data_BU6 # _chem_comp.id BU6 _chem_comp.name "5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Cl F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-25 _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 358.819 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BU6 _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 4BVD _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 BU6 C1 C1 C 0 1 Y N N 10.733 5.027 -0.495 3.001 -2.195 1.026 C1 BU6 1 BU6 C2 C2 C 0 1 Y N N 9.494 5.514 -0.845 1.919 -1.540 1.582 C2 BU6 2 BU6 C3 C3 C 0 1 Y N N 8.640 5.931 0.149 1.566 -0.280 1.130 C3 BU6 3 BU6 C4 C4 C 0 1 Y N N 9.024 5.863 1.468 2.297 0.323 0.121 C4 BU6 4 BU6 C5 C5 C 0 1 Y N N 10.259 5.378 1.833 3.379 -0.333 -0.435 C5 BU6 5 BU6 C6 C6 C 0 1 Y N N 11.107 4.962 0.829 3.731 -1.593 0.018 C6 BU6 6 BU6 CL7 CL7 CL 0 0 N N N 12.669 4.343 1.215 5.091 -2.416 -0.680 CL7 BU6 7 BU6 S8 S8 S 0 1 N N N 7.891 6.411 2.718 1.848 1.926 -0.456 S8 BU6 8 BU6 O9 O9 O 0 1 N N N 6.618 5.794 2.393 1.677 2.735 0.700 O9 BU6 9 BU6 O10 O10 O 0 1 N N N 8.527 6.167 4.000 2.757 2.246 -1.500 O10 BU6 10 BU6 N11 N11 N 0 1 N N N 7.785 8.073 2.375 0.355 1.794 -1.159 N11 BU6 11 BU6 C12 C12 C 0 1 Y N N 8.779 8.942 2.830 -0.764 1.450 -0.376 C12 BU6 12 BU6 C13 C13 C 0 1 Y N N 9.369 9.961 2.048 -1.090 1.986 0.878 C13 BU6 13 BU6 N14 N14 N 0 1 Y N N 10.285 10.640 2.741 -2.197 1.423 1.291 N14 BU6 14 BU6 N15 N15 N 0 1 Y N N 10.264 10.053 3.951 -2.617 0.508 0.317 N15 BU6 15 BU6 C16 C16 C 0 1 Y N N 9.375 9.022 4.068 -1.721 0.545 -0.704 C16 BU6 16 BU6 C17 C17 C 0 1 N N N 11.165 10.555 4.964 -3.813 -0.336 0.386 C17 BU6 17 BU6 C18 C18 C 0 1 N N N 10.602 10.391 6.356 -4.969 0.354 -0.344 C18 BU6 18 BU6 C19 C19 C 0 1 N N N 11.623 10.873 7.364 -6.197 -0.558 -0.322 C19 BU6 19 BU6 N20 N20 N 0 1 N N N 12.850 10.099 7.228 -5.873 -1.833 -0.976 N20 BU6 20 BU6 C21 C21 C 0 1 N N N 13.424 10.362 5.917 -4.798 -2.536 -0.265 C21 BU6 21 BU6 C22 C22 C 0 1 N N N 12.491 9.843 4.848 -3.528 -1.683 -0.285 C22 BU6 22 BU6 F23 F23 F 0 1 N N N 7.429 6.406 -0.176 0.508 0.361 1.673 F23 BU6 23 BU6 H1 H1 H 0 1 N N N 11.416 4.694 -1.263 3.280 -3.177 1.382 H1 BU6 24 BU6 H2 H2 H 0 1 N N N 9.198 5.568 -1.882 1.349 -2.011 2.369 H2 BU6 25 BU6 H5 H5 H 0 1 N N N 10.554 5.325 2.871 3.949 0.137 -1.222 H5 BU6 26 BU6 H11 H11 H 0 1 N N N 7.757 8.162 1.379 0.251 1.953 -2.110 H11 BU6 27 BU6 H13 H13 H 0 1 N N N 9.111 10.164 1.019 -0.525 2.735 1.411 H13 BU6 28 BU6 H16 H16 H 0 1 N N N 9.183 8.408 4.936 -1.762 -0.040 -1.611 H16 BU6 29 BU6 H17 H17 H 0 1 N N N 11.337 11.627 4.789 -4.086 -0.498 1.429 H17 BU6 30 BU6 H181 H181 H 0 0 N N N 9.681 10.984 6.453 -5.205 1.294 0.155 H181 BU6 31 BU6 H182 H182 H 0 0 N N N 10.376 9.330 6.539 -4.681 0.552 -1.377 H182 BU6 32 BU6 H221 H221 H 0 0 N N N 12.342 8.761 4.982 -3.217 -1.517 -1.316 H221 BU6 33 BU6 H222 H222 H 0 0 N N N 12.926 10.033 3.855 -2.734 -2.198 0.257 H222 BU6 34 BU6 H191 H191 H 0 0 N N N 11.840 11.936 7.185 -6.493 -0.745 0.710 H191 BU6 35 BU6 H192 H192 H 0 0 N N N 11.222 10.747 8.380 -7.017 -0.076 -0.854 H192 BU6 36 BU6 H20 H20 H 0 1 N N N 13.499 10.369 7.940 -6.693 -2.415 -1.059 H20 BU6 37 BU6 H211 H211 H 0 0 N N N 13.564 11.445 5.788 -5.100 -2.713 0.767 H211 BU6 38 BU6 H212 H212 H 0 0 N N N 14.396 9.855 5.833 -4.602 -3.490 -0.754 H212 BU6 39 # 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 BU6 C1 C2 SING Y N 1 BU6 C1 C6 DOUB Y N 2 BU6 C2 C3 DOUB Y N 3 BU6 C3 C4 SING Y N 4 BU6 C3 F23 SING N N 5 BU6 C4 C5 DOUB Y N 6 BU6 C4 S8 SING N N 7 BU6 C5 C6 SING Y N 8 BU6 C6 CL7 SING N N 9 BU6 S8 O9 DOUB N N 10 BU6 S8 O10 DOUB N N 11 BU6 S8 N11 SING N N 12 BU6 N11 C12 SING N N 13 BU6 C12 C13 SING Y N 14 BU6 C12 C16 DOUB Y N 15 BU6 C13 N14 DOUB Y N 16 BU6 N14 N15 SING Y N 17 BU6 N15 C16 SING Y N 18 BU6 N15 C17 SING N N 19 BU6 C17 C18 SING N N 20 BU6 C17 C22 SING N N 21 BU6 C18 C19 SING N N 22 BU6 C19 N20 SING N N 23 BU6 N20 C21 SING N N 24 BU6 C21 C22 SING N N 25 BU6 C1 H1 SING N N 26 BU6 C2 H2 SING N N 27 BU6 C5 H5 SING N N 28 BU6 N11 H11 SING N N 29 BU6 C13 H13 SING N N 30 BU6 C16 H16 SING N N 31 BU6 C17 H17 SING N N 32 BU6 C18 H181 SING N N 33 BU6 C18 H182 SING N N 34 BU6 C22 H221 SING N N 35 BU6 C22 H222 SING N N 36 BU6 C19 H191 SING N N 37 BU6 C19 H192 SING N N 38 BU6 N20 H20 SING N N 39 BU6 C21 H211 SING N N 40 BU6 C21 H212 SING N N 41 # 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 BU6 SMILES ACDLabs 12.01 "Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3" BU6 InChI InChI 1.03 "InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2" BU6 InChIKey InChI 1.03 XMUAZEINLRUFHP-UHFFFAOYSA-N BU6 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3" BU6 SMILES CACTVS 3.385 "Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3" BU6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F" BU6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F" # 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 BU6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-2-fluoro-N-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]benzenesulfonamide" BU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-chloranyl-2-fluoranyl-N-(1-piperidin-4-ylpyrazol-4-yl)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 BU6 "Create component" 2013-06-25 EBI BU6 "Initial release" 2014-07-16 RCSB BU6 "Modify descriptor" 2014-09-05 RCSB #