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 #