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 2021-03-13 _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 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" A48 InChI InChI 1.03 "InChI=1S/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 1.03 DWBQXWOHSLDMOS-UHFFFAOYSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A48 "Create component" 2007-06-06 RCSB A48 "Modify descriptor" 2011-06-04 RCSB A48 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A48 _pdbx_chem_comp_synonyms.name "(N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##