data_3SN # _chem_comp.id 3SN _chem_comp.name "N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-20 _chem_comp.pdbx_modified_date 2015-01-09 _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 445.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SN _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 4WPF _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 3SN C14 C1 C 0 1 Y N N 4.744 55.856 3.309 0.420 1.583 0.646 C14 3SN 1 3SN C5 C2 C 0 1 N N N 4.926 61.499 3.633 5.399 -1.742 0.416 C5 3SN 2 3SN C6 C3 C 0 1 N N N 4.953 60.009 4.007 3.910 -1.399 0.309 C6 3SN 3 3SN C11 C4 C 0 1 Y N N 7.147 57.190 3.626 1.418 -0.804 1.636 C11 3SN 4 3SN C8 C5 C 0 1 N N N 7.354 59.883 3.573 4.371 0.981 0.382 C8 3SN 5 3SN C9 C6 C 0 1 N N N 7.401 61.365 3.160 5.880 0.736 0.492 C9 3SN 6 3SN C10 C7 C 0 1 Y N N 5.986 57.925 3.361 2.280 0.129 1.075 C10 3SN 7 3SN C12 C8 C 0 1 Y N N 7.105 55.808 3.734 0.063 -0.541 1.701 C12 3SN 8 3SN C13 C9 C 0 1 Y N N 5.904 55.131 3.579 -0.436 0.649 1.206 C13 3SN 9 3SN C1 C10 C 0 1 N N N 7.881 63.709 4.825 7.930 0.442 -1.475 C1 3SN 10 3SN C2 C11 C 0 1 N N N 6.492 63.147 4.616 7.143 -0.750 -0.995 C2 3SN 11 3SN O3 O1 O 0 1 N N N 5.552 63.692 5.159 7.377 -1.852 -1.444 O3 3SN 12 3SN N4 N1 N 0 1 N N N 6.283 62.054 3.834 6.179 -0.591 -0.066 N4 3SN 13 3SN N7 N2 N 0 1 N N N 6.026 59.328 3.250 3.650 -0.134 1.010 N7 3SN 14 3SN C15 C12 C 0 1 Y N N 4.781 57.240 3.203 1.777 1.325 0.579 C15 3SN 15 3SN F16 F1 F 0 1 N N N 3.560 55.224 3.157 -0.072 2.743 0.159 F16 3SN 16 3SN C17 C13 C 0 1 N N N 5.862 53.621 3.705 -1.915 0.932 1.278 C17 3SN 17 3SN N18 N3 N 0 1 N N N 6.068 53.139 5.093 -2.500 0.812 -0.060 N18 3SN 18 3SN C19 C14 C 0 1 N N N 4.995 53.156 6.121 -3.039 1.996 -0.732 C19 3SN 19 3SN C20 C15 C 0 1 N N N 3.822 54.152 5.999 -4.290 2.576 -0.050 C20 3SN 20 3SN C21 C16 C 0 1 N N N 2.950 53.047 6.621 -3.708 3.969 -0.343 C21 3SN 21 3SN C22 C17 C 0 1 N N N 3.928 52.054 5.969 -2.321 3.301 -0.351 C22 3SN 22 3SN S23 S1 S 0 1 N N N 7.547 52.501 5.558 -2.553 -0.663 -0.812 S23 3SN 23 3SN O24 O2 O 0 1 N N N 8.573 53.084 4.763 -2.631 -0.400 -2.206 O24 3SN 24 3SN O25 O3 O 0 1 N N N 7.617 52.531 6.979 -1.523 -1.449 -0.226 O25 3SN 25 3SN C26 C18 C 0 1 Y N N 7.503 50.792 5.126 -4.077 -1.424 -0.362 C26 3SN 26 3SN C27 C19 C 0 1 Y N N 6.763 49.904 5.896 -5.205 -1.220 -1.134 C27 3SN 27 3SN C28 C20 C 0 1 Y N N 6.721 48.561 5.561 -6.401 -1.817 -0.781 C28 3SN 28 3SN C29 C21 C 0 1 Y N N 7.420 48.110 4.452 -6.469 -2.617 0.344 C29 3SN 29 3SN C30 C22 C 0 1 Y N N 8.162 48.992 3.678 -5.340 -2.821 1.116 C30 3SN 30 3SN C31 C23 C 0 1 Y N N 8.205 50.336 4.017 -4.143 -2.229 0.760 C31 3SN 31 3SN H1 H1 H 0 1 N N N 4.208 62.031 4.275 5.654 -1.947 1.456 H1 3SN 32 3SN H2 H2 H 0 1 N N N 4.630 61.613 2.580 5.619 -2.616 -0.197 H2 3SN 33 3SN H3 H3 H 0 1 N N N 3.984 59.552 3.760 3.635 -1.296 -0.741 H3 3SN 34 3SN H4 H4 H 0 1 N N N 5.143 59.905 5.085 3.320 -2.195 0.763 H4 3SN 35 3SN H5 H5 H 0 1 N N N 8.088 57.706 3.748 1.806 -1.735 2.022 H5 3SN 36 3SN H6 H6 H 0 1 N N N 8.128 59.325 3.026 4.116 1.911 0.890 H6 3SN 37 3SN H7 H7 H 0 1 N N N 7.535 59.797 4.655 4.090 1.051 -0.669 H7 3SN 38 3SN H8 H8 H 0 1 N N N 8.358 61.810 3.471 6.417 1.499 -0.070 H8 3SN 39 3SN H9 H9 H 0 1 N N N 7.293 61.454 2.069 6.181 0.769 1.539 H9 3SN 40 3SN H10 H10 H 0 1 N N N 8.011 55.257 3.940 -0.607 -1.268 2.137 H10 3SN 41 3SN H11 H11 H 0 1 N N N 7.826 64.588 5.484 8.659 0.121 -2.219 H11 3SN 42 3SN H12 H12 H 0 1 N N N 8.520 62.943 5.289 7.252 1.170 -1.921 H12 3SN 43 3SN H13 H13 H 0 1 N N N 8.307 64.004 3.855 8.449 0.899 -0.632 H13 3SN 44 3SN H14 H14 H 0 1 N N N 3.873 57.788 2.997 2.445 2.053 0.142 H14 3SN 45 3SN H15 H15 H 0 1 N N N 4.880 53.269 3.356 -2.390 0.215 1.948 H15 3SN 46 3SN H16 H16 H 0 1 N N N 6.651 53.196 3.068 -2.074 1.942 1.655 H16 3SN 47 3SN H17 H17 H 0 1 N N N 5.409 53.162 7.140 -3.153 1.858 -1.807 H17 3SN 48 3SN H18 H18 H 0 1 N N N 3.922 55.062 6.609 -5.216 2.368 -0.587 H18 3SN 49 3SN H19 H19 H 0 1 N N N 3.554 54.429 4.969 -4.355 2.344 1.013 H19 3SN 50 3SN H20 H20 H 0 1 N N N 1.919 53.000 6.241 -4.004 4.371 -1.312 H20 3SN 51 3SN H21 H21 H 0 1 N N N 2.936 53.031 7.721 -3.848 4.680 0.471 H21 3SN 52 3SN H22 H22 H 0 1 N N N 3.688 51.782 4.931 -1.846 3.268 0.629 H22 3SN 53 3SN H23 H23 H 0 1 N N N 4.119 51.141 6.552 -1.659 3.678 -1.131 H23 3SN 54 3SN H24 H24 H 0 1 N N N 6.219 50.262 6.758 -5.153 -0.594 -2.013 H24 3SN 55 3SN H25 H25 H 0 1 N N N 6.147 47.869 6.160 -7.283 -1.657 -1.384 H25 3SN 56 3SN H26 H26 H 0 1 N N N 7.387 47.063 4.188 -7.403 -3.083 0.620 H26 3SN 57 3SN H27 H27 H 0 1 N N N 8.704 48.633 2.815 -5.392 -3.450 1.992 H27 3SN 58 3SN H28 H28 H 0 1 N N N 8.783 51.027 3.420 -3.261 -2.389 1.363 H28 3SN 59 # 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 3SN F16 C14 SING N N 1 3SN C9 C8 SING N N 2 3SN C9 N4 SING N N 3 3SN C15 C14 DOUB Y N 4 3SN C15 C10 SING Y N 5 3SN N7 C10 SING N N 6 3SN N7 C8 SING N N 7 3SN N7 C6 SING N N 8 3SN C14 C13 SING Y N 9 3SN C10 C11 DOUB Y N 10 3SN C13 C17 SING N N 11 3SN C13 C12 DOUB Y N 12 3SN C11 C12 SING Y N 13 3SN C5 N4 SING N N 14 3SN C5 C6 SING N N 15 3SN C30 C31 DOUB Y N 16 3SN C30 C29 SING Y N 17 3SN C17 N18 SING N N 18 3SN N4 C2 SING N N 19 3SN C31 C26 SING Y N 20 3SN C29 C28 DOUB Y N 21 3SN C2 C1 SING N N 22 3SN C2 O3 DOUB N N 23 3SN O24 S23 DOUB N N 24 3SN N18 S23 SING N N 25 3SN N18 C19 SING N N 26 3SN C26 S23 SING N N 27 3SN C26 C27 DOUB Y N 28 3SN S23 O25 DOUB N N 29 3SN C28 C27 SING Y N 30 3SN C22 C19 SING N N 31 3SN C22 C21 SING N N 32 3SN C20 C19 SING N N 33 3SN C20 C21 SING N N 34 3SN C5 H1 SING N N 35 3SN C5 H2 SING N N 36 3SN C6 H3 SING N N 37 3SN C6 H4 SING N N 38 3SN C11 H5 SING N N 39 3SN C8 H6 SING N N 40 3SN C8 H7 SING N N 41 3SN C9 H8 SING N N 42 3SN C9 H9 SING N N 43 3SN C12 H10 SING N N 44 3SN C1 H11 SING N N 45 3SN C1 H12 SING N N 46 3SN C1 H13 SING N N 47 3SN C15 H14 SING N N 48 3SN C17 H15 SING N N 49 3SN C17 H16 SING N N 50 3SN C19 H17 SING N N 51 3SN C20 H18 SING N N 52 3SN C20 H19 SING N N 53 3SN C21 H20 SING N N 54 3SN C21 H21 SING N N 55 3SN C22 H22 SING N N 56 3SN C22 H23 SING N N 57 3SN C27 H24 SING N N 58 3SN C28 H25 SING N N 59 3SN C29 H26 SING N N 60 3SN C30 H27 SING N N 61 3SN C31 H28 SING N N 62 # 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 3SN SMILES ACDLabs 12.01 "O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C" 3SN InChI InChI 1.03 "InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3" 3SN InChIKey InChI 1.03 PIGCNHMXDYACOO-UHFFFAOYSA-N 3SN SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2" 3SN SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2" 3SN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4" 3SN SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4" # 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 3SN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide" 3SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-cyclobutyl-N-[[4-(4-ethanoylpiperazin-1-yl)-2-fluoranyl-phenyl]methyl]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 3SN "Create component" 2014-10-20 RCSB 3SN "Initial release" 2015-01-14 RCSB #