data_2Y6 # _chem_comp.id 2Y6 _chem_comp.name "N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 Cl N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-10 _chem_comp.pdbx_modified_date 2015-03-13 _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 513.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Y6 _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 4PXS _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 2Y6 CL1 CL1 CL 0 0 N N N 43.267 -22.687 -15.589 -3.377 -2.950 0.181 CL1 2Y6 1 2Y6 C23 C23 C 0 1 Y N N 43.896 -21.099 -15.327 -3.323 -1.709 1.393 C23 2Y6 2 2Y6 C22 C22 C 0 1 Y N N 44.864 -20.622 -16.199 -3.698 -1.995 2.694 C22 2Y6 3 2Y6 C21 C21 C 0 1 Y N N 45.423 -19.365 -16.059 -3.654 -1.006 3.658 C21 2Y6 4 2Y6 C20 C20 C 0 1 Y N N 44.980 -18.554 -15.030 -3.235 0.268 3.324 C20 2Y6 5 2Y6 C19 C19 C 0 1 Y N N 44.002 -19.012 -14.168 -2.859 0.554 2.025 C19 2Y6 6 2Y6 C18 C18 C 0 1 Y N N 43.450 -20.284 -14.311 -2.898 -0.435 1.060 C18 2Y6 7 2Y6 C17 C17 C 0 1 N N R 42.382 -20.723 -13.324 -2.482 -0.124 -0.355 C17 2Y6 8 2Y6 N2 N2 N 0 1 N N N 42.752 -20.250 -11.980 -2.539 1.323 -0.574 N2 2Y6 9 2Y6 S2 S2 S 0 1 N N N 42.730 -21.474 -10.926 -3.891 2.007 -1.240 S2 2Y6 10 2Y6 O2 O2 O 0 1 N N N 43.555 -20.999 -9.805 -3.579 3.391 -1.322 O2 2Y6 11 2Y6 O3 O3 O 0 1 N N N 43.250 -22.746 -11.516 -4.132 1.240 -2.411 O3 2Y6 12 2Y6 C24 C24 C 0 1 N N N 41.064 -21.716 -10.280 -5.195 1.721 -0.012 C24 2Y6 13 2Y6 C25 C25 C 0 1 N N N 40.054 -22.018 -11.372 -6.620 2.137 -0.384 C25 2Y6 14 2Y6 C26 C26 C 0 1 N N N 40.550 -23.137 -10.438 -6.244 0.654 -0.331 C26 2Y6 15 2Y6 C8 C8 C 0 1 Y N N 41.069 -20.150 -13.791 -1.075 -0.613 -0.584 C8 2Y6 16 2Y6 C7 C7 C 0 1 Y N N 40.350 -19.241 -13.125 -0.770 -1.740 -1.195 C7 2Y6 17 2Y6 S1 S1 S 0 1 Y N N 40.300 -20.559 -15.289 0.365 0.250 -0.078 S1 2Y6 18 2Y6 C5 C5 C 0 1 Y N N 38.988 -19.540 -15.008 1.422 -0.997 -0.729 C5 2Y6 19 2Y6 C6 C6 C 0 1 Y N N 39.204 -18.871 -13.774 0.655 -2.011 -1.304 C6 2Y6 20 2Y6 C3 C3 C 0 1 Y N N 38.254 -17.941 -13.325 1.311 -3.115 -1.890 C3 2Y6 21 2Y6 C2 C2 C 0 1 Y N N 37.134 -17.708 -14.092 2.681 -3.192 -1.893 C2 2Y6 22 2Y6 C1 C1 C 0 1 Y N N 36.943 -18.389 -15.316 3.446 -2.187 -1.322 C1 2Y6 23 2Y6 C4 C4 C 0 1 Y N N 37.862 -19.322 -15.768 2.828 -1.089 -0.743 C4 2Y6 24 2Y6 C9 C9 C 0 1 Y N N 37.717 -19.975 -17.016 3.647 -0.015 -0.133 C9 2Y6 25 2Y6 C13 C13 C 0 1 Y N N 36.651 -19.688 -17.908 5.037 -0.115 -0.144 C13 2Y6 26 2Y6 N1 N1 N 0 1 Y N N 38.652 -20.856 -17.420 3.051 1.036 0.415 N1 2Y6 27 2Y6 C10 C10 C 0 1 Y N N 38.547 -21.454 -18.589 3.742 2.012 0.967 C10 2Y6 28 2Y6 C11 C11 C 0 1 Y N N 37.509 -21.221 -19.512 5.124 1.975 0.995 C11 2Y6 29 2Y6 C12 C12 C 0 1 Y N N 36.531 -20.320 -19.161 5.788 0.896 0.429 C12 2Y6 30 2Y6 C14 C14 C 0 1 N N N 35.387 -20.055 -20.118 7.293 0.825 0.442 C14 2Y6 31 2Y6 C15 C15 C 0 1 N N N 35.140 -21.343 -20.893 7.872 2.241 0.414 C15 2Y6 32 2Y6 C16 C16 C 0 1 N N N 35.649 -18.910 -21.051 7.759 0.109 1.712 C16 2Y6 33 2Y6 O1 O1 O 0 1 N N N 34.279 -19.675 -19.413 7.746 0.102 -0.704 O1 2Y6 34 2Y6 H1 H1 H 0 1 N N N 45.191 -21.252 -17.013 -4.027 -2.990 2.955 H1 2Y6 35 2Y6 H2 H2 H 0 1 N N N 46.190 -19.024 -16.739 -3.948 -1.229 4.674 H2 2Y6 36 2Y6 H3 H3 H 0 1 N N N 45.397 -17.566 -14.901 -3.201 1.041 4.078 H3 2Y6 37 2Y6 H4 H4 H 0 1 N N N 43.659 -18.372 -13.368 -2.532 1.550 1.765 H4 2Y6 38 2Y6 H5 H5 H 0 1 N N N 42.320 -21.821 -13.327 -3.158 -0.624 -1.049 H5 2Y6 39 2Y6 H6 H6 H 0 1 N N N 43.671 -19.858 -12.010 -1.784 1.880 -0.328 H6 2Y6 40 2Y6 H7 H7 H 0 1 N N N 40.794 -21.106 -9.406 -4.894 1.834 1.029 H7 2Y6 41 2Y6 H8 H8 H 0 1 N N N 40.363 -22.004 -12.428 -7.256 2.523 0.412 H8 2Y6 42 2Y6 H9 H9 H 0 1 N N N 39.022 -21.646 -11.287 -6.774 2.582 -1.367 H9 2Y6 43 2Y6 H10 H10 H 0 1 N N N 39.874 -23.566 -9.684 -6.151 0.124 -1.280 H10 2Y6 44 2Y6 H11 H11 H 0 1 N N N 41.214 -23.924 -10.825 -6.633 0.065 0.500 H11 2Y6 45 2Y6 H12 H12 H 0 1 N N N 40.645 -18.838 -12.168 -1.521 -2.411 -1.585 H12 2Y6 46 2Y6 H13 H13 H 0 1 N N N 38.399 -17.416 -12.392 0.730 -3.907 -2.339 H13 2Y6 47 2Y6 H14 H14 H 0 1 N N N 36.394 -16.997 -13.755 3.168 -4.043 -2.345 H14 2Y6 48 2Y6 H15 H15 H 0 1 N N N 36.065 -18.178 -15.909 4.523 -2.258 -1.330 H15 2Y6 49 2Y6 H16 H16 H 0 1 N N N 35.907 -18.961 -17.616 5.521 -0.969 -0.594 H16 2Y6 50 2Y6 H17 H17 H 0 1 N N N 39.308 -22.171 -18.858 3.223 2.853 1.404 H17 2Y6 51 2Y6 H18 H18 H 0 1 N N N 37.482 -21.732 -20.463 5.682 2.780 1.451 H18 2Y6 52 2Y6 H19 H19 H 0 1 N N N 34.951 -22.166 -20.188 7.540 2.750 -0.491 H19 2Y6 53 2Y6 H20 H20 H 0 1 N N N 34.266 -21.214 -21.549 7.526 2.792 1.288 H20 2Y6 54 2Y6 H21 H21 H 0 1 N N N 36.025 -21.579 -21.503 8.960 2.189 0.423 H21 2Y6 55 2Y6 H22 H22 H 0 1 N N N 35.824 -17.994 -20.468 8.848 0.058 1.722 H22 2Y6 56 2Y6 H23 H23 H 0 1 N N N 36.537 -19.131 -21.662 7.414 0.661 2.587 H23 2Y6 57 2Y6 H24 H24 H 0 1 N N N 34.779 -18.766 -21.708 7.347 -0.899 1.733 H24 2Y6 58 2Y6 H25 H25 H 0 1 N N N 34.048 -20.357 -18.793 7.487 0.499 -1.547 H25 2Y6 59 # 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 2Y6 C16 C14 SING N N 1 2Y6 C15 C14 SING N N 2 2Y6 C14 O1 SING N N 3 2Y6 C14 C12 SING N N 4 2Y6 C11 C12 DOUB Y N 5 2Y6 C11 C10 SING Y N 6 2Y6 C12 C13 SING Y N 7 2Y6 C10 N1 DOUB Y N 8 2Y6 C13 C9 DOUB Y N 9 2Y6 N1 C9 SING Y N 10 2Y6 C9 C4 SING N N 11 2Y6 C22 C21 DOUB Y N 12 2Y6 C22 C23 SING Y N 13 2Y6 C21 C20 SING Y N 14 2Y6 C4 C1 DOUB Y N 15 2Y6 C4 C5 SING Y N 16 2Y6 CL1 C23 SING N N 17 2Y6 C23 C18 DOUB Y N 18 2Y6 C1 C2 SING Y N 19 2Y6 S1 C5 SING Y N 20 2Y6 S1 C8 SING Y N 21 2Y6 C20 C19 DOUB Y N 22 2Y6 C5 C6 DOUB Y N 23 2Y6 C18 C19 SING Y N 24 2Y6 C18 C17 SING N N 25 2Y6 C2 C3 DOUB Y N 26 2Y6 C8 C17 SING N N 27 2Y6 C8 C7 DOUB Y N 28 2Y6 C6 C3 SING Y N 29 2Y6 C6 C7 SING Y N 30 2Y6 C17 N2 SING N N 31 2Y6 N2 S2 SING N N 32 2Y6 O3 S2 DOUB N N 33 2Y6 C25 C26 SING N N 34 2Y6 C25 C24 SING N N 35 2Y6 S2 C24 SING N N 36 2Y6 S2 O2 DOUB N N 37 2Y6 C26 C24 SING N N 38 2Y6 C22 H1 SING N N 39 2Y6 C21 H2 SING N N 40 2Y6 C20 H3 SING N N 41 2Y6 C19 H4 SING N N 42 2Y6 C17 H5 SING N N 43 2Y6 N2 H6 SING N N 44 2Y6 C24 H7 SING N N 45 2Y6 C25 H8 SING N N 46 2Y6 C25 H9 SING N N 47 2Y6 C26 H10 SING N N 48 2Y6 C26 H11 SING N N 49 2Y6 C7 H12 SING N N 50 2Y6 C3 H13 SING N N 51 2Y6 C2 H14 SING N N 52 2Y6 C1 H15 SING N N 53 2Y6 C13 H16 SING N N 54 2Y6 C10 H17 SING N N 55 2Y6 C11 H18 SING N N 56 2Y6 C15 H19 SING N N 57 2Y6 C15 H20 SING N N 58 2Y6 C15 H21 SING N N 59 2Y6 C16 H22 SING N N 60 2Y6 C16 H23 SING N N 61 2Y6 C16 H24 SING N N 62 2Y6 O1 H25 SING N N 63 # 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 2Y6 SMILES ACDLabs 12.01 "Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5" 2Y6 InChI InChI 1.03 "InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1" 2Y6 InChIKey InChI 1.03 CNKIRALQQHARGB-XMMPIXPASA-N 2Y6 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5ccccc5Cl" 2Y6 SMILES CACTVS 3.385 "CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5ccccc5Cl" 2Y6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4Cl)NS(=O)(=O)C5CC5)O" 2Y6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4ccccc4Cl)NS(=O)(=O)C5CC5)O" # 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 2Y6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide" 2Y6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(R)-(2-chlorophenyl)-[7-[4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2Y6 "Create component" 2014-04-10 RCSB 2Y6 "Initial release" 2015-03-18 RCSB #