data_OKV # _chem_comp.id OKV _chem_comp.name "1-[5-({4-[3-(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 H22 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 2019-06-27 _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 453.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKV _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 6PIB _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 OKV C13 C1 C 0 1 Y N N -7.945 -36.925 -6.376 -3.630 -1.325 0.466 C13 OKV 1 OKV C15 C2 C 0 1 Y N N -7.873 -34.539 -6.754 -5.256 0.421 0.150 C15 OKV 2 OKV C17 C3 C 0 1 Y N N -9.571 -35.872 -7.831 -3.373 0.234 -1.331 C17 OKV 3 OKV C21 C4 C 0 1 N N N -6.301 -32.582 -5.953 -7.290 0.993 1.361 C21 OKV 4 OKV C24 C5 C 0 1 Y N N -14.249 -37.545 -2.703 4.617 0.547 0.262 C24 OKV 5 OKV C26 C6 C 0 1 Y N N -14.498 -37.907 -0.346 6.560 -0.720 0.856 C26 OKV 6 OKV C28 C7 C 0 1 N N N -16.292 -36.608 -1.562 6.867 1.599 -0.033 C28 OKV 7 OKV C01 C8 C 0 1 Y N N -12.578 -38.771 -1.496 4.385 -1.686 1.122 C01 OKV 8 OKV C02 C9 C 0 1 Y N N -13.054 -38.243 -2.683 3.809 -0.519 0.637 C02 OKV 9 OKV C04 C10 C 0 1 N N N -12.987 -38.112 -5.157 1.765 -1.653 0.975 C04 OKV 10 OKV C05 C11 C 0 1 N N N -11.957 -37.871 -6.258 0.248 -1.439 1.010 C05 OKV 11 OKV C07 C12 C 0 1 N N N -10.338 -39.240 -5.074 0.519 0.206 -0.886 C07 OKV 12 OKV C08 C13 C 0 1 N N N -11.348 -39.509 -3.965 2.025 -0.073 -0.846 C08 OKV 13 OKV C12 C14 C 0 1 Y N N -9.058 -37.015 -7.222 -2.918 -0.865 -0.626 C12 OKV 14 OKV C14 C15 C 0 1 Y N N -7.351 -35.692 -6.138 -4.792 -0.693 0.854 C14 OKV 15 OKV C16 C16 C 0 1 Y N N -8.970 -34.623 -7.592 -4.531 0.878 -0.939 C16 OKV 16 OKV C18 C17 C 0 1 N N N -9.328 -33.244 -8.119 -5.241 2.080 -1.519 C18 OKV 17 OKV C19 C18 C 0 1 N N N -8.358 -32.295 -7.469 -6.467 2.280 -0.613 C19 OKV 18 OKV C23 C19 C 0 1 N N N -6.032 -31.076 -6.009 -8.483 1.904 1.499 C23 OKV 19 OKV C25 C20 C 0 1 Y N N -14.972 -37.379 -1.535 5.990 0.443 0.373 C25 OKV 20 OKV C27 C21 C 0 1 Y N N -13.301 -38.604 -0.325 5.758 -1.783 1.231 C27 OKV 21 OKV F29 F1 F 0 1 N N N -16.039 -35.304 -1.618 6.243 2.321 -1.056 F29 OKV 22 OKV F30 F2 F 0 1 N N N -16.987 -36.882 -0.461 7.076 2.436 1.068 F30 OKV 23 OKV F31 F3 F 0 1 N N N -16.997 -36.967 -2.632 8.097 1.113 -0.489 F31 OKV 24 OKV N03 N1 N 0 1 N N N -12.327 -38.405 -3.866 2.420 -0.417 0.526 N03 OKV 25 OKV N06 N2 N 0 1 N N N -10.999 -38.959 -6.336 -0.185 -0.948 -0.307 N06 OKV 26 OKV N20 N3 N 0 1 N N N -7.440 -33.108 -6.679 -6.396 1.199 0.374 N20 OKV 27 OKV O10 O1 O 0 1 N N N -8.790 -39.658 -7.447 -1.516 -3.003 -0.617 O10 OKV 28 OKV O11 O2 O 0 1 N N N -10.441 -38.642 -8.853 -1.247 -1.374 -2.493 O11 OKV 29 OKV O22 O3 O 0 1 N N N -5.596 -33.303 -5.331 -7.134 0.076 2.139 O22 OKV 30 OKV S09 S1 S 0 1 N N N -9.823 -38.628 -7.525 -1.433 -1.676 -1.117 S09 OKV 31 OKV H1 H1 H 0 1 N N N -7.549 -37.814 -5.909 -3.277 -2.186 1.015 H1 OKV 32 OKV H2 H2 H 0 1 N N N -10.428 -35.945 -8.485 -2.816 0.598 -2.181 H2 OKV 33 OKV H3 H3 H 0 1 N N N -14.617 -37.130 -3.630 4.173 1.454 -0.120 H3 OKV 34 OKV H4 H4 H 0 1 N N N -15.062 -37.775 0.566 7.634 -0.799 0.942 H4 OKV 35 OKV H5 H5 H 0 1 N N N -11.644 -39.313 -1.482 3.760 -2.517 1.414 H5 OKV 36 OKV H6 H6 H 0 1 N N N -13.611 -37.213 -5.046 2.119 -1.911 1.973 H6 OKV 37 OKV H7 H7 H 0 1 N N N -13.621 -38.966 -5.439 2.002 -2.462 0.285 H7 OKV 38 OKV H8 H8 H 0 1 N N N -11.419 -36.935 -6.046 -0.250 -2.382 1.231 H8 OKV 39 OKV H9 H9 H 0 1 N N N -12.478 -37.784 -7.223 -0.001 -0.705 1.777 H9 OKV 40 OKV H10 H10 H 0 1 N N N -9.696 -40.125 -5.196 0.297 1.101 -0.303 H10 OKV 41 OKV H11 H11 H 0 1 N N N -9.720 -38.374 -4.793 0.201 0.354 -1.918 H11 OKV 42 OKV H12 H12 H 0 1 N N N -11.882 -40.446 -4.183 2.259 -0.904 -1.511 H12 OKV 43 OKV H13 H13 H 0 1 N N N -10.815 -39.605 -3.008 2.569 0.816 -1.169 H13 OKV 44 OKV H14 H14 H 0 1 N N N -6.494 -35.619 -5.485 -5.347 -1.060 1.704 H14 OKV 45 OKV H15 H15 H 0 1 N N N -9.221 -33.212 -9.213 -4.595 2.957 -1.482 H15 OKV 46 OKV H16 H16 H 0 1 N N N -7.804 -31.735 -8.237 -6.427 3.257 -0.132 H16 OKV 47 OKV H17 H17 H 0 1 N N N -5.140 -30.840 -5.411 -8.229 2.740 2.151 H17 OKV 48 OKV H18 H18 H 0 1 N N N -5.865 -30.772 -7.053 -8.766 2.282 0.517 H18 OKV 49 OKV H19 H19 H 0 1 N N N -6.899 -30.534 -5.604 -9.316 1.348 1.929 H19 OKV 50 OKV H20 H20 H 0 1 N N N -12.932 -39.017 0.602 6.207 -2.690 1.608 H20 OKV 51 OKV H21 H21 H 0 1 N N N -10.361 -32.985 -7.844 -5.554 1.880 -2.543 H21 OKV 52 OKV H22 H22 H 0 1 N N N -8.896 -31.590 -6.818 -7.385 2.180 -1.192 H22 OKV 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 OKV O11 S09 DOUB N N 1 OKV C18 C16 SING N N 2 OKV C18 C19 SING N N 3 OKV C17 C16 DOUB Y N 4 OKV C17 C12 SING Y N 5 OKV C16 C15 SING Y N 6 OKV S09 O10 DOUB N N 7 OKV S09 C12 SING N N 8 OKV S09 N06 SING N N 9 OKV C19 N20 SING N N 10 OKV C12 C13 DOUB Y N 11 OKV C15 N20 SING N N 12 OKV C15 C14 DOUB Y N 13 OKV N20 C21 SING N N 14 OKV C13 C14 SING Y N 15 OKV N06 C05 SING N N 16 OKV N06 C07 SING N N 17 OKV C05 C04 SING N N 18 OKV C23 C21 SING N N 19 OKV C21 O22 DOUB N N 20 OKV C04 N03 SING N N 21 OKV C07 C08 SING N N 22 OKV C08 N03 SING N N 23 OKV N03 C02 SING N N 24 OKV C24 C02 DOUB Y N 25 OKV C24 C25 SING Y N 26 OKV C02 C01 SING Y N 27 OKV F31 C28 SING N N 28 OKV F29 C28 SING N N 29 OKV C28 C25 SING N N 30 OKV C28 F30 SING N N 31 OKV C25 C26 DOUB Y N 32 OKV C01 C27 DOUB Y N 33 OKV C26 C27 SING Y N 34 OKV C13 H1 SING N N 35 OKV C17 H2 SING N N 36 OKV C24 H3 SING N N 37 OKV C26 H4 SING N N 38 OKV C01 H5 SING N N 39 OKV C04 H6 SING N N 40 OKV C04 H7 SING N N 41 OKV C05 H8 SING N N 42 OKV C05 H9 SING N N 43 OKV C07 H10 SING N N 44 OKV C07 H11 SING N N 45 OKV C08 H12 SING N N 46 OKV C08 H13 SING N N 47 OKV C14 H14 SING N N 48 OKV C18 H15 SING N N 49 OKV C19 H16 SING N N 50 OKV C23 H17 SING N N 51 OKV C23 H18 SING N N 52 OKV C23 H19 SING N N 53 OKV C27 H20 SING N N 54 OKV C18 H21 SING N N 55 OKV C19 H22 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 OKV SMILES ACDLabs 12.01 "c2cc1N(C(=O)C)CCc1cc2S(N4CCN(c3cc(ccc3)C(F)(F)F)CC4)(=O)=O" OKV InChI InChI 1.03 "InChI=1S/C21H22F3N3O3S/c1-15(28)27-8-7-16-13-19(5-6-20(16)27)31(29,30)26-11-9-25(10-12-26)18-4-2-3-17(14-18)21(22,23)24/h2-6,13-14H,7-12H2,1H3" OKV InChIKey InChI 1.03 JRTCXCIMCOKGMN-UHFFFAOYSA-N OKV SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F" OKV SMILES CACTVS 3.385 "CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F" OKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F" OKV SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)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 OKV "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one" OKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[5-[4-[3-(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 OKV "Create component" 2019-06-27 RCSB OKV "Other modification" 2019-06-28 RCSB OKV "Initial release" 2020-02-12 RCSB ##