data_44B # _chem_comp.id 44B _chem_comp.name "1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 341.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PQ9 _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 44B F35 F35 F 0 1 N N N -11.814 40.211 39.373 1.326 -0.162 4.444 F35 44B 1 44B C34 C34 C 0 1 N N N -11.525 40.339 40.673 1.261 -0.225 3.048 C34 44B 2 44B F37 F37 F 0 1 N N N -10.186 40.275 40.757 1.260 -1.563 2.641 F37 44B 3 44B F36 F36 F 0 1 N N N -11.909 41.546 41.004 2.369 0.429 2.500 F36 44B 4 44B C33 C33 C 0 1 N N N -12.225 39.328 41.615 -0.022 0.454 2.567 C33 44B 5 44B O42 O42 O 0 1 N N N -12.170 39.814 42.984 -0.079 1.785 3.085 O42 44B 6 44B C38 C38 C 0 1 N N N -13.756 39.232 41.212 -1.234 -0.337 3.060 C38 44B 7 44B F39 F39 F 0 1 N N N -13.968 38.823 39.958 -1.178 -1.639 2.553 F39 44B 8 44B F40 F40 F 0 1 N N N -14.357 38.299 41.970 -1.226 -0.380 4.458 F40 44B 9 44B F41 F41 F 0 1 N N N -14.473 40.367 41.328 -2.408 0.284 2.620 F41 44B 10 44B C26 C26 C 0 1 Y N N -11.626 37.907 41.423 -0.031 0.501 1.061 C26 44B 11 44B C27 C27 C 0 1 Y N N -11.387 37.281 40.148 0.078 -0.669 0.334 C27 44B 12 44B C28 C28 C 0 1 Y N N -10.874 35.962 40.069 0.065 -0.630 -1.046 C28 44B 13 44B C25 C25 C 0 1 Y N N -11.346 37.151 42.592 -0.144 1.716 0.409 C25 44B 14 44B C24 C24 C 0 1 Y N N -10.828 35.841 42.503 -0.153 1.762 -0.970 C24 44B 15 44B C23 C23 C 0 1 Y N N -10.578 35.240 41.253 -0.048 0.587 -1.704 C23 44B 16 44B N15 N15 N 0 1 N N N -10.064 33.845 41.225 -0.056 0.630 -3.100 N15 44B 17 44B C16 C16 C 0 1 N N N -9.061 33.540 40.160 0.054 -0.609 -3.872 C16 44B 18 44B C19 C19 C 0 1 N N N -7.723 33.672 40.822 0.020 -0.284 -5.367 C19 44B 19 44B F22 F22 F 0 1 N N N -6.801 33.065 40.063 0.126 -1.468 -6.104 F22 44B 20 44B F21 F21 F 0 1 N N N -7.645 33.095 42.024 -1.185 0.352 -5.678 F21 44B 21 44B F20 F20 F 0 1 N N N -7.487 34.968 41.040 1.089 0.559 -5.685 F20 44B 22 44B H42 H42 H 0 1 N N N -12.599 39.194 43.562 0.700 2.249 2.751 H42 44B 23 44B H27 H27 H 0 1 N N N -11.601 37.823 39.212 0.167 -1.616 0.846 H27 44B 24 44B H28 H28 H 0 1 N N N -10.705 35.496 39.084 0.146 -1.546 -1.613 H28 44B 25 44B H25 H25 H 0 1 N N N -11.534 37.589 43.587 -0.226 2.629 0.980 H25 44B 26 44B H24 H24 H 0 1 N N N -10.615 35.277 43.427 -0.241 2.711 -1.479 H24 44B 27 44B H15 H15 H 0 1 N N N -10.843 33.190 41.165 -0.135 1.482 -3.558 H15 44B 28 44B H161 1H16 H 0 0 N N N -9.173 34.168 39.245 -0.778 -1.267 -3.624 H161 44B 29 44B H162 2H16 H 0 0 N N N -9.220 32.555 39.663 0.994 -1.105 -3.629 H162 44B 30 # 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 44B F35 C34 SING N N 1 44B C34 F37 SING N N 2 44B C34 F36 SING N N 3 44B C34 C33 SING N N 4 44B C33 O42 SING N N 5 44B C33 C38 SING N N 6 44B C33 C26 SING N N 7 44B O42 H42 SING N N 8 44B C38 F39 SING N N 9 44B C38 F40 SING N N 10 44B C38 F41 SING N N 11 44B C26 C27 DOUB Y N 12 44B C26 C25 SING Y N 13 44B C27 C28 SING Y N 14 44B C27 H27 SING N N 15 44B C28 C23 DOUB Y N 16 44B C28 H28 SING N N 17 44B C25 C24 DOUB Y N 18 44B C25 H25 SING N N 19 44B C24 C23 SING Y N 20 44B C24 H24 SING N N 21 44B C23 N15 SING N N 22 44B N15 C16 SING N N 23 44B N15 H15 SING N N 24 44B C16 C19 SING N N 25 44B C16 H161 SING N N 26 44B C16 H162 SING N N 27 44B C19 F22 SING N N 28 44B C19 F21 SING N N 29 44B C19 F20 SING N N 30 # 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 44B SMILES ACDLabs 10.04 "FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F" 44B SMILES_CANONICAL CACTVS 3.341 "OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F" 44B SMILES CACTVS 3.341 "OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F" 44B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F" 44B SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F" 44B InChI InChI 1.03 "InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2" 44B InChIKey InChI 1.03 VHDRSZOHKKZOQF-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 44B "SYSTEMATIC NAME" ACDLabs 10.04 "1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol" 44B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 44B "Create component" 2003-07-18 RCSB 44B "Modify descriptor" 2011-06-04 RCSB #