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 
# 
