data_K5S # _chem_comp.id K5S _chem_comp.name "[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 Cl F N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 523.980 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5S _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 6MXE _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 K5S F F1 F 0 1 N N N 52.619 22.824 75.025 4.667 -2.362 -3.381 F K5S 1 K5S C28 C1 C 0 1 Y N N 52.216 21.686 74.409 3.988 -2.024 -2.263 C28 K5S 2 K5S C C2 C 0 1 Y N N 53.173 20.821 73.965 4.674 -1.785 -1.083 C K5S 3 K5S C27 C3 C 0 1 Y N N 50.865 21.474 74.245 2.610 -1.913 -2.299 C27 K5S 4 K5S C26 C4 C 0 1 Y N N 50.460 20.321 73.564 1.917 -1.565 -1.142 C26 K5S 5 K5S C2 C5 C 0 1 Y N N 51.415 19.408 73.092 2.613 -1.346 0.049 C2 K5S 6 K5S C1 C6 C 0 1 Y N N 52.764 19.682 73.294 3.987 -1.447 0.070 C1 K5S 7 K5S C25 C7 C 0 1 N N N 49.020 20.126 73.268 0.445 -1.434 -1.145 C25 K5S 8 K5S O4 O1 O 0 1 N N N 48.217 21.039 73.287 -0.206 -1.848 -2.085 O4 K5S 9 K5S N N1 N 0 1 N N N 48.634 18.846 72.975 -0.169 -0.851 -0.098 N K5S 10 K5S C15 C8 C 0 1 Y N N 47.260 18.563 72.678 -1.565 -0.866 -0.022 C15 K5S 11 K5S C24 C9 C 0 1 Y N N 46.266 19.035 73.527 -2.303 0.169 -0.580 C24 K5S 12 K5S C23 C10 C 0 1 Y N N 44.940 18.749 73.259 -3.683 0.151 -0.504 C23 K5S 13 K5S CL CL1 CL 0 0 N N N 43.759 19.518 74.272 -4.607 1.445 -1.201 CL K5S 14 K5S C18 C11 C 0 1 Y N N 44.561 17.946 72.178 -4.329 -0.898 0.126 C18 K5S 15 K5S C19 C12 C 0 1 N N N 43.098 17.479 71.939 -5.833 -0.915 0.207 C19 K5S 16 K5S C22 C13 C 0 1 N N N 42.165 18.661 71.640 -6.420 -0.915 -1.206 C22 K5S 17 K5S C21 C14 C 0 1 N N N 42.559 16.742 73.173 -6.290 -2.173 0.949 C21 K5S 18 K5S C20 C15 C 0 1 N N N 42.990 16.525 70.737 -6.318 0.325 0.961 C20 K5S 19 K5S C17 C16 C 0 1 Y N N 45.577 17.510 71.332 -3.596 -1.930 0.682 C17 K5S 20 K5S C16 C17 C 0 1 Y N N 46.906 17.817 71.563 -2.217 -1.920 0.606 C16 K5S 21 K5S C6 C18 C 0 1 N N S 49.581 17.704 72.966 0.602 -0.204 0.962 C6 K5S 22 K5S C3 C19 C 0 1 N N S 50.955 18.164 72.356 1.848 -1.018 1.304 C3 K5S 23 K5S C4 C20 C 0 1 N N N 50.828 18.463 70.856 1.431 -2.316 2.000 C4 K5S 24 K5S C5 C21 C 0 1 N N N 50.604 17.250 69.989 2.660 -3.063 2.448 C5 K5S 25 K5S O1 O2 O 0 1 N N N 50.597 17.532 68.726 3.758 -2.604 2.234 O1 K5S 26 K5S O O3 O 0 1 N N N 50.462 16.119 70.427 2.537 -4.237 3.086 O K5S 27 K5S C7 C22 C 0 1 Y N N 49.712 17.025 74.313 1.018 1.170 0.503 C7 K5S 28 K5S C14 C23 C 0 1 Y N N 50.421 15.826 74.404 0.984 2.232 1.387 C14 K5S 29 K5S C13 C24 C 0 1 Y N N 50.538 15.174 75.620 1.367 3.497 0.968 C13 K5S 30 K5S C10 C25 C 0 1 Y N N 49.975 15.737 76.773 1.786 3.694 -0.343 C10 K5S 31 K5S C9 C26 C 0 1 Y N N 49.240 16.915 76.682 1.816 2.624 -1.225 C9 K5S 32 K5S C8 C27 C 0 1 Y N N 49.119 17.551 75.455 1.439 1.365 -0.799 C8 K5S 33 K5S O3 O4 O 0 1 N N N 51.175 13.958 75.634 1.325 4.534 1.849 O3 K5S 34 K5S C12 C28 C 0 1 N N N 51.070 13.242 76.873 2.068 5.707 1.498 C12 K5S 35 K5S C11 C29 C 0 1 N N N 51.217 14.190 78.060 1.772 6.042 0.030 C11 K5S 36 K5S O2 O5 O 0 1 N N N 50.218 15.225 78.024 2.170 4.926 -0.774 O2 K5S 37 K5S H1 H1 H 0 1 N N N 54.221 21.020 74.133 5.751 -1.863 -1.063 H1 K5S 38 K5S H2 H2 H 0 1 N N N 50.141 22.176 74.630 2.074 -2.095 -3.218 H2 K5S 39 K5S H3 H3 H 0 1 N N N 53.506 18.992 72.920 4.528 -1.266 0.987 H3 K5S 40 K5S H4 H4 H 0 1 N N N 46.529 19.624 74.394 -1.799 0.988 -1.073 H4 K5S 41 K5S H5 H5 H 0 1 N N N 42.203 19.379 72.473 -6.075 -1.799 -1.742 H5 K5S 42 K5S H6 H6 H 0 1 N N N 42.488 19.157 70.713 -7.508 -0.928 -1.147 H6 K5S 43 K5S H7 H7 H 0 1 N N N 41.135 18.294 71.520 -6.095 -0.019 -1.734 H7 K5S 44 K5S H8 H8 H 0 1 N N N 42.623 17.401 74.051 -5.872 -2.174 1.956 H8 K5S 45 K5S H9 H9 H 0 1 N N N 41.509 16.460 73.002 -7.378 -2.186 1.008 H9 K5S 46 K5S H10 H10 H 0 1 N N N 43.158 15.836 73.350 -5.944 -3.057 0.412 H10 K5S 47 K5S H11 H11 H 0 1 N N N 43.643 15.654 70.899 -5.993 1.221 0.433 H11 K5S 48 K5S H12 H12 H 0 1 N N N 41.949 16.187 70.629 -7.406 0.312 1.020 H12 K5S 49 K5S H13 H13 H 0 1 N N N 43.301 17.051 69.822 -5.900 0.325 1.968 H13 K5S 50 K5S H14 H14 H 0 1 N N N 45.320 16.914 70.469 -4.102 -2.750 1.171 H14 K5S 51 K5S H15 H15 H 0 1 N N N 47.667 17.476 70.876 -1.645 -2.727 1.040 H15 K5S 52 K5S H16 H16 H 0 1 N N N 49.175 16.954 72.272 -0.020 -0.111 1.852 H16 K5S 53 K5S H17 H17 H 0 1 N N N 51.692 17.360 72.502 2.484 -0.440 1.975 H17 K5S 54 K5S H18 H18 H 0 1 N N N 51.755 18.955 70.525 0.812 -2.081 2.865 H18 K5S 55 K5S H19 H19 H 0 1 N N N 49.979 19.148 70.714 0.864 -2.934 1.304 H19 K5S 56 K5S H20 H20 H 0 1 N N N 50.351 15.511 69.705 3.354 -4.679 3.354 H20 K5S 57 K5S H21 H21 H 0 1 N N N 50.880 15.405 73.522 0.659 2.076 2.405 H21 K5S 58 K5S H22 H22 H 0 1 N N N 48.767 17.331 77.560 2.140 2.774 -2.244 H22 K5S 59 K5S H23 H23 H 0 1 N N N 48.555 18.469 75.386 1.467 0.532 -1.487 H23 K5S 60 K5S H24 H24 H 0 1 N N N 50.087 12.750 76.923 1.764 6.538 2.134 H24 K5S 61 K5S H25 H25 H 0 1 N N N 51.863 12.481 76.918 3.134 5.517 1.624 H25 K5S 62 K5S H26 H26 H 0 1 N N N 51.107 13.617 78.993 0.705 6.225 -0.097 H26 K5S 63 K5S H27 H27 H 0 1 N N N 52.215 14.652 78.029 2.335 6.928 -0.265 H27 K5S 64 # 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 K5S O1 C5 DOUB N N 1 K5S C5 O SING N N 2 K5S C5 C4 SING N N 3 K5S C20 C19 SING N N 4 K5S C4 C3 SING N N 5 K5S C17 C16 DOUB Y N 6 K5S C17 C18 SING Y N 7 K5S C16 C15 SING Y N 8 K5S C22 C19 SING N N 9 K5S C19 C18 SING N N 10 K5S C19 C21 SING N N 11 K5S C18 C23 DOUB Y N 12 K5S C3 C6 SING N N 13 K5S C3 C2 SING N N 14 K5S C15 N SING N N 15 K5S C15 C24 DOUB Y N 16 K5S C6 N SING N N 17 K5S C6 C7 SING N N 18 K5S N C25 SING N N 19 K5S C2 C1 DOUB Y N 20 K5S C2 C26 SING Y N 21 K5S C23 C24 SING Y N 22 K5S C23 CL SING N N 23 K5S C25 O4 DOUB N N 24 K5S C25 C26 SING N N 25 K5S C1 C SING Y N 26 K5S C26 C27 DOUB Y N 27 K5S C C28 DOUB Y N 28 K5S C27 C28 SING Y N 29 K5S C7 C14 DOUB Y N 30 K5S C7 C8 SING Y N 31 K5S C14 C13 SING Y N 32 K5S C28 F SING N N 33 K5S C8 C9 DOUB Y N 34 K5S C13 O3 SING N N 35 K5S C13 C10 DOUB Y N 36 K5S O3 C12 SING N N 37 K5S C9 C10 SING Y N 38 K5S C10 O2 SING N N 39 K5S C12 C11 SING N N 40 K5S O2 C11 SING N N 41 K5S C H1 SING N N 42 K5S C27 H2 SING N N 43 K5S C1 H3 SING N N 44 K5S C24 H4 SING N N 45 K5S C22 H5 SING N N 46 K5S C22 H6 SING N N 47 K5S C22 H7 SING N N 48 K5S C21 H8 SING N N 49 K5S C21 H9 SING N N 50 K5S C21 H10 SING N N 51 K5S C20 H11 SING N N 52 K5S C20 H12 SING N N 53 K5S C20 H13 SING N N 54 K5S C17 H14 SING N N 55 K5S C16 H15 SING N N 56 K5S C6 H16 SING N N 57 K5S C3 H17 SING N N 58 K5S C4 H18 SING N N 59 K5S C4 H19 SING N N 60 K5S O H20 SING N N 61 K5S C14 H21 SING N N 62 K5S C9 H22 SING N N 63 K5S C8 H23 SING N N 64 K5S C12 H24 SING N N 65 K5S C12 H25 SING N N 66 K5S C11 H26 SING N N 67 K5S C11 H27 SING N N 68 # 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 K5S SMILES ACDLabs 12.01 "Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O" K5S InChI InChI 1.03 "InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1" K5S InChIKey InChI 1.03 JAIAHSWXASHNQH-CCLHPLFOSA-N K5S SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4" K5S SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4" K5S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5" K5S SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5" # 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 K5S "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid" K5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{S},4~{S})-2-(4-~{tert}-butyl-3-chloranyl-phenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoranyl-1-oxidanylidene-3,4-dihydroisoquinolin-4-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5S "Create component" 2018-10-31 RCSB K5S "Initial release" 2018-12-19 RCSB #