data_JNA # _chem_comp.id JNA _chem_comp.name "N-[(thiophen-2-yl)methyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 253.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNA _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 5QFC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 JNA C13 C1 C 0 1 Y N N -65.493 21.756 -5.018 3.966 -1.316 -0.994 C13 JNA 1 JNA C15 C2 C 0 1 Y N N -66.382 23.574 -6.315 3.506 -1.468 1.351 C15 JNA 2 JNA O01 O1 O 0 1 N N N -65.679 19.125 -8.492 1.419 2.097 -1.328 O01 JNA 3 JNA S02 S1 S 0 1 N N N -65.800 20.483 -8.847 1.080 1.354 -0.166 S02 JNA 4 JNA O03 O2 O 0 1 N N N -66.880 20.715 -9.727 0.942 1.942 1.120 O03 JNA 5 JNA N04 N1 N 0 1 N N N -64.464 20.936 -9.674 -0.360 0.604 -0.493 N04 JNA 6 JNA C05 C3 C 0 1 N N N -64.368 22.072 -10.619 -0.971 -0.276 0.506 C05 JNA 7 JNA C06 C4 C 0 1 Y N N -63.131 22.090 -11.408 -2.409 -0.533 0.136 C06 JNA 8 JNA C07 C5 C 0 1 Y N N -63.020 21.918 -12.772 -2.839 -1.538 -0.629 C07 JNA 9 JNA C08 C6 C 0 1 Y N N -61.683 21.946 -13.259 -4.208 -1.576 -0.828 C08 JNA 10 JNA C09 C7 C 0 1 Y N N -60.739 22.168 -12.242 -4.891 -0.601 -0.225 C09 JNA 11 JNA S10 S2 S 0 1 Y N N -61.574 22.307 -10.806 -3.779 0.442 0.653 S10 JNA 12 JNA C11 C8 C 0 1 Y N N -65.858 21.427 -7.412 2.301 0.093 -0.007 C11 JNA 13 JNA C12 C9 C 0 1 Y N N -65.444 20.956 -6.176 3.008 -0.327 -1.118 C12 JNA 14 JNA C14 C10 C 0 1 Y N N -65.958 23.063 -5.062 4.213 -1.888 0.240 C14 JNA 15 JNA C16 C11 C 0 1 Y N N -66.321 22.737 -7.444 2.552 -0.475 1.227 C16 JNA 16 JNA H131 H1 H 0 0 N N N -65.162 21.344 -4.076 4.519 -1.645 -1.862 H131 JNA 17 JNA H151 H2 H 0 0 N N N -66.745 24.587 -6.401 3.698 -1.915 2.315 H151 JNA 18 JNA H041 H3 H 0 0 N N N -64.199 20.131 -10.204 -0.798 0.747 -1.347 H041 JNA 19 JNA H052 H4 H 0 0 N N N -64.424 23.007 -10.042 -0.430 -1.222 0.538 H052 JNA 20 JNA H051 H5 H 0 0 N N N -65.220 22.018 -11.313 -0.928 0.200 1.485 H051 JNA 21 JNA H071 H6 H 0 0 N N N -63.875 21.774 -13.416 -2.169 -2.267 -1.060 H071 JNA 22 JNA H081 H7 H 0 0 N N N -61.422 21.811 -14.298 -4.688 -2.336 -1.426 H081 JNA 23 JNA H091 H8 H 0 0 N N N -59.669 22.236 -12.368 -5.962 -0.472 -0.269 H091 JNA 24 JNA H121 H9 H 0 0 N N N -65.073 19.945 -6.099 2.812 0.117 -2.083 H121 JNA 25 JNA H141 H10 H 0 0 N N N -65.996 23.671 -4.170 4.958 -2.664 0.336 H141 JNA 26 JNA H161 H11 H 0 0 N N N -66.653 23.136 -8.391 1.999 -0.146 2.095 H161 JNA 27 # 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 JNA C08 C07 SING Y N 1 JNA C08 C09 DOUB Y N 2 JNA C07 C06 DOUB Y N 3 JNA C09 S10 SING Y N 4 JNA C06 S10 SING Y N 5 JNA C06 C05 SING N N 6 JNA C05 N04 SING N N 7 JNA O03 S02 DOUB N N 8 JNA N04 S02 SING N N 9 JNA S02 O01 DOUB N N 10 JNA S02 C11 SING N N 11 JNA C16 C11 DOUB Y N 12 JNA C16 C15 SING Y N 13 JNA C11 C12 SING Y N 14 JNA C15 C14 DOUB Y N 15 JNA C12 C13 DOUB Y N 16 JNA C14 C13 SING Y N 17 JNA C13 H131 SING N N 18 JNA C15 H151 SING N N 19 JNA N04 H041 SING N N 20 JNA C05 H052 SING N N 21 JNA C05 H051 SING N N 22 JNA C07 H071 SING N N 23 JNA C08 H081 SING N N 24 JNA C09 H091 SING N N 25 JNA C12 H121 SING N N 26 JNA C14 H141 SING N N 27 JNA C16 H161 SING N N 28 # 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 JNA SMILES ACDLabs 12.01 "c2cc(S(=O)(=O)NCc1sccc1)ccc2" JNA InChI InChI 1.03 "InChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2" JNA InChIKey InChI 1.03 CTZDYZKSKMNXAQ-UHFFFAOYSA-N JNA SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(NCc1sccc1)c2ccccc2" JNA SMILES CACTVS 3.385 "O=[S](=O)(NCc1sccc1)c2ccccc2" JNA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCc2cccs2" JNA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCc2cccs2" # 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 JNA "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(thiophen-2-yl)methyl]benzenesulfonamide" JNA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(thiophen-2-ylmethyl)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 JNA "Create component" 2018-09-11 RCSB JNA "Initial release" 2018-10-10 RCSB #