data_L77 # _chem_comp.id L77 _chem_comp.name "2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H15 Cl F4 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2019-07-05 _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 498.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L77 _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 6NWS _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 L77 N1 N1 N 0 1 N N N -9.026 22.948 16.285 2.837 0.051 -0.191 N1 L77 1 L77 C1 C1 C 0 1 N N N -3.351 23.969 14.295 -2.422 2.993 -0.398 C1 L77 2 L77 O1 O1 O 0 1 N N N -9.590 24.426 14.593 4.410 1.543 -0.670 O1 L77 3 L77 N2 N2 N 0 1 N N N -4.716 24.362 13.929 -1.696 1.924 0.292 N2 L77 4 L77 C2 C2 C 0 1 N N N -3.356 23.868 15.798 -1.439 3.536 -1.448 C2 L77 5 L77 O2 O2 O 0 1 N N N -3.746 26.431 12.383 -1.191 0.515 2.254 O2 L77 6 L77 C3 C3 C 0 1 Y N N -14.192 22.915 15.511 7.192 -2.169 1.110 C3 L77 7 L77 O3 O3 O 0 1 N N N -6.388 25.794 12.203 -3.348 1.770 2.119 O3 L77 8 L77 C4 C4 C 0 1 Y N N -4.954 28.791 16.042 -2.957 -2.656 0.001 C4 L77 9 L77 C5 C5 C 0 1 Y N N -13.393 22.182 14.650 6.599 -1.290 1.997 C5 L77 10 L77 C6 C6 C 0 1 Y N N -13.629 23.875 16.334 6.792 -2.203 -0.214 C6 L77 11 L77 C10 C7 C 0 1 Y N N -5.412 23.067 17.320 1.025 2.737 -1.923 C10 L77 12 L77 C11 C8 C 0 1 Y N N -6.965 23.634 15.102 0.605 0.908 0.113 C11 L77 13 L77 C12 C9 C 0 1 Y N N -6.758 26.913 15.148 -4.414 -0.347 0.434 C12 L77 14 L77 C13 C10 C 0 1 N N N -9.957 23.632 15.390 4.126 0.442 -0.240 C13 L77 15 L77 C14 C11 C 0 1 Y N N -12.029 22.411 14.612 5.601 -0.437 1.567 C14 L77 16 L77 C15 C12 C 0 1 Y N N -12.263 24.100 16.292 5.793 -1.360 -0.659 C15 L77 17 L77 C16 C13 C 0 1 Y N N -7.583 23.163 16.255 1.821 0.942 -0.550 C16 L77 18 L77 C17 C14 C 0 1 Y N N -4.797 23.558 16.152 -0.190 2.704 -1.264 C17 L77 19 L77 C18 C15 C 0 1 Y N N -7.108 27.755 16.185 -5.021 -1.452 -0.134 C18 L77 20 L77 C19 C16 C 0 1 Y N N -5.574 23.837 15.043 -0.413 1.794 -0.241 C19 L77 21 L77 C20 C17 C 0 1 Y N N -5.505 27.007 14.559 -3.081 -0.401 0.795 C20 L77 22 L77 C21 C18 C 0 1 Y N N -11.463 23.366 15.441 5.191 -0.465 0.229 C21 L77 23 L77 C22 C19 C 0 1 N N N -8.487 27.628 16.824 -6.474 -1.393 -0.529 C22 L77 24 L77 C7 C20 C 0 1 Y N N -6.205 28.699 16.636 -4.293 -2.606 -0.350 C7 L77 25 L77 C8 C21 C 0 1 Y N N -6.792 22.865 17.373 2.032 1.861 -1.570 C8 L77 26 L77 C9 C22 C 0 1 Y N N -4.596 27.947 15.004 -2.351 -1.554 0.573 C9 L77 27 L77 F1 F1 F 0 1 N N N -11.238 21.692 13.766 5.022 0.421 2.435 F1 L77 28 L77 F2 F2 F 0 1 N N N -8.838 28.806 17.414 -6.581 -0.947 -1.850 F2 L77 29 L77 F3 F3 F 0 1 N N N -8.439 26.643 17.766 -7.039 -2.668 -0.420 F3 L77 30 L77 F4 F4 F 0 1 N N N -9.401 27.296 15.867 -7.152 -0.509 0.318 F4 L77 31 L77 S1 S1 S 0 1 N N N -5.075 25.878 13.201 -2.308 1.004 1.526 S1 L77 32 L77 CL1 CL1 CL 0 0 N N N -11.515 25.331 17.342 5.293 -1.405 -2.321 CL1 L77 33 L77 H1 H1 H 0 1 N N N -9.396 22.300 16.951 2.614 -0.851 0.089 H1 L77 34 L77 H2 H2 H 0 1 N N N -3.096 22.999 13.844 -3.312 2.593 -0.884 H2 L77 35 L77 H3 H3 H 0 1 N N N -2.629 24.729 13.962 -2.698 3.780 0.305 H3 L77 36 L77 H4 H4 H 0 1 N N N -2.690 23.060 16.136 -1.842 3.402 -2.451 H4 L77 37 L77 H5 H5 H 0 1 N N N -3.040 24.818 16.253 -1.226 4.588 -1.260 H5 L77 38 L77 H6 H6 H 0 1 N N N -15.257 22.737 15.541 7.975 -2.830 1.451 H6 L77 39 L77 H7 H7 H 0 1 N N N -4.250 29.531 16.394 -2.387 -3.558 -0.169 H7 L77 40 L77 H8 H8 H 0 1 N N N -13.834 21.433 14.009 6.917 -1.270 3.029 H8 L77 41 L77 H9 H9 H 0 1 N N N -14.252 24.446 17.006 7.263 -2.889 -0.902 H9 L77 42 L77 H10 H10 H 0 1 N N N -4.807 22.844 18.187 1.186 3.451 -2.717 H10 L77 43 L77 H11 H11 H 0 1 N N N -7.567 23.849 14.231 0.444 0.193 0.906 H11 L77 44 L77 H12 H12 H 0 1 N N N -7.464 26.177 14.793 -4.983 0.555 0.603 H12 L77 45 L77 H13 H13 H 0 1 N N N -6.471 29.362 17.446 -4.767 -3.469 -0.793 H13 L77 46 L77 H14 H14 H 0 1 N N N -7.249 22.480 18.273 2.980 1.888 -2.087 H14 L77 47 L77 H15 H15 H 0 1 N N N -3.620 28.023 14.549 -1.307 -1.592 0.848 H15 L77 48 # # 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 L77 O3 S1 DOUB N N 1 L77 O2 S1 DOUB N N 2 L77 S1 N2 SING N N 3 L77 S1 C20 SING N N 4 L77 F1 C14 SING N N 5 L77 N2 C1 SING N N 6 L77 N2 C19 SING N N 7 L77 C1 C2 SING N N 8 L77 C20 C9 DOUB Y N 9 L77 C20 C12 SING Y N 10 L77 O1 C13 DOUB N N 11 L77 C14 C5 DOUB Y N 12 L77 C14 C21 SING Y N 13 L77 C5 C3 SING Y N 14 L77 C9 C4 SING Y N 15 L77 C19 C11 DOUB Y N 16 L77 C19 C17 SING Y N 17 L77 C11 C16 SING Y N 18 L77 C12 C18 DOUB Y N 19 L77 C13 C21 SING N N 20 L77 C13 N1 SING N N 21 L77 C21 C15 DOUB Y N 22 L77 C3 C6 DOUB Y N 23 L77 C2 C17 SING N N 24 L77 F4 C22 SING N N 25 L77 C4 C7 DOUB Y N 26 L77 C17 C10 DOUB Y N 27 L77 C18 C7 SING Y N 28 L77 C18 C22 SING N N 29 L77 C16 N1 SING N N 30 L77 C16 C8 DOUB Y N 31 L77 C15 C6 SING Y N 32 L77 C15 CL1 SING N N 33 L77 C22 F2 SING N N 34 L77 C22 F3 SING N N 35 L77 C10 C8 SING Y N 36 L77 N1 H1 SING N N 37 L77 C1 H2 SING N N 38 L77 C1 H3 SING N N 39 L77 C2 H4 SING N N 40 L77 C2 H5 SING N N 41 L77 C3 H6 SING N N 42 L77 C4 H7 SING N N 43 L77 C5 H8 SING N N 44 L77 C6 H9 SING N N 45 L77 C10 H10 SING N N 46 L77 C11 H11 SING N N 47 L77 C12 H12 SING N N 48 L77 C7 H13 SING N N 49 L77 C8 H14 SING N N 50 L77 C9 H15 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 L77 SMILES ACDLabs 12.01 "N(C(=O)c1c(cccc1Cl)F)c2cc3N(CCc3cc2)S(=O)(=O)c4cc(ccc4)C(F)(F)F" L77 InChI InChI 1.03 "InChI=1S/C22H15ClF4N2O3S/c23-17-5-2-6-18(24)20(17)21(30)28-15-8-7-13-9-10-29(19(13)12-15)33(31,32)16-4-1-3-14(11-16)22(25,26)27/h1-8,11-12H,9-10H2,(H,28,30)" L77 InChIKey InChI 1.03 QZUQDSDXWBNSPD-UHFFFAOYSA-N L77 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(Cl)c1C(=O)Nc2ccc3CCN(c3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F" L77 SMILES CACTVS 3.385 "Fc1cccc(Cl)c1C(=O)Nc2ccc3CCN(c3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F" L77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)NC(=O)c4c(cccc4Cl)F)C(F)(F)F" L77 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)NC(=O)c4c(cccc4Cl)F)C(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 L77 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide" L77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-6-fluoranyl-~{N}-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]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 L77 "Create component" 2019-02-07 RCSB L77 "Initial release" 2019-07-10 RCSB ##