data_A48
# 
_chem_comp.id                                    A48 
_chem_comp.name                                  4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 B F3 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        439.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A48 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
A48 CAD  CAD  C 0 1 N N N 25.302 -3.448 10.508 1.527  -1.147 2.469  CAD  A48 1  
A48 CAE  CAE  C 0 1 Y N N 25.510 -4.976 10.545 1.322  -2.126 1.342  CAE  A48 2  
A48 CAA  CAA  C 0 1 Y N N 26.057 -5.511 11.723 1.983  -3.337 1.350  CAA  A48 3  
A48 CAB  CAB  C 0 1 Y N N 26.266 -6.871 11.849 1.796  -4.237 0.315  CAB  A48 4  
A48 CAC  CAC  C 0 1 N N N 26.855 -7.499 13.094 2.521  -5.558 0.329  CAC  A48 5  
A48 CAF  CAF  C 0 1 Y N N 25.938 -7.698 10.811 0.945  -3.928 -0.731 CAF  A48 6  
A48 CAI  CAI  C 0 1 Y N N 25.394 -7.181 9.643  0.279  -2.720 -0.748 CAI  A48 7  
A48 CAJ  CAJ  C 0 1 N N N 25.090 -8.196 8.547  -0.646 -2.384 -1.889 CAJ  A48 8  
A48 CAH  CAH  C 0 1 Y N N 25.142 -5.812 9.466  0.460  -1.813 0.293  CAH  A48 9  
A48 B    B    B 0 1 N N N 24.607 -5.358 8.222  -0.299 -0.439 0.282  B    A48 10 
A48 N    N    N 0 1 N N N 23.479 -6.045 7.732  0.425  0.828  0.671  N    A48 11 
A48 CAW  CAW  C 0 1 N N N 23.009 -7.127 8.731  -0.141 1.711  1.693  CAW  A48 12 
A48 CBD  CBD  C 0 1 N N N 22.281 -8.417 8.411  -0.776 2.930  1.020  CBD  A48 13 
A48 FBF  FBF  F 0 1 N N N 22.680 -8.962 7.264  -1.877 2.522  0.260  FBF  A48 14 
A48 FBE  FBE  F 0 1 N N N 22.571 -9.147 9.479  -1.195 3.838  1.998  FBE  A48 15 
A48 FBC  FBC  F 0 1 N N N 20.975 -8.269 8.418  0.165  3.544  0.186  FBC  A48 16 
A48 CAP  CAP  C 0 1 Y N N 22.909 -5.621 6.524  1.638  1.158  0.055  CAP  A48 17 
A48 CAQ  CAQ  C 0 1 Y N N 23.741 -5.210 5.474  2.390  2.224  0.530  CAQ  A48 18 
A48 CAR  CAR  C 0 1 Y N N 23.241 -4.736 4.253  3.587  2.549  -0.078 CAR  A48 19 
A48 CAZ  CAZ  C 0 1 Y N N 21.867 -4.656 4.051  4.037  1.810  -1.163 CAZ  A48 20 
A48 OBA  OBA  O 0 1 N N N 21.375 -4.190 2.859  5.215  2.131  -1.761 OBA  A48 21 
A48 CAY  CAY  C 0 1 Y N N 21.016 -5.054 5.090  3.286  0.745  -1.637 CAY  A48 22 
A48 CAX  CAX  C 0 1 Y N N 21.531 -5.528 6.318  2.092  0.415  -1.027 CAX  A48 23 
A48 CAM  CAM  C 0 1 Y N N 25.270 -4.241 7.645  -1.812 -0.382 -0.134 CAM  A48 24 
A48 CAL  CAL  C 0 1 Y N N 26.648 -4.244 7.363  -2.212 0.411  -1.207 CAL  A48 25 
A48 CAG  CAG  C 0 1 N N N 27.489 -5.514 7.539  -1.193 1.215  -1.973 CAG  A48 26 
A48 CAK  CAK  C 0 1 Y N N 27.286 -3.098 6.878  -3.543 0.458  -1.569 CAK  A48 27 
A48 CAT  CAT  C 0 1 Y N N 26.576 -1.916 6.699  -4.479 -0.280 -0.867 CAT  A48 28 
A48 CAS  CAS  C 0 1 N N N 27.268 -0.673 6.168  -5.932 -0.225 -1.266 CAS  A48 29 
A48 CAU  CAU  C 0 1 Y N N 25.229 -1.876 6.993  -4.087 -1.069 0.200  CAU  A48 30 
A48 CAV  CAV  C 0 1 Y N N 24.588 -3.015 7.474  -2.758 -1.128 0.566  CAV  A48 31 
A48 CBB  CBB  C 0 1 N N N 23.098 -2.861 7.791  -2.331 -1.992 1.724  CBB  A48 32 
A48 HAD1 1HAD H 0 0 N N N 25.252 -3.059 11.536 0.735  -1.273 3.208  HAD1 A48 33 
A48 HAD2 2HAD H 0 0 N N N 26.143 -2.976 9.978  2.494  -1.329 2.937  HAD2 A48 34 
A48 HAD3 3HAD H 0 0 N N N 24.362 -3.219 9.984  1.499  -0.131 2.076  HAD3 A48 35 
A48 HAA  HAA  H 0 1 N N N 26.317 -4.853 12.539 2.648  -3.583 2.164  HAA  A48 36 
A48 HAC1 1HAC H 0 0 N N N 26.998 -8.577 12.929 1.912  -6.302 0.844  HAC1 A48 37 
A48 HAC2 2HAC H 0 0 N N N 27.825 -7.031 13.317 2.703  -5.884 -0.695 HAC2 A48 38 
A48 HAC3 3HAC H 0 0 N N N 26.170 -7.346 13.941 3.472  -5.446 0.849  HAC3 A48 39 
A48 HAF  HAF  H 0 1 N N N 26.103 -8.762 10.900 0.803  -4.634 -1.536 HAF  A48 40 
A48 HAJ1 1HAJ H 0 0 N N N 25.017 -7.680 7.578  -1.670 -2.636 -1.612 HAJ1 A48 41 
A48 HAJ2 2HAJ H 0 0 N N N 25.897 -8.942 8.504  -0.581 -1.319 -2.109 HAJ2 A48 42 
A48 HAJ3 3HAJ H 0 0 N N N 24.137 -8.699 8.767  -0.358 -2.956 -2.771 HAJ3 A48 43 
A48 HAW1 1HAW H 0 0 N N N 23.938 -7.461 9.216  -0.901 1.172  2.259  HAW1 A48 44 
A48 HAW2 2HAW H 0 0 N N N 22.201 -6.577 9.235  0.649  2.039  2.368  HAW2 A48 45 
A48 HAQ  HAQ  H 0 1 N N N 24.811 -5.260 5.611  2.040  2.799  1.374  HAQ  A48 46 
A48 HAR  HAR  H 0 1 N N N 23.921 -4.434 3.471  4.172  3.378  0.290  HAR  A48 47 
A48 HOBA HOBA H 0 0 N N N 20.433 -4.082 2.925  5.983  1.678  -1.385 HOBA A48 48 
A48 HAY  HAY  H 0 1 N N N 19.947 -4.998 4.950  3.637  0.171  -2.482 HAY  A48 49 
A48 HAX  HAX  H 0 1 N N N 20.852 -5.821 7.105  1.509  -0.417 -1.394 HAX  A48 50 
A48 HAG1 1HAG H 0 0 N N N 27.690 -5.960 6.554  -0.847 0.640  -2.831 HAG1 A48 51 
A48 HAG2 2HAG H 0 0 N N N 28.441 -5.258 8.027  -1.648 2.144  -2.317 HAG2 A48 52 
A48 HAG3 3HAG H 0 0 N N N 26.939 -6.234 8.162  -0.348 1.443  -1.323 HAG3 A48 53 
A48 HAK  HAK  H 0 1 N N N 28.339 -3.131 6.640  -3.854 1.072  -2.401 HAK  A48 54 
A48 HAS1 1HAS H 0 0 N N N 27.435 0.035  6.993  -6.136 -1.004 -2.001 HAS1 A48 55 
A48 HAS2 2HAS H 0 0 N N N 28.235 -0.953 5.724  -6.556 -0.382 -0.386 HAS2 A48 56 
A48 HAS3 3HAS H 0 0 N N N 26.635 -0.200 5.402  -6.153 0.750  -1.699 HAS3 A48 57 
A48 HAU  HAU  H 0 1 N N N 24.672 -0.962 6.850  -4.822 -1.644 0.744  HAU  A48 58 
A48 HBB1 1HBB H 0 0 N N N 22.956 -2.824 8.881  -2.448 -1.437 2.654  HBB1 A48 59 
A48 HBB2 2HBB H 0 0 N N N 22.722 -1.930 7.341  -2.949 -2.889 1.755  HBB2 A48 60 
A48 HBB3 3HBB H 0 0 N N N 22.545 -3.718 7.379  -1.286 -2.276 1.599  HBB3 A48 61 
# 
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 
A48 CAD CAE  SING N N 1  
A48 CAD HAD1 SING N N 2  
A48 CAD HAD2 SING N N 3  
A48 CAD HAD3 SING N N 4  
A48 CAE CAH  SING Y N 5  
A48 CAE CAA  DOUB Y N 6  
A48 CAA CAB  SING Y N 7  
A48 CAA HAA  SING N N 8  
A48 CAB CAF  DOUB Y N 9  
A48 CAB CAC  SING N N 10 
A48 CAC HAC1 SING N N 11 
A48 CAC HAC2 SING N N 12 
A48 CAC HAC3 SING N N 13 
A48 CAF CAI  SING Y N 14 
A48 CAF HAF  SING N N 15 
A48 CAI CAJ  SING N N 16 
A48 CAI CAH  DOUB Y N 17 
A48 CAJ HAJ1 SING N N 18 
A48 CAJ HAJ2 SING N N 19 
A48 CAJ HAJ3 SING N N 20 
A48 CAH B    SING N N 21 
A48 B   CAM  SING N N 22 
A48 B   N    SING N N 23 
A48 N   CAP  SING N N 24 
A48 N   CAW  SING N N 25 
A48 CAW CBD  SING N N 26 
A48 CAW HAW1 SING N N 27 
A48 CAW HAW2 SING N N 28 
A48 CBD FBF  SING N N 29 
A48 CBD FBC  SING N N 30 
A48 CBD FBE  SING N N 31 
A48 CAP CAQ  DOUB Y N 32 
A48 CAP CAX  SING Y N 33 
A48 CAQ CAR  SING Y N 34 
A48 CAQ HAQ  SING N N 35 
A48 CAR CAZ  DOUB Y N 36 
A48 CAR HAR  SING N N 37 
A48 CAZ OBA  SING N N 38 
A48 CAZ CAY  SING Y N 39 
A48 OBA HOBA SING N N 40 
A48 CAY CAX  DOUB Y N 41 
A48 CAY HAY  SING N N 42 
A48 CAX HAX  SING N N 43 
A48 CAM CAL  DOUB Y N 44 
A48 CAM CAV  SING Y N 45 
A48 CAL CAK  SING Y N 46 
A48 CAL CAG  SING N N 47 
A48 CAG HAG1 SING N N 48 
A48 CAG HAG2 SING N N 49 
A48 CAG HAG3 SING N N 50 
A48 CAK CAT  DOUB Y N 51 
A48 CAK HAK  SING N N 52 
A48 CAT CAS  SING N N 53 
A48 CAT CAU  SING Y N 54 
A48 CAS HAS1 SING N N 55 
A48 CAS HAS2 SING N N 56 
A48 CAS HAS3 SING N N 57 
A48 CAU CAV  DOUB Y N 58 
A48 CAU HAU  SING N N 59 
A48 CAV CBB  SING N N 60 
A48 CBB HBB1 SING N N 61 
A48 CBB HBB2 SING N N 62 
A48 CBB HBB3 SING N N 63 
# 
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 
A48 SMILES           ACDLabs              10.04 FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C                                                                                  
A48 InChI            InChI                1.02b InChI=1/C26H29BF3NO/c1-16-11-18(3)24(19(4)12-16)27(25-20(5)13-17(2)14-21(25)6)31(15-26(28,29)30)22-7-9-23(32)10-8-22/h7-14,32H,15H2,1-6H3 
A48 InChIKey         InChI                1.02b DWBQXWOHSLDMOS-UHFFFAOYAN                                                                                                                 
A48 SMILES_CANONICAL CACTVS               3.341 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1                                                                                
A48 SMILES           CACTVS               3.341 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1                                                                                
A48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O                                                                                
A48 SMILES           "OpenEye OEToolkits" 1.5.0 B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O                                                                                
# 
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 
A48 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[bis(2,4,6-trimethylphenyl)boranyl](2,2,2-trifluoroethyl)amino}phenol 
A48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[bis(2,4,6-trimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol  
# 
