data_OKY # _chem_comp.id OKY _chem_comp.name "1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 Cl F3 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-28 _chem_comp.pdbx_modified_date 2020-02-07 _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 487.923 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKY _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 6PJ3 _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 OKY C13 C1 C 0 1 Y N N -7.969 -36.422 -6.285 -4.003 1.409 -0.148 C13 OKY 1 OKY C15 C2 C 0 1 Y N N -8.045 -34.027 -6.582 -5.739 -0.253 -0.272 C15 OKY 2 OKY C17 C3 C 0 1 Y N N -9.682 -35.434 -7.730 -3.898 -0.533 1.246 C17 OKY 3 OKY C21 C4 C 0 1 N N N -6.644 -32.011 -5.674 -7.763 -0.399 -1.618 C21 OKY 4 OKY C24 C5 C 0 1 Y N N -14.644 -36.887 -2.874 4.107 -0.996 -0.233 C24 OKY 5 OKY C26 C6 C 0 1 Y N N -14.978 -37.051 -0.502 6.142 0.241 -0.484 C26 OKY 6 OKY C01 C7 C 0 1 Y N N -13.045 -38.070 -1.521 4.038 1.385 -0.560 C01 OKY 7 OKY C02 C8 C 0 1 Y N N -13.457 -37.632 -2.742 3.377 0.178 -0.367 C02 OKY 8 OKY C04 C9 C 0 1 N N N -11.658 -39.021 -3.913 1.523 -0.477 0.941 C04 OKY 9 OKY C05 C10 C 0 1 N N N -10.573 -38.767 -4.951 0.002 -0.659 0.888 C05 OKY 10 OKY C07 C11 C 0 1 N N N -12.200 -37.644 -6.322 -0.109 1.390 -0.582 C07 OKY 11 OKY C08 C12 C 0 1 N N N -13.250 -37.988 -5.272 1.417 1.491 -0.472 C08 OKY 12 OKY C12 C13 C 0 1 Y N N -9.100 -36.551 -7.167 -3.355 0.665 0.821 C12 OKY 13 OKY C14 C14 C 0 1 Y N N -7.456 -35.173 -6.009 -5.187 0.959 -0.691 C14 OKY 14 OKY C16 C15 C 0 1 Y N N -9.160 -34.161 -7.447 -5.078 -0.993 0.696 C16 OKY 15 OKY C18 C16 C 0 1 N N N -9.578 -32.775 -7.908 -5.877 -2.248 0.970 C18 OKY 16 OKY C19 C17 C 0 1 N N N -8.630 -31.805 -7.282 -7.083 -2.154 0.021 C19 OKY 17 OKY C23 C18 C 0 1 N N N -6.425 -30.467 -5.660 -9.003 -1.174 -1.983 C23 OKY 18 OKY C25 C19 C 0 1 Y N N -15.392 -36.606 -1.762 5.487 -0.961 -0.292 C25 OKY 19 OKY C27 C20 C 0 1 Y N N -13.810 -37.779 -0.384 5.418 1.413 -0.618 C27 OKY 20 OKY C29 C21 C 0 1 N N N -16.620 -35.834 -1.916 6.279 -2.235 -0.147 C29 OKY 21 OKY F30 F1 F 0 1 N N N -17.236 -36.190 -3.123 5.579 -3.129 0.671 F30 OKY 22 OKY F31 F2 F 0 1 N N N -17.459 -36.101 -0.878 6.473 -2.810 -1.407 F31 OKY 23 OKY F32 F3 F 0 1 N N N -16.312 -34.512 -1.935 7.521 -1.949 0.431 F32 OKY 24 OKY N03 N1 N 0 1 N N N -12.652 -37.933 -3.927 1.982 0.145 -0.308 N03 OKY 25 OKY N06 N2 N 0 1 N N N -11.041 -38.569 -6.345 -0.613 0.640 0.579 N06 OKY 26 OKY N20 N3 N 0 1 N N N -7.707 -32.567 -6.462 -6.915 -0.883 -0.688 N20 OKY 27 OKY O10 O1 O 0 1 N N N -10.219 -38.372 -8.947 -1.828 2.653 1.330 O10 OKY 28 OKY O11 O2 O 0 1 N N N -8.711 -39.236 -7.390 -1.718 0.624 2.785 O11 OKY 29 OKY O22 O3 O 0 1 N N N -5.960 -32.692 -5.058 -7.528 0.659 -2.161 O22 OKY 30 OKY S09 S1 S 0 1 N N N -9.765 -38.222 -7.516 -1.841 1.244 1.513 S09 OKY 31 OKY CL28 CL1 CL 0 0 N N N -13.253 -38.365 1.208 6.245 2.920 -0.859 CL28 OKY 32 OKY H1 H1 H 0 1 N N N -7.524 -37.301 -5.841 -3.582 2.348 -0.477 H1 OKY 33 OKY H2 H2 H 0 1 N N N -10.534 -35.538 -8.385 -3.390 -1.117 1.999 H2 OKY 34 OKY H3 H3 H 0 1 N N N -14.963 -36.539 -3.846 3.597 -1.935 -0.078 H3 OKY 35 OKY H4 H4 H 0 1 N N N -15.569 -36.827 0.374 7.221 0.265 -0.530 H4 OKY 36 OKY H5 H5 H 0 1 N N N -12.132 -38.640 -1.429 3.473 2.299 -0.665 H5 OKY 37 OKY H6 H6 H 0 1 N N N -12.160 -39.973 -4.140 1.784 0.162 1.784 H6 OKY 38 OKY H7 H7 H 0 1 N N N -11.198 -39.078 -2.915 2.001 -1.450 1.060 H7 OKY 39 OKY H8 H8 H 0 1 N N N -9.892 -39.631 -4.944 -0.254 -1.380 0.112 H8 OKY 40 OKY H9 H9 H 0 1 N N N -10.023 -37.864 -4.649 -0.357 -1.017 1.853 H9 OKY 41 OKY H10 H10 H 0 1 N N N -11.828 -36.629 -6.119 -0.543 2.390 -0.589 H10 OKY 42 OKY H11 H11 H 0 1 N N N -12.680 -37.667 -7.311 -0.377 0.869 -1.502 H11 OKY 43 OKY H12 H12 H 0 1 N N N -14.077 -37.265 -5.333 1.817 1.946 -1.378 H12 OKY 44 OKY H13 H13 H 0 1 N N N -13.634 -39.002 -5.459 1.679 2.103 0.391 H13 OKY 45 OKY H14 H14 H 0 1 N N N -6.603 -35.072 -5.354 -5.691 1.547 -1.444 H14 OKY 46 OKY H15 H15 H 0 1 N N N -9.519 -32.707 -9.004 -5.284 -3.134 0.744 H15 OKY 47 OKY H16 H16 H 0 1 N N N -8.078 -31.261 -8.063 -7.085 -2.996 -0.671 H16 OKY 48 OKY H17 H17 H 0 1 N N N -5.574 -30.223 -5.007 -9.560 -0.630 -2.746 H17 OKY 49 OKY H18 H18 H 0 1 N N N -6.215 -30.117 -6.682 -8.719 -2.153 -2.369 H18 OKY 50 OKY H19 H19 H 0 1 N N N -7.331 -29.972 -5.282 -9.627 -1.300 -1.098 H19 OKY 51 OKY H20 H20 H 0 1 N N N -10.607 -32.562 -7.582 -6.211 -2.267 2.008 H20 OKY 52 OKY H21 H21 H 0 1 N N N -9.184 -31.088 -6.658 -8.012 -2.130 0.591 H21 OKY 53 # # 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 OKY O10 S09 DOUB N N 1 OKY C18 C16 SING N N 2 OKY C18 C19 SING N N 3 OKY C17 C16 DOUB Y N 4 OKY C17 C12 SING Y N 5 OKY S09 O11 DOUB N N 6 OKY S09 C12 SING N N 7 OKY S09 N06 SING N N 8 OKY C16 C15 SING Y N 9 OKY C19 N20 SING N N 10 OKY C12 C13 DOUB Y N 11 OKY C15 N20 SING N N 12 OKY C15 C14 DOUB Y N 13 OKY N20 C21 SING N N 14 OKY N06 C07 SING N N 15 OKY N06 C05 SING N N 16 OKY C07 C08 SING N N 17 OKY C13 C14 SING Y N 18 OKY C21 C23 SING N N 19 OKY C21 O22 DOUB N N 20 OKY C08 N03 SING N N 21 OKY C05 C04 SING N N 22 OKY N03 C04 SING N N 23 OKY N03 C02 SING N N 24 OKY F30 C29 SING N N 25 OKY C24 C02 DOUB Y N 26 OKY C24 C25 SING Y N 27 OKY C02 C01 SING Y N 28 OKY F32 C29 SING N N 29 OKY C29 C25 SING N N 30 OKY C29 F31 SING N N 31 OKY C25 C26 DOUB Y N 32 OKY C01 C27 DOUB Y N 33 OKY C26 C27 SING Y N 34 OKY C27 CL28 SING N N 35 OKY C13 H1 SING N N 36 OKY C17 H2 SING N N 37 OKY C24 H3 SING N N 38 OKY C26 H4 SING N N 39 OKY C01 H5 SING N N 40 OKY C04 H6 SING N N 41 OKY C04 H7 SING N N 42 OKY C05 H8 SING N N 43 OKY C05 H9 SING N N 44 OKY C07 H10 SING N N 45 OKY C07 H11 SING N N 46 OKY C08 H12 SING N N 47 OKY C08 H13 SING N N 48 OKY C14 H14 SING N N 49 OKY C18 H15 SING N N 50 OKY C19 H16 SING N N 51 OKY C23 H17 SING N N 52 OKY C23 H18 SING N N 53 OKY C23 H19 SING N N 54 OKY C18 H20 SING N N 55 OKY C19 H21 SING N N 56 # # 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 OKY SMILES ACDLabs 12.01 "c2cc1N(C(C)=O)CCc1cc2S(N4CCN(c3cc(cc(c3)Cl)C(F)(F)F)CC4)(=O)=O" OKY InChI InChI 1.03 "InChI=1S/C21H21ClF3N3O3S/c1-14(29)28-5-4-15-10-19(2-3-20(15)28)32(30,31)27-8-6-26(7-9-27)18-12-16(21(23,24)25)11-17(22)13-18/h2-3,10-13H,4-9H2,1H3" OKY InChIKey InChI 1.03 PDEIRNVIXFZSSJ-UHFFFAOYSA-N OKY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F" OKY SMILES CACTVS 3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F" OKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F" OKY SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)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 OKY "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one" OKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[5-[4-[3-chloranyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKY "Create component" 2019-06-28 RCSB OKY "Other modification" 2019-06-28 RCSB OKY "Initial release" 2020-02-12 RCSB ##