data_2B2 # _chem_comp.id 2B2 _chem_comp.name "4-(2-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 "C14 H13 F3 N2 O S" _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 314.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2B2 _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 4M3B _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 2B2 F3 F3 F 0 1 N N N 32.213 -17.424 -7.759 6.478 -0.060 -1.143 F3 2B2 1 2B2 C14 C14 C 0 1 N N N 30.971 -17.498 -7.362 6.141 0.674 -0.001 C14 2B2 2 2B2 F1 F1 F 0 1 N N N 30.282 -17.436 -8.466 6.479 -0.059 1.142 F1 2B2 3 2B2 F2 F2 F 0 1 N N N 30.756 -18.668 -6.753 6.842 1.885 -0.002 F2 2B2 4 2B2 C13 C13 C 0 1 N N N 30.564 -16.340 -6.478 4.637 0.955 -0.001 C13 2B2 5 2B2 C12 C12 C 0 1 N N N 29.067 -16.364 -6.116 3.871 -0.369 -0.000 C12 2B2 6 2B2 N2 N2 N 0 1 N N N 28.636 -15.043 -5.570 2.431 -0.100 -0.000 N2 2B2 7 2B2 C11 C11 C 0 1 N N N 28.418 -14.011 -6.382 1.554 -1.124 0.000 C11 2B2 8 2B2 O O O 0 1 N N N 28.315 -14.182 -7.613 1.958 -2.270 0.001 O 2B2 9 2B2 C8 C8 C 0 1 Y N N 28.151 -12.648 -5.796 0.103 -0.853 0.000 C8 2B2 10 2B2 C7 C7 C 0 1 Y N N 28.291 -12.438 -4.408 -0.807 -1.914 0.001 C7 2B2 11 2B2 C6 C6 C 0 1 Y N N 28.054 -11.157 -3.869 -2.154 -1.661 0.001 C6 2B2 12 2B2 C9 C9 C 0 1 Y N N 27.747 -11.593 -6.631 -0.362 0.466 0.005 C9 2B2 13 2B2 C10 C10 C 0 1 Y N N 27.488 -10.317 -6.073 -1.710 0.716 0.006 C10 2B2 14 2B2 C5 C5 C 0 1 Y N N 27.648 -10.108 -4.692 -2.618 -0.344 0.001 C5 2B2 15 2B2 C3 C3 C 0 1 Y N N 27.371 -8.840 -4.167 -4.074 -0.072 0.001 C3 2B2 16 2B2 N1 N1 N 0 1 Y N N 27.042 -7.819 -5.001 -4.579 1.154 -0.000 N1 2B2 17 2B2 C4 C4 C 0 1 Y N N 27.394 -8.450 -2.844 -5.004 -1.050 -0.004 C4 2B2 18 2B2 S S S 0 1 Y N N 26.927 -6.820 -2.713 -6.591 -0.286 -0.002 S 2B2 19 2B2 C2 C2 C 0 1 Y N N 26.793 -6.640 -4.409 -5.862 1.260 -0.000 C2 2B2 20 2B2 C1 C1 C 0 1 N N N 26.396 -5.356 -5.082 -6.616 2.565 -0.001 C1 2B2 21 2B2 H1 H1 H 0 1 N N N 31.151 -16.384 -5.549 4.375 1.528 0.889 H1 2B2 22 2B2 H2 H2 H 0 1 N N N 30.783 -15.400 -7.006 4.374 1.527 -0.891 H2 2B2 23 2B2 H3 H3 H 0 1 N N N 28.481 -16.591 -7.019 4.134 -0.941 -0.890 H3 2B2 24 2B2 H4 H4 H 0 1 N N N 28.891 -17.143 -5.359 4.134 -0.940 0.890 H4 2B2 25 2B2 H5 H5 H 0 1 N N N 28.510 -14.932 -4.584 2.109 0.815 -0.001 H5 2B2 26 2B2 H6 H6 H 0 1 N N N 28.578 -13.254 -3.762 -0.448 -2.932 0.001 H6 2B2 27 2B2 H7 H7 H 0 1 N N N 28.188 -10.987 -2.811 -2.857 -2.481 0.001 H7 2B2 28 2B2 H8 H8 H 0 1 N N N 27.634 -11.754 -7.693 0.340 1.286 0.009 H8 2B2 29 2B2 H9 H9 H 0 1 N N N 27.168 -9.505 -6.709 -2.069 1.735 0.010 H9 2B2 30 2B2 H10 H10 H 0 1 N N N 27.668 -9.085 -2.015 -4.810 -2.112 -0.008 H10 2B2 31 2B2 H11 H11 H 0 1 N N N 26.333 -5.515 -6.169 -6.797 2.879 -1.029 H11 2B2 32 2B2 H12 H12 H 0 1 N N N 25.416 -5.031 -4.702 -7.568 2.435 0.513 H12 2B2 33 2B2 H13 H13 H 0 1 N N N 27.148 -4.582 -4.868 -6.027 3.325 0.512 H13 2B2 34 # 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 2B2 F1 C14 SING N N 1 2B2 F3 C14 SING N N 2 2B2 O C11 DOUB N N 3 2B2 C14 F2 SING N N 4 2B2 C14 C13 SING N N 5 2B2 C9 C10 DOUB Y N 6 2B2 C9 C8 SING Y N 7 2B2 C13 C12 SING N N 8 2B2 C11 C8 SING N N 9 2B2 C11 N2 SING N N 10 2B2 C12 N2 SING N N 11 2B2 C10 C5 SING Y N 12 2B2 C8 C7 DOUB Y N 13 2B2 C1 C2 SING N N 14 2B2 N1 C2 DOUB Y N 15 2B2 N1 C3 SING Y N 16 2B2 C5 C3 SING N N 17 2B2 C5 C6 DOUB Y N 18 2B2 C2 S SING Y N 19 2B2 C7 C6 SING Y N 20 2B2 C3 C4 DOUB Y N 21 2B2 C4 S SING Y N 22 2B2 C13 H1 SING N N 23 2B2 C13 H2 SING N N 24 2B2 C12 H3 SING N N 25 2B2 C12 H4 SING N N 26 2B2 N2 H5 SING N N 27 2B2 C7 H6 SING N N 28 2B2 C6 H7 SING N N 29 2B2 C9 H8 SING N N 30 2B2 C10 H9 SING N N 31 2B2 C4 H10 SING N N 32 2B2 C1 H11 SING N N 33 2B2 C1 H12 SING N N 34 2B2 C1 H13 SING N N 35 # 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 2B2 SMILES ACDLabs 12.01 "FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2" 2B2 InChI InChI 1.03 "InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)" 2B2 InChIKey InChI 1.03 SVHPYKNJXNVSQN-UHFFFAOYSA-N 2B2 SMILES_CANONICAL CACTVS 3.385 "Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" 2B2 SMILES CACTVS 3.385 "Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" 2B2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F" 2B2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(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 2B2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide" 2B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-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 2B2 "Create component" 2013-08-13 RCSB 2B2 "Initial release" 2014-06-25 RCSB #