data_6SK # _chem_comp.id 6SK _chem_comp.name "(3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2019-12-07 _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 418.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SK _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 5LAV _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 6SK C2 C1 C 0 1 Y N N -2.064 11.304 -2.928 4.054 1.101 0.230 C2 6SK 1 6SK C3 C2 C 0 1 Y N N -1.457 10.219 -2.319 3.923 2.469 0.068 C3 6SK 2 6SK C4 C3 C 0 1 Y N N -2.161 9.478 -1.379 2.801 2.987 -0.550 C4 6SK 3 6SK C5 C4 C 0 1 Y N N -3.473 9.811 -1.057 1.809 2.139 -1.006 C5 6SK 4 6SK C6 C5 C 0 1 Y N N -4.091 10.905 -1.675 1.939 0.773 -0.844 C6 6SK 5 6SK C7 C6 C 0 1 Y N N -3.372 11.632 -2.614 3.061 0.253 -0.227 C7 6SK 6 6SK C8 C7 C 0 1 N N S -5.520 11.355 -1.406 0.856 -0.151 -1.341 C8 6SK 7 6SK C15 C8 C 0 1 N N N -7.816 12.903 1.086 -1.094 -2.345 0.904 C15 6SK 8 6SK C16 C9 C 0 1 N N N -9.067 13.706 0.701 -1.978 -3.561 0.622 C16 6SK 9 6SK C17 C10 C 0 1 N N N -10.187 12.798 0.181 -3.005 -3.206 -0.455 C17 6SK 10 6SK C18 C11 C 0 1 N N N -9.580 14.411 1.949 -1.109 -4.722 0.135 C18 6SK 11 6SK C19 C12 C 0 1 N N N -8.718 14.783 -0.330 -2.705 -3.972 1.904 C19 6SK 12 6SK C21 C13 C 0 1 Y N N -5.074 13.612 -0.360 -1.367 0.491 -0.370 C21 6SK 13 6SK C23 C14 C 0 1 Y N N -4.462 15.793 -1.185 -3.308 1.619 -1.195 C23 6SK 14 6SK C24 C15 C 0 1 Y N N -3.571 15.975 -0.133 -3.382 2.347 -0.021 C24 6SK 15 6SK C27 C16 C 0 1 Y N N -4.180 13.787 0.692 -1.432 1.218 0.815 C27 6SK 16 6SK CL1 CL1 CL 0 0 N N N -1.230 12.242 -4.107 5.466 0.449 1.000 CL1 6SK 17 6SK C10 C17 C 0 1 N N S -6.519 10.195 -1.144 1.444 -1.542 -1.667 C10 6SK 18 6SK N12 N1 N 0 1 N N N -6.982 9.593 -2.399 1.164 -1.900 -3.064 N12 6SK 19 6SK C13 C18 C 0 1 N N N -7.682 10.905 -0.428 0.724 -2.516 -0.709 C13 6SK 20 6SK N14 N2 N 0 1 N N N -7.192 12.286 -0.108 -0.550 -1.831 -0.360 N14 6SK 21 6SK C20 C19 C 0 1 N N S -5.700 12.248 -0.165 -0.174 -0.411 -0.235 C20 6SK 22 6SK C22 C20 C 0 1 Y N N -5.216 14.624 -1.294 -2.297 0.690 -1.366 C22 6SK 23 6SK CL2 CL2 CL 0 0 N N N -2.616 17.422 0.037 -4.651 3.512 0.195 CL25 6SK 24 6SK C26 C21 C 0 1 Y N N -3.434 14.968 0.806 -2.452 2.151 0.980 C26 6SK 25 6SK N28 N3 N 0 1 N N N -4.190 12.671 1.513 -0.391 0.844 1.668 N28 6SK 26 6SK C29 C22 C 0 1 N N N -5.044 11.723 1.094 0.393 -0.108 1.125 C29 6SK 27 6SK O30 O1 O 0 1 N N N -5.221 10.661 1.649 1.366 -0.623 1.635 O30 6SK 28 6SK H1 H1 H 0 1 N N N -0.442 9.951 -2.573 4.698 3.132 0.425 H1 6SK 29 6SK H2 H2 H 0 1 N N N -1.687 8.637 -0.894 2.699 4.055 -0.676 H2 6SK 30 6SK H3 H3 H 0 1 N N N -4.015 9.225 -0.330 0.932 2.545 -1.488 H3 6SK 31 6SK H4 H4 H 0 1 N N N -3.842 12.469 -3.109 3.163 -0.815 -0.101 H4 6SK 32 6SK H5 H5 H 0 1 N N N -5.876 11.915 -2.283 0.372 0.272 -2.221 H5 6SK 33 6SK H6 H6 H 0 1 N N N -8.101 12.110 1.793 -1.688 -1.568 1.387 H6 6SK 34 6SK H7 H7 H 0 1 N N N -7.089 13.576 1.564 -0.275 -2.636 1.561 H7 6SK 35 6SK H8 H8 H 0 1 N N N -10.421 12.034 0.937 -2.487 -2.914 -1.368 H8 6SK 36 6SK H9 H9 H 0 1 N N N -11.085 13.401 -0.020 -3.635 -4.073 -0.656 H9 6SK 37 6SK H10 H10 H 0 1 N N N -9.860 12.308 -0.748 -3.625 -2.379 -0.108 H10 6SK 38 6SK H11 H11 H 0 1 N N N -9.841 13.663 2.712 -0.197 -4.768 0.731 H11 6SK 39 6SK H12 H12 H 0 1 N N N -8.798 15.078 2.341 -1.659 -5.657 0.239 H12 6SK 40 6SK H13 H13 H 0 1 N N N -10.472 15.002 1.695 -0.850 -4.567 -0.913 H13 6SK 41 6SK H14 H14 H 0 1 N N N -7.914 15.422 0.064 -3.325 -3.145 2.251 H14 6SK 42 6SK H15 H15 H 0 1 N N N -8.383 14.304 -1.262 -3.335 -4.839 1.703 H15 6SK 43 6SK H16 H16 H 0 1 N N N -9.607 15.398 -0.533 -1.974 -4.225 2.671 H16 6SK 44 6SK H17 H17 H 0 1 N N N -4.572 16.568 -1.929 -4.038 1.774 -1.976 H17 6SK 45 6SK H18 H18 H 0 1 N N N -6.063 9.444 -0.482 2.518 -1.552 -1.480 H18 6SK 46 6SK H19 H19 H 0 1 N N N -7.622 8.851 -2.197 1.544 -2.807 -3.288 H19 6SK 47 6SK H20 H20 H 0 1 N N N -7.441 10.288 -2.953 0.174 -1.865 -3.255 H20 6SK 48 6SK H22 H22 H 0 1 N N N -8.562 10.955 -1.086 0.521 -3.462 -1.212 H22 6SK 49 6SK H23 H23 H 0 1 N N N -7.945 10.370 0.496 1.324 -2.682 0.186 H23 6SK 50 6SK H25 H25 H 0 1 N N N -5.913 14.508 -2.110 -2.237 0.120 -2.282 H25 6SK 51 6SK H26 H26 H 0 1 N N N -2.749 15.093 1.631 -2.516 2.723 1.894 H26 6SK 52 6SK H27 H27 H 0 1 N N N -3.622 12.581 2.331 -0.248 1.226 2.548 H27 6SK 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 6SK CL1 C2 SING N N 1 6SK C2 C7 DOUB Y N 2 6SK C2 C3 SING Y N 3 6SK C7 C6 SING Y N 4 6SK N12 C10 SING N N 5 6SK C3 C4 DOUB Y N 6 6SK C6 C8 SING N N 7 6SK C6 C5 DOUB Y N 8 6SK C8 C10 SING N N 9 6SK C8 C20 SING N N 10 6SK C4 C5 SING Y N 11 6SK C22 C23 DOUB Y N 12 6SK C22 C21 SING Y N 13 6SK C23 C24 SING Y N 14 6SK C10 C13 SING N N 15 6SK C13 N14 SING N N 16 6SK C21 C20 SING N N 17 6SK C21 C27 DOUB Y N 18 6SK C19 C16 SING N N 19 6SK C20 N14 SING N N 20 6SK C20 C29 SING N N 21 6SK C24 CL2 SING N N 22 6SK C24 C26 DOUB Y N 23 6SK N14 C15 SING N N 24 6SK C17 C16 SING N N 25 6SK C27 C26 SING Y N 26 6SK C27 N28 SING N N 27 6SK C16 C15 SING N N 28 6SK C16 C18 SING N N 29 6SK C29 N28 SING N N 30 6SK C29 O30 DOUB N N 31 6SK C3 H1 SING N N 32 6SK C4 H2 SING N N 33 6SK C5 H3 SING N N 34 6SK C7 H4 SING N N 35 6SK C8 H5 SING N N 36 6SK C15 H6 SING N N 37 6SK C15 H7 SING N N 38 6SK C17 H8 SING N N 39 6SK C17 H9 SING N N 40 6SK C17 H10 SING N N 41 6SK C18 H11 SING N N 42 6SK C18 H12 SING N N 43 6SK C18 H13 SING N N 44 6SK C19 H14 SING N N 45 6SK C19 H15 SING N N 46 6SK C19 H16 SING N N 47 6SK C23 H17 SING N N 48 6SK C10 H18 SING N N 49 6SK N12 H19 SING N N 50 6SK N12 H20 SING N N 51 6SK C13 H22 SING N N 52 6SK C13 H23 SING N N 53 6SK C22 H25 SING N N 54 6SK C26 H26 SING N N 55 6SK N28 H27 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 6SK InChI InChI 1.03 "InChI=1S/C22H25Cl2N3O/c1-21(2,3)12-27-11-17(25)19(13-5-4-6-14(23)9-13)22(27)16-8-7-15(24)10-18(16)26-20(22)28/h4-10,17,19H,11-12,25H2,1-3H3,(H,26,28)/t17-,19+,22-/m1/s1" 6SK InChIKey InChI 1.03 CWDGHXCEKKZGEC-ZWCUEREDSA-N 6SK SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)[C@]13C(=O)Nc4cc(Cl)ccc34" 6SK SMILES CACTVS 3.385 "CC(C)(C)CN1C[CH](N)[CH](c2cccc(Cl)c2)[C]13C(=O)Nc4cc(Cl)ccc34" 6SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C)CN1C[C@H]([C@@H]([C@@]12c3ccc(cc3NC2=O)Cl)c4cccc(c4)Cl)N" 6SK SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C)CN1CC(C(C12c3ccc(cc3NC2=O)Cl)c4cccc(c4)Cl)N" # _pdbx_chem_comp_identifier.comp_id 6SK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-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 6SK "Create component" 2016-06-15 RCSB 6SK "Initial release" 2016-10-19 RCSB 6SK "Other modification" 2019-12-07 RCSB ##