data_DY1 # _chem_comp.id DY1 _chem_comp.name "[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 F4 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-13 _chem_comp.pdbx_modified_date 2018-11-09 _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 497.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY1 _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 6BLF _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 DY1 C2 C1 C 0 1 Y N N 32.607 -6.942 11.688 4.816 0.208 0.582 C2 DY1 1 DY1 C3 C2 C 0 1 Y N N 31.761 -6.291 12.585 3.583 0.627 0.135 C3 DY1 2 DY1 C5 C3 C 0 1 Y N N 30.540 -5.327 10.738 2.806 -1.661 0.198 C5 DY1 3 DY1 C7 C4 C 0 1 Y N N 28.951 -4.098 11.761 0.665 -1.422 -0.493 C7 DY1 4 DY1 C9 C5 C 0 1 N N N 28.455 -4.824 14.909 1.271 2.232 -0.140 C9 DY1 5 DY1 C10 C6 C 0 1 Y N N 30.059 -2.825 14.413 -0.859 1.003 -0.458 C10 DY1 6 DY1 C11 C7 C 0 1 Y N N 30.741 -2.127 13.417 -1.211 0.585 0.812 C11 DY1 7 DY1 C12 C8 C 0 1 Y N N 31.111 -0.807 13.596 -2.543 0.536 1.179 C12 DY1 8 DY1 C13 C9 C 0 1 Y N N 30.823 -0.145 14.784 -3.523 0.906 0.276 C13 DY1 9 DY1 C15 C10 C 0 1 Y N N 29.751 -2.151 15.592 -1.839 1.373 -1.360 C15 DY1 10 DY1 C18 C11 C 0 1 N N N 26.480 -4.217 12.061 -1.705 -0.704 -0.273 C18 DY1 11 DY1 C20 C12 C 0 1 N N N 27.597 -2.310 10.754 -1.112 -3.134 -0.357 C20 DY1 12 DY1 C21 C13 C 0 1 N N N 27.621 -3.041 9.412 -0.021 -4.127 -0.768 C21 DY1 13 DY1 C22 C14 C 0 1 N N N 28.888 -3.882 9.246 1.266 -3.828 0.003 C22 DY1 14 DY1 F3 F1 F 0 1 N N N 33.180 -7.393 9.454 6.275 -1.530 1.273 F3 DY1 15 DY1 C1 C15 C 0 1 Y N N 32.375 -6.761 10.338 5.059 -1.137 0.835 C1 DY1 16 DY1 S S1 S 0 1 N N N 32.087 -6.637 14.316 3.296 2.335 -0.187 S DY1 17 DY1 O2 O1 O 0 1 N N N 32.750 -5.501 14.887 2.378 2.732 0.822 O2 DY1 18 DY1 O3 O2 O 0 1 N N N 30.865 -7.073 14.922 4.597 2.901 -0.259 O3 DY1 19 DY1 C23 C16 C 0 1 N N N 33.206 -7.985 14.336 2.500 2.361 -1.817 C23 DY1 20 DY1 C4 C17 C 0 1 Y N N 30.717 -5.456 12.135 2.564 -0.299 -0.063 C4 DY1 21 DY1 N N1 N 0 1 Y N N 29.742 -4.652 12.765 1.254 -0.190 -0.481 N DY1 22 DY1 C8 C18 C 0 1 N N R 29.711 -4.294 14.217 0.593 1.063 -0.856 C8 DY1 23 DY1 C14 C19 C 0 1 Y N N 30.131 -0.832 15.779 -3.171 1.325 -0.993 C14 DY1 24 DY1 C16 C20 C 0 1 N N N 31.299 1.253 15.012 -4.975 0.852 0.676 C16 DY1 25 DY1 F2 F2 F 0 1 N N N 31.706 1.857 13.900 -5.184 -0.241 1.525 F2 DY1 26 DY1 F1 F3 F 0 1 N N N 30.368 2.030 15.538 -5.319 2.033 1.343 F1 DY1 27 DY1 F F4 F 0 1 N N N 32.331 1.305 15.824 -5.768 0.713 -0.467 F DY1 28 DY1 C17 C21 C 0 1 N N S 27.697 -3.291 11.927 -0.760 -1.739 -0.886 C17 DY1 29 DY1 C19 C22 C 0 1 N N N 25.218 -3.412 12.373 -3.124 -1.205 -0.360 C19 DY1 30 DY1 O1 O3 O 0 1 N N N 24.339 -3.353 11.484 -3.348 -2.311 -0.790 O1 DY1 31 DY1 O O4 O 0 1 N N N 25.124 -2.856 13.487 -4.138 -0.422 0.040 O DY1 32 DY1 C6 C23 C 0 1 Y N N 29.424 -4.448 10.532 1.557 -2.353 -0.104 C6 DY1 33 DY1 C C24 C 0 1 Y N N 31.371 -5.980 9.833 4.065 -2.072 0.642 C DY1 34 DY1 H1 H1 H 0 1 N N N 33.416 -7.567 12.037 5.604 0.931 0.733 H1 DY1 35 DY1 H2 H2 H 0 1 N N N 28.473 -4.539 15.971 1.486 1.951 0.891 H2 DY1 36 DY1 H3 H3 H 0 1 N N N 27.563 -4.394 14.429 2.201 2.481 -0.650 H3 DY1 37 DY1 H4 H4 H 0 1 N N N 28.425 -5.920 14.824 0.609 3.098 -0.149 H4 DY1 38 DY1 H5 H5 H 0 1 N N N 30.984 -2.626 12.490 -0.446 0.296 1.516 H5 DY1 39 DY1 H6 H6 H 0 1 N N N 31.629 -0.285 12.805 -2.818 0.208 2.170 H6 DY1 40 DY1 H7 H7 H 0 1 N N N 29.208 -2.664 16.372 -1.564 1.700 -2.352 H7 DY1 41 DY1 H8 H8 H 0 1 N N N 26.336 -4.762 11.117 -1.440 -0.543 0.772 H8 DY1 42 DY1 H9 H9 H 0 1 N N N 26.661 -4.935 12.875 -1.617 0.236 -0.819 H9 DY1 43 DY1 H10 H10 H 0 1 N N N 28.447 -1.613 10.797 -2.067 -3.451 -0.775 H10 DY1 44 DY1 H11 H11 H 0 1 N N N 26.656 -1.747 10.838 -1.184 -3.103 0.730 H11 DY1 45 DY1 H12 H12 H 0 1 N N N 27.578 -2.299 8.601 -0.352 -5.142 -0.549 H12 DY1 46 DY1 H13 H13 H 0 1 N N N 26.744 -3.702 9.351 0.175 -4.031 -1.836 H13 DY1 47 DY1 H14 H14 H 0 1 N N N 28.661 -4.719 8.569 1.134 -4.092 1.052 H14 DY1 48 DY1 H15 H15 H 0 1 N N N 29.667 -3.248 8.797 2.089 -4.402 -0.422 H15 DY1 49 DY1 H16 H16 H 0 1 N N N 33.447 -8.247 15.377 1.529 1.869 -1.755 H16 DY1 50 DY1 H17 H17 H 0 1 N N N 32.746 -8.851 13.837 2.364 3.393 -2.139 H17 DY1 51 DY1 H18 H18 H 0 1 N N N 34.128 -7.704 13.806 3.128 1.835 -2.536 H18 DY1 52 DY1 H19 H19 H 0 1 N N N 30.544 -4.849 14.673 0.669 1.204 -1.934 H19 DY1 53 DY1 H20 H20 H 0 1 N N N 29.889 -0.332 16.705 -3.936 1.614 -1.698 H20 DY1 54 DY1 H21 H21 H 0 1 N N N 27.781 -2.705 12.854 -0.852 -1.725 -1.972 H21 DY1 55 DY1 H22 H22 H 0 1 N N N 24.296 -2.394 13.542 -5.022 -0.812 0.035 H22 DY1 56 DY1 H23 H23 H 0 1 N N N 31.228 -5.874 8.768 4.257 -3.116 0.840 H23 DY1 57 # 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 DY1 C22 C21 SING N N 1 DY1 C22 C6 SING N N 2 DY1 C21 C20 SING N N 3 DY1 F3 C1 SING N N 4 DY1 C C1 DOUB Y N 5 DY1 C C5 SING Y N 6 DY1 C1 C2 SING Y N 7 DY1 C6 C5 SING Y N 8 DY1 C6 C7 DOUB Y N 9 DY1 C5 C4 DOUB Y N 10 DY1 C20 C17 SING N N 11 DY1 O1 C19 DOUB N N 12 DY1 C2 C3 DOUB Y N 13 DY1 C7 C17 SING N N 14 DY1 C7 N SING Y N 15 DY1 C17 C18 SING N N 16 DY1 C18 C19 SING N N 17 DY1 C4 C3 SING Y N 18 DY1 C4 N SING Y N 19 DY1 C19 O SING N N 20 DY1 C3 S SING N N 21 DY1 N C8 SING N N 22 DY1 C11 C12 DOUB Y N 23 DY1 C11 C10 SING Y N 24 DY1 C12 C13 SING Y N 25 DY1 F2 C16 SING N N 26 DY1 C8 C10 SING N N 27 DY1 C8 C9 SING N N 28 DY1 S C23 SING N N 29 DY1 S O2 DOUB N N 30 DY1 S O3 DOUB N N 31 DY1 C10 C15 DOUB Y N 32 DY1 C13 C16 SING N N 33 DY1 C13 C14 DOUB Y N 34 DY1 C16 F1 SING N N 35 DY1 C16 F SING N N 36 DY1 C15 C14 SING Y N 37 DY1 C2 H1 SING N N 38 DY1 C9 H2 SING N N 39 DY1 C9 H3 SING N N 40 DY1 C9 H4 SING N N 41 DY1 C11 H5 SING N N 42 DY1 C12 H6 SING N N 43 DY1 C15 H7 SING N N 44 DY1 C18 H8 SING N N 45 DY1 C18 H9 SING N N 46 DY1 C20 H10 SING N N 47 DY1 C20 H11 SING N N 48 DY1 C21 H12 SING N N 49 DY1 C21 H13 SING N N 50 DY1 C22 H14 SING N N 51 DY1 C22 H15 SING N N 52 DY1 C23 H16 SING N N 53 DY1 C23 H17 SING N N 54 DY1 C23 H18 SING N N 55 DY1 C8 H19 SING N N 56 DY1 C14 H20 SING N N 57 DY1 C17 H21 SING N N 58 DY1 O H22 SING N N 59 DY1 C H23 SING N N 60 # 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 DY1 SMILES ACDLabs 12.01 "c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F" DY1 InChI InChI 1.03 "InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1" DY1 InChIKey InChI 1.03 KSSMIJUMUAANAX-HIFRSBDPSA-N DY1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](n1c2[C@@H](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F" DY1 SMILES CACTVS 3.385 "C[CH](n1c2[CH](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F" DY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@H](CCC4)CC(=O)O" DY1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2C(CCC4)CC(=O)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 DY1 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid" DY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{S})-6-fluoranyl-8-methylsulfonyl-9-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-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 DY1 "Create component" 2017-11-13 RCSB DY1 "Initial release" 2018-11-14 RCSB #