data_OKZ # _chem_comp.id OKZ _chem_comp.name "4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-19 _chem_comp.pdbx_modified_date 2020-04-03 _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 294.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKZ _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 6YCU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OKZ C1 C1 C 0 1 N N N 11.780 30.716 110.480 4.610 -1.830 1.239 C1 OKZ 1 OKZ C3 C2 C 0 1 Y N N 8.197 31.228 109.173 0.941 0.795 -0.329 C3 OKZ 2 OKZ O2 O1 O 0 1 N N N 3.563 29.308 109.826 -3.238 -1.822 -1.524 O2 OKZ 3 OKZ O3 O2 O 0 1 N N N 6.286 29.443 113.513 -3.691 1.299 1.678 O3 OKZ 4 OKZ C4 C3 C 0 1 Y N N 7.560 30.083 108.719 0.394 -0.200 -1.118 C4 OKZ 5 OKZ C2 C4 C 0 1 N N N 12.805 29.615 110.316 4.634 -3.346 1.034 C2 OKZ 6 OKZ N1 N1 N 0 1 N N N 5.155 29.487 111.494 -3.095 -0.176 0.045 N1 OKZ 7 OKZ C8 C5 C 0 1 N N N 3.102 28.526 112.103 -5.153 -1.146 -0.243 C8 OKZ 8 OKZ C5 C6 C 0 1 Y N N 6.558 29.514 109.484 -0.943 -0.524 -0.997 C5 OKZ 9 OKZ C6 C7 C 0 1 Y N N 6.193 30.085 110.697 -1.738 0.150 -0.080 C6 OKZ 10 OKZ N N2 N 0 1 N N N 10.611 32.484 109.226 3.479 0.235 0.577 N OKZ 11 OKZ C C8 C 0 1 N N N 11.865 31.738 109.370 3.501 -1.217 0.381 C OKZ 12 OKZ O O3 O 0 1 N N N 10.078 30.919 107.421 3.042 0.796 -1.786 O OKZ 13 OKZ C10 C9 C 0 1 N N N 5.287 29.199 112.856 -3.958 0.409 0.896 C10 OKZ 14 OKZ C11 C10 C 0 1 Y N N 6.834 31.234 111.139 -1.186 1.148 0.712 C11 OKZ 15 OKZ C12 C11 C 0 1 Y N N 7.838 31.808 110.380 0.151 1.468 0.585 C12 OKZ 16 OKZ C7 C12 C 0 1 N N N 3.905 29.129 110.985 -3.736 -1.117 -0.671 C7 OKZ 17 OKZ C9 C13 C 0 1 N N N 4.006 28.574 113.326 -5.287 -0.218 0.719 C9 OKZ 18 OKZ O1 O4 O 0 1 N N N 8.937 33.108 107.555 2.789 2.532 -0.006 O1 OKZ 19 OKZ S S1 S 0 1 N N N 9.477 31.954 108.206 2.649 1.200 -0.482 S OKZ 20 OKZ H1 H1 H 0 1 N N N 11.952 31.221 111.442 4.422 -1.608 2.289 H1 OKZ 21 OKZ H2 H2 H 0 1 N N N 10.775 30.269 110.475 5.572 -1.409 0.945 H2 OKZ 22 OKZ H3 H3 H 0 1 N N N 7.844 29.639 107.776 1.014 -0.724 -1.831 H3 OKZ 23 OKZ H4 H4 H 0 1 N N N 12.707 28.896 111.143 4.822 -3.568 -0.016 H4 OKZ 24 OKZ H5 H5 H 0 1 N N N 12.638 29.098 109.359 5.424 -3.783 1.645 H5 OKZ 25 OKZ H6 H6 H 0 1 N N N 13.815 30.050 110.326 3.672 -3.767 1.328 H6 OKZ 26 OKZ H7 H7 H 0 1 N N N 2.095 28.140 112.050 -5.928 -1.794 -0.626 H7 OKZ 27 OKZ H8 H8 H 0 1 N N N 6.057 28.622 109.137 -1.369 -1.301 -1.614 H8 OKZ 28 OKZ H9 H9 H 0 1 N N N 10.856 33.408 108.933 3.950 0.630 1.327 H9 OKZ 29 OKZ H10 H10 H 0 1 N N N 12.083 31.220 108.424 3.690 -1.439 -0.669 H10 OKZ 30 OKZ H11 H11 H 0 1 N N N 12.677 32.445 109.597 2.540 -1.638 0.675 H11 OKZ 31 OKZ H12 H12 H 0 1 N N N 6.548 31.682 112.079 -1.803 1.674 1.426 H12 OKZ 32 OKZ H13 H13 H 0 1 N N N 8.338 32.701 110.725 0.581 2.244 1.201 H13 OKZ 33 OKZ H14 H14 H 0 1 N N N 3.774 28.230 114.323 -6.191 0.029 1.255 H14 OKZ 34 # # 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 OKZ O S DOUB N N 1 OKZ O1 S DOUB N N 2 OKZ S C3 SING N N 3 OKZ S N SING N N 4 OKZ C4 C3 DOUB Y N 5 OKZ C4 C5 SING Y N 6 OKZ C3 C12 SING Y N 7 OKZ N C SING N N 8 OKZ C C1 SING N N 9 OKZ C5 C6 DOUB Y N 10 OKZ O2 C7 DOUB N N 11 OKZ C2 C1 SING N N 12 OKZ C12 C11 DOUB Y N 13 OKZ C6 C11 SING Y N 14 OKZ C6 N1 SING N N 15 OKZ C7 N1 SING N N 16 OKZ C7 C8 SING N N 17 OKZ N1 C10 SING N N 18 OKZ C8 C9 DOUB N N 19 OKZ C10 C9 SING N N 20 OKZ C10 O3 DOUB N N 21 OKZ C1 H1 SING N N 22 OKZ C1 H2 SING N N 23 OKZ C4 H3 SING N N 24 OKZ C2 H4 SING N N 25 OKZ C2 H5 SING N N 26 OKZ C2 H6 SING N N 27 OKZ C8 H7 SING N N 28 OKZ C5 H8 SING N N 29 OKZ N H9 SING N N 30 OKZ C H10 SING N N 31 OKZ C H11 SING N N 32 OKZ C11 H12 SING N N 33 OKZ C12 H13 SING N N 34 OKZ C9 H14 SING N N 35 # # 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 OKZ InChI InChI 1.03 "InChI=1S/C13H14N2O4S/c1-2-9-14-20(18,19)11-5-3-10(4-6-11)15-12(16)7-8-13(15)17/h3-8,14H,2,9H2,1H3" OKZ InChIKey InChI 1.03 CDNAYYFPRZRBSM-UHFFFAOYSA-N OKZ SMILES_CANONICAL CACTVS 3.385 "CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O" OKZ SMILES CACTVS 3.385 "CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O" OKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNS(=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O" OKZ SMILES "OpenEye OEToolkits" 2.0.7 "CCCNS(=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O" # _pdbx_chem_comp_identifier.comp_id OKZ _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-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKZ "Create component" 2020-03-19 PDBE OKZ "Initial release" 2020-04-08 RCSB ##