data_2B3
# 
_chem_comp.id                                    2B3 
_chem_comp.name                                  "4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 F3 N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-13 
_chem_comp.pdbx_modified_date                    2014-06-20 
_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                        435.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2B3 
_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        4M3E 
_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 
2B3 F3  F3  F 0 1 N N N -30.614 18.520 -7.011 -8.611 1.456  1.277  F3  2B3 1  
2B3 C17 C17 C 0 1 N N N -30.799 17.273 -7.392 -8.164 1.887  0.024  C17 2B3 2  
2B3 F1  F1  F 0 1 N N N -32.050 17.108 -7.625 -8.802 1.149  -0.979 F1  2B3 3  
2B3 F2  F2  F 0 1 N N N -30.124 17.101 -8.504 -8.461 3.245  -0.136 F2  2B3 4  
2B3 C16 C16 C 0 1 N N N -30.409 16.229 -6.380 -6.651 1.681  -0.077 C16 2B3 5  
2B3 C15 C15 C 0 1 N N N -28.905 16.085 -6.505 -6.326 0.196  0.098  C15 2B3 6  
2B3 N3  N3  N 0 1 N N N -28.437 14.850 -5.934 -4.877 -0.001 0.002  N3  2B3 7  
2B3 C14 C14 C 0 1 N N N -28.118 13.849 -6.726 -4.356 -1.238 0.126  C14 2B3 8  
2B3 O3  O3  O 0 1 N N N -27.985 14.044 -7.925 -5.088 -2.190 0.317  O3  2B3 9  
2B3 C11 C11 C 0 1 Y N N -27.882 12.502 -6.105 -2.897 -1.436 0.029  C11 2B3 10 
2B3 C10 C10 C 0 1 Y N N -28.065 12.310 -4.744 -2.355 -2.719 0.158  C10 2B3 11 
2B3 C9  C9  C 0 1 Y N N -27.830 11.048 -4.132 -1.000 -2.902 0.067  C9  2B3 12 
2B3 C12 C12 C 0 1 Y N N -27.491 11.433 -6.856 -2.055 -0.343 -0.197 C12 2B3 13 
2B3 C13 C13 C 0 1 Y N N -27.275 10.192 -6.260 -0.700 -0.529 -0.287 C13 2B3 14 
2B3 C8  C8  C 0 1 Y N N -27.425 9.967  -4.888 -0.160 -1.809 -0.153 C8  2B3 15 
2B3 C6  C6  C 0 1 Y N N -27.181 8.686  -4.334 1.305  -2.009 -0.250 C6  2B3 16 
2B3 N2  N2  N 0 1 Y N N -26.768 7.619  -5.128 2.157  -1.014 -0.457 N2  2B3 17 
2B3 C7  C7  C 0 1 Y N N -27.277 8.317  -2.976 1.891  -3.219 -0.130 C7  2B3 18 
2B3 S2  S2  S 0 1 Y N N -26.853 6.679  -2.882 3.630  -2.997 -0.310 S2  2B3 19 
2B3 C5  C5  C 0 1 Y N N -26.565 6.437  -4.528 3.407  -1.315 -0.522 C5  2B3 20 
2B3 C4  C4  C 0 1 N N N -26.135 5.101  -5.123 4.518  -0.324 -0.751 C4  2B3 21 
2B3 N1  N1  N 0 1 N N N -26.419 3.919  -4.314 4.994  0.183  0.539  N1  2B3 22 
2B3 S1  S1  S 0 1 N N N -27.839 3.119  -4.289 6.436  0.992  0.629  S1  2B3 23 
2B3 O1  O1  O 0 1 N N N -28.357 3.157  -2.932 6.578  1.302  2.009  O1  2B3 24 
2B3 O2  O2  O 0 1 N N N -28.791 3.753  -5.167 7.360  0.135  -0.027 O2  2B3 25 
2B3 C3  C3  C 0 1 N N N -27.661 1.513  -4.799 6.170  2.502  -0.339 C3  2B3 26 
2B3 C2  C2  C 0 1 N N N -27.135 0.547  -3.714 7.447  3.345  -0.332 C2  2B3 27 
2B3 C1  C1  C 0 1 N N N -28.230 -0.166 -2.934 7.222  4.619  -1.149 C1  2B3 28 
2B3 H1  H1  H 0 1 N N N -30.681 16.557 -5.366 -6.302 2.017  -1.053 H1  2B3 29 
2B3 H2  H2  H 0 1 N N N -30.906 15.273 -6.602 -6.154 2.256  0.704  H2  2B3 30 
2B3 H3  H3  H 0 1 N N N -28.632 16.111 -7.570 -6.674 -0.140 1.074  H3  2B3 31 
2B3 H4  H4  H 0 1 N N N -28.422 16.924 -5.983 -6.823 -0.379 -0.683 H4  2B3 32 
2B3 H5  H5  H 0 1 N N N -28.355 14.753 -4.942 -4.293 0.758  -0.151 H5  2B3 33 
2B3 H6  H6  H 0 1 N N N -28.394 13.139 -4.134 -3.005 -3.565 0.329  H6  2B3 34 
2B3 H7  H7  H 0 1 N N N -27.970 10.935 -3.067 -0.581 -3.893 0.167  H7  2B3 35 
2B3 H8  H8  H 0 1 N N N -27.348 11.549 -7.920 -2.473 0.647  -0.301 H8  2B3 36 
2B3 H9  H9  H 0 1 N N N -26.978 9.365  -6.887 -0.050 0.316  -0.461 H9  2B3 37 
2B3 H10 H10 H 0 1 N N N -27.565 8.956  -2.154 1.385  -4.156 0.045  H10 2B3 38 
2B3 H11 H11 H 0 1 N N N -26.650 4.981  -6.087 5.339  -0.813 -1.274 H11 2B3 39 
2B3 H12 H12 H 0 1 N N N -25.049 5.141  -5.290 4.147  0.506  -1.353 H12 2B3 40 
2B3 H13 H13 H 0 1 N N N -25.736 3.241  -4.585 4.464  0.045  1.339  H13 2B3 41 
2B3 H14 H14 H 0 1 N N N -28.643 1.149  -5.135 5.916  2.236  -1.365 H14 2B3 42 
2B3 H15 H15 H 0 1 N N N -26.956 1.497  -5.643 5.353  3.076  0.099  H15 2B3 43 
2B3 H16 H16 H 0 1 N N N -26.508 -0.213 -4.203 7.700  3.611  0.695  H16 2B3 44 
2B3 H17 H17 H 0 1 N N N -26.525 1.124  -3.004 8.263  2.771  -0.770 H17 2B3 45 
2B3 H18 H18 H 0 1 N N N -27.774 -0.831 -2.186 8.132  5.219  -1.143 H18 2B3 46 
2B3 H19 H19 H 0 1 N N N -28.862 0.578  -2.427 6.969  4.352  -2.175 H19 2B3 47 
2B3 H20 H20 H 0 1 N N N -28.845 -0.760 -3.626 6.406  5.192  -0.710 H20 2B3 48 
# 
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 
2B3 F2  C17 SING N N 1  
2B3 O3  C14 DOUB N N 2  
2B3 F1  C17 SING N N 3  
2B3 C17 F3  SING N N 4  
2B3 C17 C16 SING N N 5  
2B3 C12 C13 DOUB Y N 6  
2B3 C12 C11 SING Y N 7  
2B3 C14 C11 SING N N 8  
2B3 C14 N3  SING N N 9  
2B3 C15 C16 SING N N 10 
2B3 C15 N3  SING N N 11 
2B3 C13 C8  SING Y N 12 
2B3 C11 C10 DOUB Y N 13 
2B3 O2  S1  DOUB N N 14 
2B3 N2  C5  DOUB Y N 15 
2B3 N2  C6  SING Y N 16 
2B3 C4  C5  SING N N 17 
2B3 C4  N1  SING N N 18 
2B3 C8  C6  SING N N 19 
2B3 C8  C9  DOUB Y N 20 
2B3 C3  S1  SING N N 21 
2B3 C3  C2  SING N N 22 
2B3 C10 C9  SING Y N 23 
2B3 C5  S2  SING Y N 24 
2B3 C6  C7  DOUB Y N 25 
2B3 N1  S1  SING N N 26 
2B3 S1  O1  DOUB N N 27 
2B3 C2  C1  SING N N 28 
2B3 C7  S2  SING Y N 29 
2B3 C16 H1  SING N N 30 
2B3 C16 H2  SING N N 31 
2B3 C15 H3  SING N N 32 
2B3 C15 H4  SING N N 33 
2B3 N3  H5  SING N N 34 
2B3 C10 H6  SING N N 35 
2B3 C9  H7  SING N N 36 
2B3 C12 H8  SING N N 37 
2B3 C13 H9  SING N N 38 
2B3 C7  H10 SING N N 39 
2B3 C4  H11 SING N N 40 
2B3 C4  H12 SING N N 41 
2B3 N1  H13 SING N N 42 
2B3 C3  H14 SING N N 43 
2B3 C3  H15 SING N N 44 
2B3 C2  H16 SING N N 45 
2B3 C2  H17 SING N N 46 
2B3 C1  H18 SING N N 47 
2B3 C1  H19 SING N N 48 
2B3 C1  H20 SING N N 49 
# 
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 
2B3 SMILES           ACDLabs              12.01 "O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC"                                                                                            
2B3 InChI            InChI                1.03  "InChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24)" 
2B3 InChIKey         InChI                1.03  YJYLYLYZLFRVRC-UHFFFAOYSA-N                                                                                                                    
2B3 SMILES_CANONICAL CACTVS               3.385 "CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                          
2B3 SMILES           CACTVS               3.385 "CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                          
2B3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F"                                                                                            
2B3 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)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 
2B3 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide"     
2B3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[(propylsulfonylamino)methyl]-1,3-thiazol-4-yl]-N-[3,3,3-tris(fluoranyl)propyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2B3 "Create component" 2013-08-13 RCSB 
2B3 "Initial release"  2014-06-25 RCSB 
# 
