data_LOT # _chem_comp.id LOT _chem_comp.name "6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-30 _chem_comp.pdbx_modified_date 2019-09-27 _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 255.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOT _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 6SOV _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 LOT C1 C1 C 0 1 Y N N 7.775 31.448 111.422 0.985 1.117 0.236 C1 LOT 1 LOT C2 C2 C 0 1 Y N N 6.044 29.990 111.734 -1.008 -0.023 0.016 C2 LOT 2 LOT C3 C3 C 0 1 N N N 3.681 29.366 112.236 -3.153 -1.105 0.054 C3 LOT 3 LOT C4 C4 C 0 1 N N N 2.921 28.814 113.407 -4.616 -0.722 0.011 C4 LOT 4 LOT C5 C5 C 0 1 N N N 3.950 28.629 114.511 -4.585 0.817 -0.083 C5 LOT 5 LOT C6 C6 C 0 1 N N N 5.254 29.090 113.926 -3.107 1.142 -0.083 C6 LOT 6 LOT C7 C7 C 0 1 Y N N 6.203 29.435 110.469 -0.341 -1.228 -0.168 C7 LOT 7 LOT N1 N1 N 0 1 Y N N 6.804 30.979 112.214 -0.333 1.099 0.210 N1 LOT 8 LOT N2 N2 N 0 1 N N N 5.019 29.497 112.610 -2.406 0.004 -0.004 N2 LOT 9 LOT C8 C8 C 0 1 Y N N 7.214 29.936 109.671 1.043 -1.239 -0.157 C8 LOT 10 LOT N N3 N 0 1 N N N 10.708 31.007 109.680 3.991 0.269 -1.457 N LOT 11 LOT C C9 C 0 1 Y N N 8.016 30.956 110.153 1.713 -0.043 0.055 C LOT 12 LOT O O1 O 0 1 N N N 9.124 31.085 107.820 3.898 -1.316 0.432 O LOT 13 LOT O1 O2 O 0 1 N N N 9.353 33.014 109.338 3.834 1.148 0.843 O1 LOT 14 LOT O2 O3 O 0 1 N N N 3.248 29.667 111.134 -2.726 -2.236 0.134 O2 LOT 15 LOT O3 O4 O 0 1 N N N 6.350 29.124 114.467 -2.633 2.256 -0.145 O3 LOT 16 LOT S S1 S 0 1 N N N 9.318 31.594 109.145 3.474 -0.003 0.092 S LOT 17 LOT H1 H1 H 0 1 N N N 8.399 32.248 111.791 1.502 2.052 0.397 H1 LOT 18 LOT H2 H2 H 0 1 N N N 2.139 29.520 113.725 -5.099 -1.150 -0.868 H2 LOT 19 LOT H3 H3 H 0 1 N N N 3.686 29.238 115.388 -5.052 1.155 -1.008 H3 LOT 20 LOT H4 H4 H 0 1 N N N 5.559 28.640 110.122 -0.895 -2.141 -0.326 H4 LOT 21 LOT H5 H5 H 0 1 N N N 7.377 29.536 108.681 1.589 -2.160 -0.301 H5 LOT 22 LOT H6 H6 H 0 1 N N N 10.877 31.343 110.607 3.345 0.372 -2.173 H6 LOT 23 LOT H7 H7 H 0 1 N N N 10.666 30.008 109.690 4.940 0.326 -1.649 H7 LOT 24 LOT H8 H8 H 0 1 N N N 2.460 27.850 113.146 -5.123 -1.041 0.922 H8 LOT 25 LOT H9 H9 H 0 1 N N N 4.013 27.571 114.804 -5.078 1.264 0.780 H9 LOT 26 # # 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 LOT O S DOUB N N 1 LOT S O1 DOUB N N 2 LOT S N SING N N 3 LOT S C SING N N 4 LOT C8 C DOUB Y N 5 LOT C8 C7 SING Y N 6 LOT C C1 SING Y N 7 LOT C7 C2 DOUB Y N 8 LOT O2 C3 DOUB N N 9 LOT C1 N1 DOUB Y N 10 LOT C2 N1 SING Y N 11 LOT C2 N2 SING N N 12 LOT C3 N2 SING N N 13 LOT C3 C4 SING N N 14 LOT N2 C6 SING N N 15 LOT C4 C5 SING N N 16 LOT C6 O3 DOUB N N 17 LOT C6 C5 SING N N 18 LOT C1 H1 SING N N 19 LOT C4 H2 SING N N 20 LOT C5 H3 SING N N 21 LOT C7 H4 SING N N 22 LOT C8 H5 SING N N 23 LOT N H6 SING N N 24 LOT N H7 SING N N 25 LOT C4 H8 SING N N 26 LOT C5 H9 SING N N 27 # # 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 LOT InChI InChI 1.03 "InChI=1S/C9H9N3O4S/c10-17(15,16)6-1-2-7(11-5-6)12-8(13)3-4-9(12)14/h1-2,5H,3-4H2,(H2,10,15,16)" LOT InChIKey InChI 1.03 LBSDOHDMKVMJLR-UHFFFAOYSA-N LOT SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O" LOT SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O" LOT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1S(=O)(=O)N)N2C(=O)CCC2=O" LOT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1S(=O)(=O)N)N2C(=O)CCC2=O" # _pdbx_chem_comp_identifier.comp_id LOT _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 "6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LOT "Create component" 2019-08-30 EBI LOT "Initial release" 2019-10-02 RCSB ##