data_7T9
# 
_chem_comp.id                                    7T9 
_chem_comp.name                                  "N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        334.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7T9 
_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        2XHD 
_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 
7T9 C12  C12  C 0 1 Y N N 28.510 45.396 19.887 2.122  -1.760 0.036  C12  7T9 1  
7T9 C18  C18  C 0 1 Y N N 28.098 41.846 20.533 4.967  -1.241 0.117  C18  7T9 2  
7T9 C11  C11  C 0 1 Y N N 29.425 46.427 19.854 0.764  -2.000 -0.002 C11  7T9 3  
7T9 C19  C19  C 0 1 Y N N 27.142 40.857 20.475 6.317  -0.941 0.151  C19  7T9 4  
7T9 C14  C14  C 0 1 Y N N 30.237 43.780 19.689 1.695  0.604  -0.138 C14  7T9 5  
7T9 C23  C23  C 0 1 Y N N 26.777 43.081 19.042 4.538  1.118  -0.058 C23  7T9 6  
7T9 C13  C13  C 0 1 Y N N 28.895 44.072 19.803 2.596  -0.452 -0.032 C13  7T9 7  
7T9 C17  C17  C 0 1 Y N N 27.922 42.999 19.801 4.056  -0.186 0.010  C17  7T9 8  
7T9 C10  C10  C 0 1 Y N N 30.755 46.108 19.733 -0.131 -0.947 -0.108 C10  7T9 9  
7T9 C15  C15  C 0 1 Y N N 31.146 44.808 19.660 0.336  0.354  -0.176 C15  7T9 10 
7T9 C20  C20  C 0 1 Y N N 26.036 41.056 19.682 6.719  0.384  0.079  C20  7T9 11 
7T9 C9   C9   C 0 1 N N N 31.913 47.030 19.662 -1.643 -0.951 -0.168 C9   7T9 12 
7T9 C16  C16  C 0 1 N N N 32.612 44.692 19.521 -0.832 1.311  -0.286 C16  7T9 13 
7T9 C8   C8   C 0 1 N N S 33.003 46.109 19.128 -2.065 0.497  0.161  C8   7T9 14 
7T9 C1   C1   C 0 1 N N N 35.989 46.417 17.947 -6.360 -1.233 1.011  C1   7T9 15 
7T9 C3   C3   C 0 1 N N N 35.041 47.623 16.015 -4.979 -1.725 -1.012 C3   7T9 16 
7T9 C2   C2   C 0 1 N N N 35.384 46.267 16.578 -5.006 -1.003 0.337  C2   7T9 17 
7T9 N22  N22  N 0 1 Y N N 25.822 42.152 18.957 5.834  1.358  -0.022 N22  7T9 18 
7T9 N7   N7   N 0 1 N N N 32.910 46.199 17.650 -3.250 0.882  -0.609 N7   7T9 19 
7T9 O5   O5   O 0 1 N N N 33.395 45.166 15.333 -5.633 1.261  -0.928 O5   7T9 20 
7T9 O6   O6   O 0 1 N N N 34.271 44.012 17.390 -4.621 1.446  1.322  O6   7T9 21 
7T9 F21  F21  F 0 1 N N N 25.102 40.094 19.624 8.036  0.682  0.112  F21  7T9 22 
7T9 S4   S4   S 0 1 N N N 33.945 45.232 16.672 -4.754 0.774  0.077  S4   7T9 23 
7T9 H12  H12  H 0 1 N N N 27.460 45.631 19.981 2.815  -2.584 0.123  H12  7T9 24 
7T9 H11  H11  H 0 1 N N N 29.105 47.456 19.921 0.396  -3.014 0.050  H11  7T9 25 
7T9 H18  H18  H 0 1 N N N 28.978 41.719 21.147 4.626  -2.264 0.167  H18  7T9 26 
7T9 H19  H19  H 0 1 N N N 27.258 39.944 21.040 7.049  -1.731 0.233  H19  7T9 27 
7T9 H14  H14  H 0 1 N N N 30.569 42.755 19.623 2.059  1.619  -0.190 H14  7T9 28 
7T9 H23  H23  H 0 1 N N N 26.638 43.981 18.461 3.844  1.942  -0.141 H23  7T9 29 
7T9 H91C H91C H 0 0 N N N 31.725 47.883 18.993 -1.981 -1.225 -1.167 H91C 7T9 30 
7T9 H92C H92C H 0 0 N N N 32.163 47.506 20.622 -2.050 -1.640 0.572  H92C 7T9 31 
7T9 H161 H161 H 0 0 N N N 33.092 44.375 20.459 -0.684 2.166  0.374  H161 7T9 32 
7T9 H162 H162 H 0 0 N N N 32.928 43.929 18.794 -0.952 1.644  -1.317 H162 7T9 33 
7T9 H8   H8   H 0 1 N N N 34.005 46.367 19.503 -2.240 0.616  1.230  H8   7T9 34 
7T9 H7   H7   H 0 1 N N N 31.975 45.936 17.412 -3.154 1.201  -1.520 H7   7T9 35 
7T9 H11C H11C H 0 0 N N N 37.085 46.454 17.862 -6.512 -2.301 1.167  H11C 7T9 36 
7T9 H12C H12C H 0 0 N N N 35.626 47.347 18.408 -6.379 -0.719 1.972  H12C 7T9 37 
7T9 H13C H13C H 0 0 N N N 35.698 45.560 18.572 -7.154 -0.843 0.374  H13C 7T9 38 
7T9 H2   H2   H 0 1 N N N 36.111 45.791 15.904 -4.212 -1.394 0.974  H2   7T9 39 
7T9 H31C H31C H 0 0 N N N 34.957 48.351 16.836 -3.988 -1.629 -1.456 H31C 7T9 40 
7T9 H32C H32C H 0 0 N N N 35.832 47.942 15.321 -5.211 -2.780 -0.865 H32C 7T9 41 
7T9 H33C H33C H 0 0 N N N 34.083 47.565 15.478 -5.719 -1.280 -1.677 H33C 7T9 42 
# 
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 
7T9 C12 C11  SING Y N 1  
7T9 C12 C13  DOUB Y N 2  
7T9 C18 C19  DOUB Y N 3  
7T9 C18 C17  SING Y N 4  
7T9 C11 C10  DOUB Y N 5  
7T9 C19 C20  SING Y N 6  
7T9 C14 C13  SING Y N 7  
7T9 C14 C15  DOUB Y N 8  
7T9 C23 C17  DOUB Y N 9  
7T9 C23 N22  SING Y N 10 
7T9 C13 C17  SING Y N 11 
7T9 C10 C15  SING Y N 12 
7T9 C10 C9   SING N N 13 
7T9 C15 C16  SING N N 14 
7T9 C20 N22  DOUB Y N 15 
7T9 C20 F21  SING N N 16 
7T9 C9  C8   SING N N 17 
7T9 C16 C8   SING N N 18 
7T9 C8  N7   SING N N 19 
7T9 C1  C2   SING N N 20 
7T9 C3  C2   SING N N 21 
7T9 C2  S4   SING N N 22 
7T9 N7  S4   SING N N 23 
7T9 O5  S4   DOUB N N 24 
7T9 O6  S4   DOUB N N 25 
7T9 C12 H12  SING N N 26 
7T9 C11 H11  SING N N 27 
7T9 C18 H18  SING N N 28 
7T9 C19 H19  SING N N 29 
7T9 C14 H14  SING N N 30 
7T9 C23 H23  SING N N 31 
7T9 C9  H91C SING N N 32 
7T9 C9  H92C SING N N 33 
7T9 C16 H161 SING N N 34 
7T9 C16 H162 SING N N 35 
7T9 C8  H8   SING N N 36 
7T9 N7  H7   SING N N 37 
7T9 C1  H11C SING N N 38 
7T9 C1  H12C SING N N 39 
7T9 C1  H13C SING N N 40 
7T9 C2  H2   SING N N 41 
7T9 C3  H31C SING N N 42 
7T9 C3  H32C SING N N 43 
7T9 C3  H33C SING N N 44 
# 
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 
7T9 SMILES           ACDLabs              10.04 "Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(C)C)C2)cc3"                                                                                          
7T9 SMILES_CANONICAL CACTVS               3.352 "CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3"                                                                                      
7T9 SMILES           CACTVS               3.352 "CC(C)[S](=O)(=O)N[CH]1Cc2ccc(cc2C1)c3ccc(F)nc3"                                                                                       
7T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(nc3)F"                                                                                        
7T9 SMILES           "OpenEye OEToolkits" 1.6.1 "CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)c3ccc(nc3)F"                                                                                            
7T9 InChI            InChI                1.03  "InChI=1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m0/s1" 
7T9 InChIKey         InChI                1.03  QXQSUBKWSHMXDP-INIZCTEOSA-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 
7T9 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide" 
7T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-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 
7T9 "Create component"     2010-06-14 EBI  
7T9 "Modify aromatic_flag" 2011-06-04 RCSB 
7T9 "Modify descriptor"    2011-06-04 RCSB 
# 
