data_S73 # _chem_comp.id S73 _chem_comp.name "(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-09-28 _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 411.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S73 _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 6MFE _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 S73 N N1 N 1 1 N N N 113.367 8.847 11.593 -6.852 -1.236 -1.357 N S73 1 S73 C C1 C 0 1 N N N 114.518 6.855 13.300 -7.611 -0.521 1.321 C S73 2 S73 O O1 O 0 1 N N N 115.046 6.093 14.356 -7.739 -0.058 2.667 O S73 3 S73 C1 C2 C 0 1 Y N N 113.144 7.413 13.641 -6.235 -0.190 0.805 C1 S73 4 S73 C10 C3 C 0 1 N N N 107.157 9.752 14.262 -0.694 0.395 1.103 C10 S73 5 S73 C11 C4 C 0 1 N N N 106.673 7.905 17.322 1.816 1.489 -1.374 C11 S73 6 S73 C12 C5 C 0 1 Y N N 107.746 7.851 18.352 3.203 1.138 -0.902 C12 S73 7 S73 C13 C6 C 0 1 Y N N 108.830 7.066 18.018 4.086 2.141 -0.547 C13 S73 8 S73 C14 C7 C 0 1 Y N N 109.869 7.006 18.904 5.358 1.822 -0.113 C14 S73 9 S73 C15 C8 C 0 1 Y N N 109.813 7.680 20.116 5.749 0.493 -0.033 C15 S73 10 S73 C16 C9 C 0 1 N N N 111.625 8.216 21.808 7.334 -1.212 0.450 C16 S73 11 S73 C17 C10 C 0 1 Y N N 108.701 8.443 20.485 4.861 -0.512 -0.390 C17 S73 12 S73 C18 C11 C 0 1 Y N N 107.664 8.529 19.570 3.589 -0.187 -0.818 C18 S73 13 S73 C2 C12 C 0 1 Y N N 112.622 8.420 12.705 -5.880 -0.539 -0.486 C2 S73 14 S73 C3 C13 C 0 1 Y N N 111.407 8.997 12.926 -4.620 -0.237 -0.962 C3 S73 15 S73 C4 C14 C 0 1 Y N N 112.353 7.072 14.736 -5.332 0.466 1.620 C4 S73 16 S73 C5 C15 C 0 1 Y N N 111.096 7.690 14.916 -4.070 0.772 1.149 C5 S73 17 S73 C6 C16 C 0 1 Y N N 110.649 8.667 14.015 -3.708 0.418 -0.144 C6 S73 18 S73 C7 C17 C 0 1 N N S 108.526 9.959 14.896 -1.472 1.416 0.241 C7 S73 19 S73 C8 C18 C 0 1 N N N 108.381 9.443 16.318 -0.401 2.124 -0.609 C8 S73 20 S73 C9 C19 C 0 1 N N N 106.546 8.688 15.143 0.617 0.193 0.302 C9 S73 21 S73 F F1 F 0 1 N N N 110.845 9.105 22.375 7.219 -1.772 -0.827 F S73 22 S73 F1 F2 F 0 1 N N N 112.118 7.390 22.700 6.462 -1.866 1.326 F1 S73 23 S73 F2 F3 F 0 1 N N N 112.660 8.761 21.238 8.649 -1.357 0.906 F2 S73 24 S73 N1 N2 N 0 1 N N N 109.446 9.303 13.983 -2.432 0.725 -0.623 N1 S73 25 S73 N2 N3 N 0 1 N N N 106.963 9.055 16.473 0.907 1.552 -0.222 N2 S73 26 S73 O1 O2 O -1 1 N N N 113.957 8.077 10.770 -6.541 -1.544 -2.493 O1 S73 27 S73 O2 O3 O 0 1 N N N 113.438 10.083 11.449 -7.963 -1.508 -0.936 O2 S73 28 S73 O3 O4 O 0 1 N N N 110.942 7.429 20.859 7.000 0.176 0.393 O3 S73 29 S73 H1 H1 H 0 1 N N N 114.432 6.217 12.408 -7.760 -1.601 1.293 H1 S73 30 S73 H2 H2 H 0 1 N N N 115.200 7.692 13.088 -8.361 -0.035 0.697 H2 S73 31 S73 H3 H3 H 0 1 N N N 115.902 5.761 14.111 -8.602 -0.238 3.065 H3 S73 32 S73 H4 H4 H 0 1 N N N 106.563 10.678 14.287 -0.484 0.804 2.091 H4 S73 33 S73 H5 H5 H 0 1 N N N 107.249 9.403 13.223 -1.246 -0.542 1.182 H5 S73 34 S73 H6 H6 H 0 1 N N N 105.692 8.027 17.803 1.837 2.458 -1.874 H6 S73 35 S73 H7 H7 H 0 1 N N N 106.675 6.982 16.724 1.466 0.728 -2.072 H7 S73 36 S73 H8 H8 H 0 1 N N N 108.857 6.517 17.088 3.781 3.175 -0.609 H8 S73 37 S73 H9 H9 H 0 1 N N N 110.746 6.426 18.657 6.048 2.605 0.164 H9 S73 38 S73 H10 H10 H 0 1 N N N 108.652 8.943 21.441 5.164 -1.547 -0.329 H10 S73 39 S73 H11 H11 H 0 1 N N N 106.791 9.122 19.799 2.896 -0.969 -1.092 H11 S73 40 S73 H12 H12 H 0 1 N N N 111.035 9.731 12.226 -4.343 -0.510 -1.970 H12 S73 41 S73 H13 H13 H 0 1 N N N 112.701 6.336 15.446 -5.614 0.741 2.626 H13 S73 42 S73 H14 H14 H 0 1 N N N 110.475 7.408 15.753 -3.365 1.285 1.787 H14 S73 43 S73 H15 H15 H 0 1 N N N 108.742 11.037 14.930 -1.985 2.135 0.879 H15 S73 44 S73 H16 H16 H 0 1 N N N 109.034 8.572 16.476 -0.587 1.942 -1.667 H16 S73 45 S73 H17 H17 H 0 1 N N N 108.641 10.232 17.039 -0.413 3.194 -0.405 H17 S73 46 S73 H18 H18 H 0 1 N N N 105.449 8.695 15.061 1.419 -0.147 0.957 H18 S73 47 S73 H19 H19 H 0 1 N N N 106.927 7.692 14.875 0.463 -0.510 -0.517 H19 S73 48 S73 H20 H20 H 0 1 N N N 109.618 10.027 13.315 -2.182 0.481 -1.528 H20 S73 49 # 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 S73 O1 N SING N N 1 S73 O2 N DOUB N N 2 S73 N C2 SING N N 3 S73 C2 C3 DOUB Y N 4 S73 C2 C1 SING Y N 5 S73 C3 C6 SING Y N 6 S73 C C1 SING N N 7 S73 C O SING N N 8 S73 C1 C4 DOUB Y N 9 S73 N1 C6 SING N N 10 S73 N1 C7 SING N N 11 S73 C6 C5 DOUB Y N 12 S73 C10 C7 SING N N 13 S73 C10 C9 SING N N 14 S73 C4 C5 SING Y N 15 S73 C7 C8 SING N N 16 S73 C9 N2 SING N N 17 S73 C8 N2 SING N N 18 S73 N2 C11 SING N N 19 S73 C11 C12 SING N N 20 S73 C13 C12 DOUB Y N 21 S73 C13 C14 SING Y N 22 S73 C12 C18 SING Y N 23 S73 C14 C15 DOUB Y N 24 S73 C18 C17 DOUB Y N 25 S73 C15 C17 SING Y N 26 S73 C15 O3 SING N N 27 S73 O3 C16 SING N N 28 S73 F2 C16 SING N N 29 S73 C16 F SING N N 30 S73 C16 F1 SING N N 31 S73 C H1 SING N N 32 S73 C H2 SING N N 33 S73 O H3 SING N N 34 S73 C10 H4 SING N N 35 S73 C10 H5 SING N N 36 S73 C11 H6 SING N N 37 S73 C11 H7 SING N N 38 S73 C13 H8 SING N N 39 S73 C14 H9 SING N N 40 S73 C17 H10 SING N N 41 S73 C18 H11 SING N N 42 S73 C3 H12 SING N N 43 S73 C4 H13 SING N N 44 S73 C5 H14 SING N N 45 S73 C7 H15 SING N N 46 S73 C8 H16 SING N N 47 S73 C8 H17 SING N N 48 S73 C9 H18 SING N N 49 S73 C9 H19 SING N N 50 S73 N1 H20 SING N N 51 # 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 S73 SMILES ACDLabs 12.01 "[N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O" S73 InChI InChI 1.03 "InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1" S73 InChIKey InChI 1.03 BFPNKWNLPSACDB-INIZCTEOSA-N S73 SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O" S73 SMILES CACTVS 3.385 "OCc1ccc(N[CH]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O" S73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(F)(F)F" S73 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(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 S73 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol" S73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-nitro-4-[[(3~{S})-1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S73 "Create component" 2018-09-11 RCSB S73 "Initial release" 2018-10-03 RCSB #