data_7BX # _chem_comp.id 7BX _chem_comp.name "3-cyano-~{N}-cyclopropyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-30 _chem_comp.pdbx_modified_date 2016-12-16 _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 222.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BX _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 5LZ2 _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 7BX N4 N1 N 0 1 N N N 25.473 4.966 -2.716 2.028 0.180 0.785 N4 7BX 1 7BX C5 C1 C 0 1 N N N 25.308 3.733 -2.013 2.557 -1.028 0.147 C5 7BX 2 7BX C6 C2 C 0 1 N N N 23.967 3.066 -2.038 3.958 -1.487 0.555 C6 7BX 3 7BX C7 C3 C 0 1 N N N 25.106 2.473 -2.797 2.730 -2.271 1.021 C7 7BX 4 7BX C8 C4 C 0 1 Y N N 24.111 7.326 -2.948 -0.417 0.344 -0.468 C8 7BX 5 7BX C10 C5 C 0 1 Y N N 23.043 7.770 -5.042 -1.654 -1.078 -1.954 C10 7BX 6 7BX C11 C6 C 0 1 Y N N 22.295 8.766 -4.449 -2.736 -1.044 -1.098 C11 7BX 7 7BX C12 C7 C 0 1 Y N N 22.451 9.050 -3.094 -2.663 -0.305 0.084 C12 7BX 8 7BX C13 C8 C 0 1 N N N 21.671 10.089 -2.473 -3.782 -0.265 0.978 C13 7BX 9 7BX C15 C9 C 0 1 Y N N 23.369 8.319 -2.347 -1.491 0.387 0.397 C15 7BX 10 7BX O1 O1 O 0 1 N N N 24.677 6.142 -0.721 0.691 2.254 0.821 O1 7BX 11 7BX S2 S1 S 0 1 N N N 25.269 6.409 -1.996 1.063 1.216 -0.075 S2 7BX 12 7BX O3 O2 O 0 1 N N N 26.509 7.112 -2.065 1.727 1.454 -1.308 O3 7BX 13 7BX C9 C10 C 0 1 Y N N 23.950 7.050 -4.296 -0.498 -0.386 -1.640 C9 7BX 14 7BX N14 N2 N 0 1 N N N 21.054 10.912 -1.981 -4.669 -0.234 1.686 N14 7BX 15 7BX H17 H2 H 0 1 N N N 25.873 3.619 -1.076 2.261 -1.179 -0.891 H17 7BX 16 7BX H19 H3 H 0 1 N N N 23.586 2.563 -1.137 4.583 -1.941 -0.213 H19 7BX 17 7BX H18 H4 H 0 1 N N N 23.131 3.533 -2.578 4.486 -0.890 1.299 H18 7BX 18 7BX H20 H5 H 0 1 N N N 25.109 2.503 -3.897 2.449 -2.190 2.072 H20 7BX 19 7BX H21 H6 H 0 1 N N N 25.564 1.533 -2.455 2.547 -3.241 0.559 H21 7BX 20 7BX H23 H7 H 0 1 N N N 22.917 7.554 -6.093 -1.709 -1.649 -2.869 H23 7BX 21 7BX H24 H8 H 0 1 N N N 21.585 9.328 -5.038 -3.638 -1.584 -1.344 H24 7BX 22 7BX H25 H9 H 0 1 N N N 23.500 8.530 -1.296 -1.425 0.953 1.314 H25 7BX 23 7BX H22 H12 H 0 1 N N N 24.535 6.271 -4.762 0.346 -0.416 -2.314 H22 7BX 24 7BX H16 H13 H 0 1 N N N 26.408 4.961 -3.071 2.240 0.371 1.712 H16 7BX 25 # 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 7BX N4 C5 SING N N 1 7BX N4 S2 SING N N 2 7BX C5 C6 SING N N 3 7BX C5 C7 SING N N 4 7BX C6 C7 SING N N 5 7BX C8 C15 DOUB Y N 6 7BX C8 S2 SING N N 7 7BX C8 C9 SING Y N 8 7BX C10 C11 SING Y N 9 7BX C10 C9 DOUB Y N 10 7BX C11 C12 DOUB Y N 11 7BX C12 C13 SING N N 12 7BX C12 C15 SING Y N 13 7BX C13 N14 TRIP N N 14 7BX O1 S2 DOUB N N 15 7BX S2 O3 DOUB N N 16 7BX N4 H16 SING N N 17 7BX C5 H17 SING N N 18 7BX C6 H19 SING N N 19 7BX C6 H18 SING N N 20 7BX C7 H20 SING N N 21 7BX C7 H21 SING N N 22 7BX C10 H23 SING N N 23 7BX C11 H24 SING N N 24 7BX C15 H25 SING N N 25 7BX C9 H22 SING N N 26 # 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 7BX InChI InChI 1.03 "InChI=1S/C10H10N2O2S/c11-7-8-2-1-3-10(6-8)15(13,14)12-9-4-5-9/h1-3,6,9,12H,4-5H2" 7BX InChIKey InChI 1.03 IQBVFUJHLUVSIM-UHFFFAOYSA-N 7BX SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(NC1CC1)c2cccc(c2)C#N" 7BX SMILES CACTVS 3.385 "O=[S](=O)(NC1CC1)c2cccc(c2)C#N" 7BX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N" 7BX SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7BX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-cyano-~{N}-cyclopropyl-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 7BX "Create component" 2016-09-30 EBI 7BX "Initial release" 2016-12-21 RCSB #