data_9FK # _chem_comp.id 9FK _chem_comp.name "5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 356.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FK _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 4BF1 _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 9FK O22 O22 O 0 1 N N N -7.601 0.880 16.928 -6.537 -0.319 -0.454 O22 9FK 1 9FK S21 S21 S 0 1 N N N -6.127 0.891 16.986 -5.616 0.388 0.365 S21 9FK 2 9FK O23 O23 O 0 1 N N N -5.499 1.001 18.251 -5.526 1.806 0.388 O23 9FK 3 9FK N24 N24 N 0 1 N N N -5.540 -0.417 16.237 -5.915 -0.086 1.923 N24 9FK 4 9FK C19 C19 C 0 1 Y N N -5.716 2.360 16.188 -4.013 -0.205 -0.062 C19 9FK 5 9FK S20 S20 S 0 1 Y N N -4.170 2.774 15.535 -2.510 0.677 0.178 S20 9FK 6 9FK C16 C16 C 0 1 Y N N -4.644 4.294 15.012 -1.584 -0.652 -0.507 C16 9FK 7 9FK C17 C17 C 0 1 Y N N -5.993 4.504 15.291 -2.421 -1.646 -0.864 C17 9FK 8 9FK C18 C18 C 0 1 Y N N -6.621 3.421 15.885 -3.755 -1.395 -0.611 C18 9FK 9 9FK C14 C14 C 0 1 Y N N -3.803 5.299 14.349 -0.113 -0.675 -0.668 C14 9FK 10 9FK C15 C15 C 0 1 Y N N -2.433 5.211 14.148 0.742 0.324 -0.310 C15 9FK 11 9FK N11 N11 N 0 1 Y N N -2.170 6.430 13.598 1.996 -0.102 -0.628 N11 9FK 12 9FK N12 N12 N 0 1 Y N N -3.282 7.237 13.482 1.853 -1.383 -1.183 N12 9FK 13 9FK N13 N13 N 0 1 Y N N -4.331 6.516 13.987 0.602 -1.687 -1.184 N13 9FK 14 9FK C10 C10 C 0 1 Y N N -0.973 6.874 13.138 3.192 0.599 -0.439 C10 9FK 15 9FK C9 C9 C 0 1 Y N N -0.318 6.334 12.069 3.294 1.916 -0.830 C9 9FK 16 9FK C8 C8 C 0 1 Y N N 0.929 6.731 11.618 4.479 2.623 -0.647 C8 9FK 17 9FK C7 C7 C 0 1 Y N N 1.565 7.839 12.188 5.567 2.036 -0.077 C7 9FK 18 9FK C4 C4 C 0 1 Y N N 0.893 8.541 13.192 5.504 0.694 0.337 C4 9FK 19 9FK C3 C3 C 0 1 Y N N -0.374 8.078 13.748 4.301 -0.034 0.159 C3 9FK 20 9FK C5 C5 C 0 1 Y N N 1.472 9.646 13.768 6.611 0.061 0.928 C5 9FK 21 9FK C6 C6 C 0 1 Y N N 0.879 10.311 14.839 6.515 -1.239 1.317 C6 9FK 22 9FK C1 C1 C 0 1 Y N N -0.356 9.888 15.325 5.333 -1.956 1.138 C1 9FK 23 9FK C2 C2 C 0 1 Y N N -0.976 8.766 14.793 4.238 -1.372 0.578 C2 9FK 24 9FK H18 H18 H 0 1 N N N -7.680 3.384 16.096 -4.533 -2.107 -0.843 H18 9FK 25 9FK H17 H17 H 0 1 N N N -6.504 5.428 15.064 -2.076 -2.567 -1.309 H17 9FK 26 9FK H15 H15 H 0 1 N N N -1.758 4.397 14.368 0.476 1.271 0.137 H15 9FK 27 9FK H9 H9 H 0 1 N N N -0.811 5.536 11.534 2.445 2.406 -1.285 H9 9FK 28 9FK H8 H8 H 0 1 N N N 1.413 6.183 10.823 4.536 3.655 -0.962 H8 9FK 29 9FK H7 H7 H 0 1 N N N 2.548 8.143 11.861 6.478 2.600 0.057 H7 9FK 30 9FK H5 H5 H 0 1 N N N 2.412 10.009 13.380 7.533 0.604 1.073 H5 9FK 31 9FK H2 H2 H 0 1 N N N -1.922 8.430 15.190 3.329 -1.940 0.445 H2 9FK 32 9FK H6 H6 H 0 1 N N N 1.377 11.155 15.293 7.367 -1.723 1.771 H6 9FK 33 9FK H1 H1 H 0 1 N N N -0.835 10.437 16.122 5.283 -2.987 1.454 H1 9FK 34 9FK HN1 HN1 H 0 1 N N N -4.541 -0.405 16.279 -5.250 -0.596 2.411 HN1 9FK 35 9FK HN2 HN2 H 0 1 N N N -5.883 -1.241 16.688 -6.756 0.146 2.348 HN2 9FK 36 # 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 9FK O22 S21 DOUB N N 1 9FK S21 O23 DOUB N N 2 9FK S21 N24 SING N N 3 9FK S21 C19 SING N N 4 9FK C19 S20 SING Y N 5 9FK C19 C18 DOUB Y N 6 9FK S20 C16 SING Y N 7 9FK C16 C17 DOUB Y N 8 9FK C16 C14 SING N N 9 9FK C17 C18 SING Y N 10 9FK C14 C15 DOUB Y N 11 9FK C14 N13 SING Y N 12 9FK C15 N11 SING Y N 13 9FK N11 N12 SING Y N 14 9FK N11 C10 SING N N 15 9FK N12 N13 DOUB Y N 16 9FK C10 C9 SING Y N 17 9FK C10 C3 DOUB Y N 18 9FK C9 C8 DOUB Y N 19 9FK C8 C7 SING Y N 20 9FK C7 C4 DOUB Y N 21 9FK C4 C3 SING Y N 22 9FK C4 C5 SING Y N 23 9FK C3 C2 SING Y N 24 9FK C5 C6 DOUB Y N 25 9FK C6 C1 SING Y N 26 9FK C1 C2 DOUB Y N 27 9FK N24 HN1 SING N N 28 9FK N24 HN2 SING N N 29 9FK C18 H18 SING N N 30 9FK C17 H17 SING N N 31 9FK C15 H15 SING N N 32 9FK C9 H9 SING N N 33 9FK C8 H8 SING N N 34 9FK C7 H7 SING N N 35 9FK C5 H5 SING N N 36 9FK C2 H2 SING N N 37 9FK C6 H6 SING N N 38 9FK C1 H1 SING N N 39 # 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 9FK SMILES ACDLabs 12.01 "O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)c3)cc4)N" 9FK InChI InChI 1.03 "InChI=1S/C16H12N4O2S2/c17-24(21,22)16-9-8-15(23-16)13-10-20(19-18-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-10H,(H2,17,21,22)" 9FK InChIKey InChI 1.03 KNFVNHRBTIJTNM-UHFFFAOYSA-N 9FK SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34" 9FK SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34" 9FK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2n3cc(nn3)c4ccc(s4)S(=O)(=O)N" 9FK SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2n3cc(nn3)c4ccc(s4)S(=O)(=O)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 9FK "SYSTEMATIC NAME" ACDLabs 12.01 "5-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide" 9FK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-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 9FK "Create component" 2013-03-13 EBI 9FK "Initial release" 2014-01-22 RCSB 9FK "Modify descriptor" 2014-09-05 RCSB #