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 
# 
