data_9JX # _chem_comp.id 9JX _chem_comp.name "(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-18 _chem_comp.pdbx_modified_date 2018-10-12 _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 466.983 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JX _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 5ZUN _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 9JX C4 C1 C 0 1 Y N N -7.419 21.776 -9.394 7.407 0.461 -1.037 C4 9JX 1 9JX C5 C2 C 0 1 Y N N -8.413 20.989 -6.378 5.247 2.262 0.159 C5 9JX 2 9JX C6 C3 C 0 1 Y N N -10.574 20.116 -5.798 2.861 2.466 0.112 C6 9JX 3 9JX C7 C4 C 0 1 Y N N -7.452 24.575 -9.381 7.603 -1.898 0.408 C7 9JX 4 9JX C8 C5 C 0 1 Y N N -10.325 21.518 -7.701 3.880 0.321 -0.259 C8 9JX 5 9JX C10 C6 C 0 1 Y N N -18.290 18.211 -15.874 -8.392 -2.082 -0.393 C10 9JX 6 9JX C13 C7 C 0 1 Y N N -11.125 20.769 -6.876 2.743 1.106 -0.143 C13 9JX 7 9JX C15 C8 C 0 1 Y N N -17.931 19.279 -13.764 -7.077 -0.040 0.003 C15 9JX 8 9JX C17 C9 C 0 1 N N N -18.228 19.895 -12.476 -6.131 1.023 0.384 C17 9JX 9 9JX C20 C10 C 0 1 N N N -17.611 20.781 -10.268 -4.319 -0.629 0.339 C20 9JX 10 9JX C21 C11 C 0 1 N N N -14.918 19.937 -10.787 -2.677 1.758 0.066 C21 9JX 11 9JX C22 C12 C 0 1 N N N -16.696 20.219 -9.205 -3.099 -0.540 -0.584 C22 9JX 12 9JX C24 C13 C 0 1 N N R -14.420 20.064 -8.408 -0.869 0.384 -0.775 C24 9JX 13 9JX C1 C14 C 0 1 Y N N -6.714 22.529 -10.333 8.543 -0.318 -1.133 C1 9JX 14 9JX C2 C15 C 0 1 Y N N -6.752 23.891 -10.321 8.641 -1.495 -0.412 C2 9JX 15 9JX C3 C16 C 0 1 Y N N -9.226 20.236 -5.539 4.110 3.039 0.262 C3 9JX 16 9JX C9 C17 C 0 1 Y N N -16.980 18.340 -15.526 -8.845 -0.956 -0.965 C9 9JX 17 9JX C11 C18 C 0 1 Y N N -8.954 21.650 -7.474 5.138 0.897 -0.102 C11 9JX 18 9JX C12 C19 C 0 1 Y N N -8.148 22.446 -8.427 6.358 0.061 -0.213 C12 9JX 19 9JX C14 C20 C 0 1 Y N N -8.142 23.825 -8.437 6.459 -1.129 0.507 C14 9JX 20 9JX C16 C21 C 0 1 N N N -13.508 20.659 -6.296 1.263 -0.743 -0.671 C16 9JX 21 9JX C18 C22 C 0 1 N N N -14.804 20.588 -7.043 -0.222 -1.020 -0.749 C18 9JX 22 9JX C19 C23 C 0 1 N N N -15.822 20.432 -11.924 -3.880 1.763 1.015 C19 9JX 23 9JX C23 C24 C 0 1 N N N -12.969 20.536 -8.573 0.211 1.241 -0.080 C23 9JX 24 9JX N25 N1 N 0 1 Y N N -16.768 18.966 -14.301 -8.135 0.119 -0.745 N25 9JX 25 9JX N26 N2 N 0 1 N N N -12.482 20.612 -7.178 1.477 0.531 -0.300 N26 9JX 26 9JX N27 N3 N 0 1 N N N -17.239 20.258 -11.594 -4.829 0.731 0.572 N27 9JX 27 9JX N28 N4 N 0 1 N N N -15.303 20.551 -9.472 -2.125 0.399 -0.012 N28 9JX 28 9JX O29 O1 O 0 1 N N N -13.353 20.780 -5.069 2.134 -1.553 -0.909 O29 9JX 29 9JX O30 O2 O 0 1 N N N -19.397 20.026 -12.127 -6.525 2.164 0.530 O30 9JX 30 9JX S31 S1 S 0 1 Y N N -19.313 18.845 -14.683 -6.964 -1.730 0.482 S31 9JX 31 9JX CL1 CL1 CL 0 0 N N N -9.028 24.661 -7.248 5.157 -1.637 1.537 CL1 9JX 32 9JX H1 H1 H 0 1 N N N -7.397 20.697 -9.421 7.334 1.382 -1.597 H1 9JX 33 9JX H2 H2 H 0 1 N N N -7.354 21.061 -6.177 6.221 2.713 0.277 H2 9JX 34 9JX H3 H3 H 0 1 N N N -11.197 19.511 -5.156 1.975 3.078 0.193 H3 9JX 35 9JX H4 H4 H 0 1 N N N -7.472 25.655 -9.367 7.683 -2.820 0.965 H4 9JX 36 9JX H5 H5 H 0 1 N N N -10.768 22.019 -8.549 3.790 -0.737 -0.461 H5 9JX 37 9JX H6 H6 H 0 1 N N N -18.633 17.761 -16.794 -8.856 -3.054 -0.468 H6 9JX 38 9JX H7 H7 H 0 1 N N N -17.528 21.878 -10.275 -5.093 -1.234 -0.134 H7 9JX 39 9JX H8 H8 H 0 1 N N N -18.648 20.493 -10.043 -4.029 -1.082 1.287 H8 9JX 40 9JX H9 H9 H 0 1 N N N -15.006 18.843 -10.710 -2.995 2.079 -0.926 H9 9JX 41 9JX H10 H10 H 0 1 N N N -13.876 20.206 -11.016 -1.914 2.440 0.442 H10 9JX 42 9JX H11 H11 H 0 1 N N N -16.983 20.637 -8.229 -2.642 -1.525 -0.679 H11 9JX 43 9JX H12 H12 H 0 1 N N N -16.805 19.125 -9.181 -3.411 -0.188 -1.567 H12 9JX 44 9JX H13 H13 H 0 1 N N N -14.435 18.964 -8.388 -1.033 0.719 -1.799 H13 9JX 45 9JX H14 H14 H 0 1 N N N -6.126 22.022 -11.084 9.357 -0.008 -1.771 H14 9JX 46 9JX H15 H15 H 0 1 N N N -6.212 24.440 -11.078 9.531 -2.101 -0.490 H15 9JX 47 9JX H16 H16 H 0 1 N N N -8.799 19.742 -4.679 4.197 4.097 0.460 H16 9JX 48 9JX H17 H17 H 0 1 N N N -16.172 17.986 -16.149 -9.740 -0.939 -1.570 H17 9JX 49 9JX H18 H18 H 0 1 N N N -15.263 21.585 -7.123 -0.553 -1.576 0.128 H18 9JX 50 9JX H19 H19 H 0 1 N N N -15.504 19.901 -6.545 -0.461 -1.567 -1.661 H19 9JX 51 9JX H20 H20 H 0 1 N N N -15.594 19.862 -12.837 -3.546 1.543 2.030 H20 9JX 52 9JX H21 H21 H 0 1 N N N -15.624 21.500 -12.100 -4.363 2.740 0.989 H21 9JX 53 9JX H22 H22 H 0 1 N N N -12.382 19.812 -9.158 0.253 2.233 -0.530 H22 9JX 54 9JX H23 H23 H 0 1 N N N -12.927 21.521 -9.060 0.003 1.319 0.987 H23 9JX 55 # 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 9JX C10 C9 DOUB Y N 1 9JX C10 S31 SING Y N 2 9JX C9 N25 SING Y N 3 9JX S31 C15 SING Y N 4 9JX N25 C15 DOUB Y N 5 9JX C15 C17 SING N N 6 9JX C17 O30 DOUB N N 7 9JX C17 N27 SING N N 8 9JX C19 N27 SING N N 9 9JX C19 C21 SING N N 10 9JX N27 C20 SING N N 11 9JX C21 N28 SING N N 12 9JX C1 C2 DOUB Y N 13 9JX C1 C4 SING Y N 14 9JX C2 C7 SING Y N 15 9JX C20 C22 SING N N 16 9JX N28 C22 SING N N 17 9JX N28 C24 SING N N 18 9JX C4 C12 DOUB Y N 19 9JX C7 C14 DOUB Y N 20 9JX C23 C24 SING N N 21 9JX C23 N26 SING N N 22 9JX C14 C12 SING Y N 23 9JX C14 CL1 SING N N 24 9JX C12 C11 SING N N 25 9JX C24 C18 SING N N 26 9JX C8 C11 DOUB Y N 27 9JX C8 C13 SING Y N 28 9JX C11 C5 SING Y N 29 9JX N26 C13 SING N N 30 9JX N26 C16 SING N N 31 9JX C18 C16 SING N N 32 9JX C13 C6 DOUB Y N 33 9JX C5 C3 DOUB Y N 34 9JX C16 O29 DOUB N N 35 9JX C6 C3 SING Y N 36 9JX C4 H1 SING N N 37 9JX C5 H2 SING N N 38 9JX C6 H3 SING N N 39 9JX C7 H4 SING N N 40 9JX C8 H5 SING N N 41 9JX C10 H6 SING N N 42 9JX C20 H7 SING N N 43 9JX C20 H8 SING N N 44 9JX C21 H9 SING N N 45 9JX C21 H10 SING N N 46 9JX C22 H11 SING N N 47 9JX C22 H12 SING N N 48 9JX C24 H13 SING N N 49 9JX C1 H14 SING N N 50 9JX C2 H15 SING N N 51 9JX C3 H16 SING N N 52 9JX C9 H17 SING N N 53 9JX C18 H18 SING N N 54 9JX C18 H19 SING N N 55 9JX C19 H20 SING N N 56 9JX C19 H21 SING N N 57 9JX C23 H22 SING N N 58 9JX C23 H23 SING N N 59 # 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 9JX SMILES ACDLabs 12.01 "c5c(c1cccc(c1)N2C(=O)CC(C2)N4CCN(C(c3nccs3)=O)CC4)c(ccc5)Cl" 9JX InChI InChI 1.03 "InChI=1S/C24H23ClN4O2S/c25-21-7-2-1-6-20(21)17-4-3-5-18(14-17)29-16-19(15-22(29)30)27-9-11-28(12-10-27)24(31)23-26-8-13-32-23/h1-8,13-14,19H,9-12,15-16H2/t19-/m1/s1" 9JX InChIKey InChI 1.03 OFKDHTKARMXLGB-LJQANCHMSA-N 9JX SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5sccn5" 9JX SMILES CACTVS 3.385 "Clc1ccccc1c2cccc(c2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5sccn5" 9JX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl" 9JX SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)N3CC(CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl" # 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 9JX "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one" 9JX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-1-[3-(2-chlorophenyl)phenyl]-4-[4-(1,3-thiazol-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JX "Create component" 2018-05-18 RCSB 9JX "Initial release" 2018-10-17 RCSB #