data_1FA # _chem_comp.id 1FA _chem_comp.name ;[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN- 4-YL)OXY]ACETIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H27 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;{7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-06 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 592.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1FA F25 F25 F 0 1 N N N -37.909 9.240 24.249 -9.612 -1.163 1.633 F25 1FA 1 1FA C24 C24 C 0 1 N N N -37.096 10.206 23.847 -9.441 -0.353 0.505 C24 1FA 2 1FA F27 F27 F 0 1 N N N -35.973 10.276 24.576 -9.990 -0.991 -0.613 F27 1FA 3 1FA F26 F26 F 0 1 N N N -37.754 11.326 24.037 -10.087 0.871 0.707 F26 1FA 4 1FA C21 C21 C 0 1 Y N N -36.811 10.011 22.378 -7.971 -0.114 0.275 C21 1FA 5 1FA C22 C22 C 0 1 Y N N -36.946 11.071 21.481 -7.248 -0.983 -0.523 C22 1FA 6 1FA C23 C23 C 0 1 Y N N -36.680 10.874 20.122 -5.903 -0.771 -0.738 C23 1FA 7 1FA C20 C20 C 0 1 Y N N -36.419 8.756 21.902 -7.352 0.976 0.860 C20 1FA 8 1FA C19 C19 C 0 1 Y N N -36.148 8.557 20.541 -6.007 1.202 0.654 C19 1FA 9 1FA C18 C18 C 0 1 Y N N -36.281 9.619 19.640 -5.269 0.326 -0.147 C18 1FA 10 1FA C17 C17 C 0 1 N N N -36.050 9.468 18.371 -3.872 0.553 -0.364 C17 1FA 11 1FA C16 C16 C 0 1 N N N -35.727 9.448 17.217 -2.727 0.739 -0.543 C16 1FA 12 1FA C3 C3 C 0 1 Y N N -35.560 9.419 15.943 -1.330 0.966 -0.760 C3 1FA 13 1FA C4 C4 C 0 1 Y N N -35.064 10.537 15.274 -0.607 0.090 -1.570 C4 1FA 14 1FA N2 N2 N 0 1 Y N N -35.894 8.308 15.244 -0.737 2.012 -0.193 N2 1FA 15 1FA C1 C1 C 0 1 Y N N -35.730 8.266 13.889 0.555 2.260 -0.368 C1 1FA 16 1FA C7 C7 C 0 1 N N N -36.024 7.217 13.207 1.150 3.399 0.264 C7 1FA 17 1FA C8 C8 C 0 1 N N N -36.283 6.273 12.549 1.637 4.333 0.783 C8 1FA 18 1FA C9 C9 C 0 1 N N N -36.571 5.227 11.847 2.247 5.504 1.433 C9 1FA 19 1FA N10 N10 N 0 1 N N N -36.448 5.450 10.408 3.675 5.565 1.091 N10 1FA 20 1FA C11 C11 C 0 1 N N N -35.134 5.306 9.764 3.862 5.832 -0.342 C11 1FA 21 1FA C12 C12 C 0 1 N N N -34.941 6.560 8.912 5.359 5.827 -0.665 C12 1FA 22 1FA O13 O13 O 0 1 N N N -36.090 6.715 8.079 6.022 6.793 0.156 O13 1FA 23 1FA C14 C14 C 0 1 N N N -37.274 7.013 8.833 5.860 6.563 1.559 C14 1FA 24 1FA C15 C15 C 0 1 N N N -37.654 5.783 9.644 4.369 6.575 1.904 C15 1FA 25 1FA C6 C6 C 0 1 Y N N -35.229 9.365 13.187 1.340 1.425 -1.159 C6 1FA 26 1FA C5 C5 C 0 1 Y N N -34.895 10.511 13.877 0.752 0.321 -1.775 C5 1FA 27 1FA S28 S28 S 0 1 N N N -34.291 11.829 12.992 1.706 -0.759 -2.790 S28 1FA 28 1FA C29 C29 C 0 1 Y N N -34.046 13.095 14.097 2.408 -1.880 -1.625 C29 1FA 29 1FA C30 C30 C 0 1 Y N N -32.777 13.491 14.474 2.039 -1.811 -0.289 C30 1FA 30 1FA C31 C31 C 0 1 Y N N -32.551 14.519 15.402 2.589 -2.690 0.623 C31 1FA 31 1FA C34 C34 C 0 1 Y N N -35.189 13.784 14.723 3.328 -2.835 -2.049 C34 1FA 32 1FA C35 C35 C 0 1 N N N -36.668 13.567 14.520 3.884 -3.117 -3.428 C35 1FA 33 1FA C36 C36 C 0 1 N N N -37.247 14.897 15.097 4.494 -4.532 -3.336 C36 1FA 34 1FA C37 C37 C 0 1 N N N -36.248 15.406 16.179 4.841 -4.645 -1.836 C37 1FA 35 1FA C33 C33 C 0 1 Y N N -34.962 14.830 15.680 3.877 -3.712 -1.135 C33 1FA 36 1FA C32 C32 C 0 1 Y N N -33.590 15.216 16.029 3.509 -3.637 0.204 C32 1FA 37 1FA O38 O38 O 0 1 N N N -33.407 16.226 16.947 4.050 -4.501 1.104 O38 1FA 38 1FA C39 C39 C 0 1 N N N -32.132 16.540 17.538 3.624 -4.374 2.462 C39 1FA 39 1FA C40 C40 C 0 1 N N N -31.269 17.269 16.536 4.325 -5.406 3.307 C40 1FA 40 1FA O42 O42 O 0 1 N N N -31.881 17.975 15.689 5.108 -6.173 2.799 O42 1FA 41 1FA O41 O41 O 0 1 N N N -30.018 17.127 16.586 4.078 -5.474 4.625 O41 1FA 42 1FA H22 H22 H 0 1 N N N -37.256 12.043 21.836 -7.740 -1.830 -0.979 H22 1FA 43 1FA H23 H23 H 0 1 N N N -36.783 11.700 19.434 -5.340 -1.450 -1.361 H23 1FA 44 1FA H20 H20 H 0 1 N N N -36.324 7.930 22.591 -7.923 1.653 1.479 H20 1FA 45 1FA H19 H19 H 0 1 N N N -35.837 7.585 20.188 -5.524 2.054 1.111 H19 1FA 46 1FA H4 H4 H 0 1 N N N -34.808 11.427 15.830 -1.094 -0.756 -2.032 H4 1FA 47 1FA H91 1H9 H 0 1 N N N -35.880 4.420 12.131 1.752 6.412 1.087 H91 1FA 48 1FA H92 2H9 H 0 1 N N N -37.621 4.971 12.052 2.136 5.419 2.514 H92 1FA 49 1FA H111 1H11 H 0 0 N N N -34.339 5.225 10.520 3.362 5.058 -0.925 H111 1FA 50 1FA H112 2H11 H 0 0 N N N -35.086 4.394 9.151 3.440 6.805 -0.590 H112 1FA 51 1FA H121 1H12 H 0 0 N N N -34.828 7.440 9.562 5.771 4.838 -0.468 H121 1FA 52 1FA H122 2H12 H 0 0 N N N -34.036 6.463 8.295 5.506 6.081 -1.715 H122 1FA 53 1FA H141 1H14 H 0 0 N N N -37.082 7.860 9.509 6.286 5.595 1.821 H141 1FA 54 1FA H142 2H14 H 0 0 N N N -38.095 7.283 8.152 6.369 7.349 2.117 H142 1FA 55 1FA H151 1H15 H 0 0 N N N -37.947 4.951 8.986 3.954 7.560 1.692 H151 1FA 56 1FA H152 2H15 H 0 0 N N N -38.518 5.971 10.298 4.238 6.344 2.961 H152 1FA 57 1FA H6 H6 H 0 1 N N N -35.105 9.317 12.115 2.391 1.632 -1.298 H6 1FA 58 1FA H30 H30 H 0 1 N N N -31.926 12.990 14.037 1.322 -1.072 0.036 H30 1FA 59 1FA H31 H31 H 0 1 N N N -31.532 14.784 15.643 2.303 -2.638 1.663 H31 1FA 60 1FA H351 1H35 H 0 0 N N N -36.929 13.421 13.461 3.086 -3.096 -4.169 H351 1FA 61 1FA H352 2H35 H 0 0 N N N -37.060 12.659 15.002 4.655 -2.388 -3.681 H352 1FA 62 1FA H361 1H36 H 0 0 N N N -37.353 15.644 14.297 3.763 -5.288 -3.623 H361 1FA 63 1FA H362 2H36 H 0 0 N N N -38.242 14.730 15.535 5.392 -4.607 -3.948 H362 1FA 64 1FA H371 1H37 H 0 0 N N N -36.219 16.504 16.238 4.695 -5.668 -1.490 H371 1FA 65 1FA H372 2H37 H 0 0 N N N -36.506 15.105 17.205 5.869 -4.328 -1.661 H372 1FA 66 1FA H391 1H39 H 0 0 N N N -32.286 17.179 18.420 3.871 -3.377 2.828 H391 1FA 67 1FA H392 2H39 H 0 0 N N N -31.631 15.608 17.838 2.547 -4.526 2.521 H392 1FA 68 1FA HO41 HO41 H 0 0 N N N -29.613 17.632 15.890 4.552 -6.153 5.125 HO41 1FA 69 # # 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 1FA F25 C24 SING N N 1 1FA C24 C21 SING N N 2 1FA C24 F26 SING N N 3 1FA C24 F27 SING N N 4 1FA C21 C22 DOUB Y N 5 1FA C21 C20 SING Y N 6 1FA C22 C23 SING Y N 7 1FA C22 H22 SING N N 8 1FA C23 C18 DOUB Y N 9 1FA C23 H23 SING N N 10 1FA C20 C19 DOUB Y N 11 1FA C20 H20 SING N N 12 1FA C19 C18 SING Y N 13 1FA C19 H19 SING N N 14 1FA C18 C17 SING N N 15 1FA C17 C16 TRIP N N 16 1FA C16 C3 SING N N 17 1FA C3 N2 SING Y N 18 1FA C3 C4 DOUB Y N 19 1FA C4 C5 SING Y N 20 1FA C4 H4 SING N N 21 1FA N2 C1 DOUB Y N 22 1FA C1 C6 SING Y N 23 1FA C1 C7 SING N N 24 1FA C7 C8 TRIP N N 25 1FA C8 C9 SING N N 26 1FA C9 N10 SING N N 27 1FA C9 H91 SING N N 28 1FA C9 H92 SING N N 29 1FA N10 C15 SING N N 30 1FA N10 C11 SING N N 31 1FA C11 C12 SING N N 32 1FA C11 H111 SING N N 33 1FA C11 H112 SING N N 34 1FA C12 O13 SING N N 35 1FA C12 H121 SING N N 36 1FA C12 H122 SING N N 37 1FA O13 C14 SING N N 38 1FA C14 C15 SING N N 39 1FA C14 H141 SING N N 40 1FA C14 H142 SING N N 41 1FA C15 H151 SING N N 42 1FA C15 H152 SING N N 43 1FA C6 C5 DOUB Y N 44 1FA C6 H6 SING N N 45 1FA C5 S28 SING N N 46 1FA S28 C29 SING N N 47 1FA C29 C30 DOUB Y N 48 1FA C29 C34 SING Y N 49 1FA C30 C31 SING Y N 50 1FA C30 H30 SING N N 51 1FA C31 C32 DOUB Y N 52 1FA C31 H31 SING N N 53 1FA C34 C35 SING N N 54 1FA C34 C33 DOUB Y N 55 1FA C35 C36 SING N N 56 1FA C35 H351 SING N N 57 1FA C35 H352 SING N N 58 1FA C36 C37 SING N N 59 1FA C36 H361 SING N N 60 1FA C36 H362 SING N N 61 1FA C37 C33 SING N N 62 1FA C37 H371 SING N N 63 1FA C37 H372 SING N N 64 1FA C33 C32 SING Y N 65 1FA C32 O38 SING N N 66 1FA O38 C39 SING N N 67 1FA C39 C40 SING N N 68 1FA C39 H391 SING N N 69 1FA C39 H392 SING N N 70 1FA C40 O42 DOUB N N 71 1FA C40 O41 SING N N 72 1FA O41 HO41 SING N N 73 # # 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 1FA SMILES ACDLabs 10.04 "FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5" 1FA SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15" 1FA SMILES CACTVS 3.341 "OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15" 1FA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F" 1FA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F" 1FA InChI InChI 1.03 "InChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39)" 1FA InChIKey InChI 1.03 AKQAEZPFLKFQCZ-UHFFFAOYSA-N # # 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 1FA "SYSTEMATIC NAME" ACDLabs 10.04 "[(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid" 1FA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[7-[2-(3-morpholin-4-ylprop-1-ynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-4-yl]sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]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 1FA "Create component" 2007-06-06 RCSB 1FA "Modify descriptor" 2011-06-04 RCSB 1FA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1FA _pdbx_chem_comp_synonyms.name "{7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##