.228 C12 JO8 13 JO8 O4 O4 O 0 1 N N N 27.817 15.576 29.463 3.231 2.859 0.030 O4 JO8 14 JO8 O5 O5 O 0 1 N N N 28.120 17.701 29.000 1.221 2.203 0.706 O5 JO8 15 JO8 C7 C9 C 0 1 Y N N 23.591 16.697 29.725 1.902 -1.819 -0.276 C7 JO8 16 JO8 N3 N3 N 0 1 N N N 22.632 16.045 29.014 0.955 -2.814 -0.074 N3 JO8 17 JO8 C8 C10 C 0 1 Y N N 23.333 17.463 30.850 3.142 -2.137 -0.822 C8 JO8 18 JO8 C9 C11 C 0 1 Y N N 24.416 18.029 31.531 4.087 -1.152 -1.025 C9 JO8 19 JO8 C10 C12 C 0 1 Y N N 25.735 17.838 31.083 3.817 0.162 -0.684 C10 JO8 20 JO8 H1 H1 H 0 1 N N N 21.463 12.808 25.169 -4.651 -1.306 -0.123 H1 JO8 21 JO8 H2 H2 H 0 1 N N N 24.342 11.796 27.660 -2.299 1.522 -1.513 H2 JO8 22 JO8 H3 H3 H 0 1 N N N 25.302 11.958 26.151 -3.138 2.328 -0.149 H3 JO8 23 JO8 H4 H4 H 0 1 N N N 24.925 14.204 26.008 -1.899 1.086 1.355 H4 JO8 24 JO8 H5 H5 H 0 1 N N N 23.822 14.097 28.752 -0.596 0.218 -1.120 H5 JO8 25 JO8 H6 H6 H 0 1 N N N 28.698 15.542 29.109 2.997 3.763 0.283 H6 JO8 26 JO8 H7 H7 H 0 1 N N N 21.730 16.288 29.370 0.090 -2.592 0.307 H7 JO8 27 JO8 H8 H8 H 0 1 N N N 22.693 16.310 28.052 1.157 -3.732 -0.313 H8 JO8 28 JO8 H9 H9 H 0 1 N N N 22.321 17.619 31.193 3.367 -3.159 -1.088 H9 JO8 29 JO8 H10 H10 H 0 1 N N N 24.236 18.622 32.415 5.046 -1.409 -1.449 H10 JO8 30 JO8 H11 H11 H 0 1 N N N 26.559 18.292 31.613 4.565 0.925 -0.843 H11 JO8 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 JO8 O2 C4 DOUB N N 1 JO8 N2 C4 SING N N 2 JO8 N2 C5 SING N N 3 JO8 C4 C3 SING N N 4 JO8 O3 C5 DOUB N N 5 JO8 C5 C2 SING N N 6 JO8 C3 C2 SING N N 7 JO8 C2 N1 SING N N 8 JO8 O1 C1 DOUB N N 9 JO8 N1 C1 SING N N 10 JO8 C1 C6 SING N N 11 JO8 O5 C12 DOUB N N 12 JO8 N3 C7 SING N N 13 JO8 C6 C7 DOUB Y N 14 JO8 C6 C11 SING Y N 15 JO8 C12 O4 SING N N 16 JO8 C12 C11 SING N N 17 JO8 C7 C8 SING Y N 18 JO8 C11 C10 DOUB Y N 19 JO8 C8 C9 DOUB Y N 20 JO8 C10 C9 SING Y N 21 JO8 N2 H1 SING N N 22 JO8 C3 H2 SING N N 23 JO8 C3 H3 SING N N 24 JO8 C2 H4 SING N N 25 JO8 N1 H5 SING N N 26 JO8 O4 H6 SING N N 27 JO8 N3 H7 SING N N 28 JO8 N3 H8 SING N N 29 JO8 C8 H9 SING N N 30 JO8 C9 H10 SING N N 31 JO8 C10 H11 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 JO8 InChI InChI 1.03 "InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1" JO8 InChIKey InChI 1.03 OHXATMBWWVLISO-ZETCQYMHSA-N JO8 SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC(=O)NC2=O" JO8 SMILES CACTVS 3.385 "Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=O)NC2=O" JO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O" JO8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id JO8 _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 "3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]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 JO8 "Create component" 2019-03-13 EBI JO8 "Initial release" 2019-08-07 RCSB ##