data_LX2 # _chem_comp.id LX2 _chem_comp.name "[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H32 Cl F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 621.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX2 _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 3FC6 _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 LX2 F40 F40 F 0 1 N N N 64.252 44.126 19.061 -1.785 6.008 0.561 F40 LX2 1 LX2 C37 C37 C 0 1 N N N 63.258 44.989 19.168 -1.156 4.837 0.124 C37 LX2 2 LX2 F38 F38 F 0 1 N N N 62.668 45.076 17.980 -0.392 5.115 -1.014 F38 LX2 3 LX2 F39 F39 F 0 1 N N N 63.752 46.163 19.505 -0.322 4.350 1.137 F39 LX2 4 LX2 C34 C34 C 0 1 Y N N 62.311 44.499 20.239 -2.197 3.801 -0.211 C34 LX2 5 LX2 C35 C35 C 0 1 Y N N 61.471 43.311 19.990 -1.813 2.572 -0.716 C35 LX2 6 LX2 CL36 CL36 CL 0 0 N N N 61.612 42.545 18.386 -0.131 2.223 -0.965 CL36 LX2 7 LX2 C33 C33 C 0 1 Y N N 62.216 45.106 21.473 -3.537 4.076 -0.007 C33 LX2 8 LX2 C32 C32 C 0 1 Y N N 61.336 44.590 22.425 -4.492 3.126 -0.314 C32 LX2 9 LX2 C31 C31 C 0 1 Y N N 60.538 43.471 22.186 -4.109 1.900 -0.824 C31 LX2 10 LX2 C30 C30 C 0 1 Y N N 60.603 42.824 20.962 -2.770 1.621 -1.023 C30 LX2 11 LX2 C29 C29 C 0 1 N N N 59.733 41.611 20.698 -2.353 0.282 -1.574 C29 LX2 12 LX2 N14 N14 N 0 1 N N N 59.693 40.676 21.823 -2.115 -0.651 -0.465 N14 LX2 13 LX2 C15 C15 C 0 1 N N N 60.933 39.939 22.072 -3.310 -0.780 0.380 C15 LX2 14 LX2 C16 C16 C 0 1 N N N 61.043 39.522 23.550 -4.367 -1.608 -0.353 C16 LX2 15 LX2 C23 C23 C 0 1 Y N N 61.274 40.695 24.427 -3.849 -3.006 -0.569 C23 LX2 16 LX2 C24 C24 C 0 1 Y N N 60.457 40.901 25.537 -3.676 -3.489 -1.853 C24 LX2 17 LX2 C25 C25 C 0 1 Y N N 60.676 42.003 26.366 -3.200 -4.772 -2.051 C25 LX2 18 LX2 C26 C26 C 0 1 Y N N 61.709 42.893 26.086 -2.898 -5.572 -0.965 C26 LX2 19 LX2 C27 C27 C 0 1 Y N N 62.531 42.676 24.981 -3.070 -5.089 0.319 C27 LX2 20 LX2 C28 C28 C 0 1 Y N N 62.319 41.575 24.158 -3.541 -3.804 0.517 C28 LX2 21 LX2 C17 C17 C 0 1 Y N N 62.168 38.551 23.692 -5.626 -1.661 0.474 C17 LX2 22 LX2 C18 C18 C 0 1 Y N N 63.257 38.609 22.826 -6.847 -1.372 -0.107 C18 LX2 23 LX2 C19 C19 C 0 1 Y N N 64.305 37.700 22.939 -8.002 -1.421 0.651 C19 LX2 24 LX2 C20 C20 C 0 1 Y N N 64.274 36.703 23.912 -7.936 -1.758 1.990 C20 LX2 25 LX2 C21 C21 C 0 1 Y N N 63.182 36.638 24.774 -6.715 -2.048 2.571 C21 LX2 26 LX2 C22 C22 C 0 1 Y N N 62.131 37.554 24.657 -5.561 -2.003 1.811 C22 LX2 27 LX2 C13 C13 C 0 1 N N N 58.478 39.878 21.911 -0.950 -0.240 0.329 C13 LX2 28 LX2 C12 C12 C 0 1 N N N 57.283 40.813 22.059 0.332 -0.589 -0.428 C12 LX2 29 LX2 C11 C11 C 0 1 N N N 56.723 40.638 23.464 1.545 -0.276 0.451 C11 LX2 30 LX2 O10 O10 O 0 1 N N N 55.609 41.479 23.766 2.743 -0.488 -0.298 O10 LX2 31 LX2 C9 C9 C 0 1 Y N N 55.055 41.368 25.019 3.920 -0.254 0.341 C9 LX2 32 LX2 C8 C8 C 0 1 Y N N 53.688 41.211 25.175 5.135 -0.440 -0.329 C8 LX2 33 LX2 C44 C44 C 0 1 Y N N 53.075 41.088 26.391 6.348 -0.196 0.338 C44 LX2 34 LX2 C43 C43 C 0 1 Y N N 53.921 41.128 27.558 6.327 0.232 1.663 C43 LX2 35 LX2 C42 C42 C 0 1 Y N N 55.303 41.286 27.418 5.124 0.412 2.310 C42 LX2 36 LX2 C41 C41 C 0 1 Y N N 55.868 41.405 26.150 3.924 0.176 1.654 C41 LX2 37 LX2 C7 C7 C 0 1 Y N N 52.774 41.169 24.145 5.495 -0.869 -1.682 C7 LX2 38 LX2 C6 C6 C 0 1 Y N N 51.565 41.000 24.806 6.835 -0.859 -1.753 C6 LX2 39 LX2 N5 N5 N 0 1 Y N N 51.760 40.969 26.151 7.363 -0.459 -0.554 N5 LX2 40 LX2 C4 C4 C 0 1 N N N 50.712 40.802 27.155 8.793 -0.331 -0.265 C4 LX2 41 LX2 C2 C2 C 0 1 N N N 50.511 39.317 27.348 9.289 -1.597 0.386 C2 LX2 42 LX2 O1 O1 O 0 1 N N N 49.601 38.935 28.097 10.579 -1.707 0.742 O1 LX2 43 LX2 O3 O3 O 0 1 N N N 51.268 38.532 26.738 8.526 -2.512 0.586 O3 LX2 44 LX2 H33 H33 H 0 1 N N N 62.818 45.974 21.701 -3.836 5.034 0.392 H33 LX2 45 LX2 H32 H32 H 0 1 N N N 61.270 45.077 23.387 -5.538 3.342 -0.155 H32 LX2 46 LX2 H31 H31 H 0 1 N N N 59.870 43.109 22.954 -4.857 1.157 -1.064 H31 LX2 47 LX2 H29 H29 H 0 1 N N N 58.708 41.958 20.502 -3.143 -0.109 -2.216 H29 LX2 48 LX2 H29A H29A H 0 0 N N N 60.166 41.076 19.840 -1.437 0.397 -2.154 H29A LX2 49 LX2 H15 H15 H 0 1 N N N 60.943 39.036 21.445 -3.043 -1.275 1.314 H15 LX2 50 LX2 H15A H15A H 0 0 N N N 61.784 40.592 21.828 -3.710 0.211 0.596 H15A LX2 51 LX2 H16 H16 H 0 1 N N N 60.095 39.057 23.859 -4.585 -1.148 -1.317 H16 LX2 52 LX2 H24 H24 H 0 1 N N N 59.656 40.210 25.756 -3.912 -2.864 -2.701 H24 LX2 53 LX2 H25 H25 H 0 1 N N N 60.043 42.165 27.226 -3.065 -5.149 -3.054 H25 LX2 54 LX2 H26 H26 H 0 1 N N N 61.873 43.749 26.723 -2.526 -6.574 -1.119 H26 LX2 55 LX2 H27 H27 H 0 1 N N N 63.334 43.364 24.764 -2.834 -5.714 1.167 H27 LX2 56 LX2 H28 H28 H 0 1 N N N 62.965 41.403 23.310 -3.671 -3.426 1.520 H28 LX2 57 LX2 H18 H18 H 0 1 N N N 63.289 39.368 22.058 -6.898 -1.109 -1.153 H18 LX2 58 LX2 H19 H19 H 0 1 N N N 65.148 37.768 22.268 -8.955 -1.195 0.198 H19 LX2 59 LX2 H20 H20 H 0 1 N N N 65.083 35.993 23.996 -8.838 -1.796 2.583 H20 LX2 60 LX2 H21 H21 H 0 1 N N N 63.146 35.875 25.538 -6.663 -2.311 3.617 H21 LX2 61 LX2 H22 H22 H 0 1 N N N 61.284 37.485 25.323 -4.607 -2.233 2.264 H22 LX2 62 LX2 H13 H13 H 0 1 N N N 58.365 39.274 20.999 -0.989 0.836 0.501 H13 LX2 63 LX2 H13A H13A H 0 0 N N N 58.536 39.207 22.780 -0.960 -0.761 1.286 H13A LX2 64 LX2 H12 H12 H 0 1 N N N 57.600 41.855 21.907 0.329 -1.650 -0.679 H12 LX2 65 LX2 H12A H12A H 0 0 N N N 56.515 40.574 21.309 0.386 0.001 -1.344 H12A LX2 66 LX2 H11 H11 H 0 1 N N N 56.394 39.593 23.568 1.499 0.763 0.776 H11 LX2 67 LX2 H11A H11A H 0 0 N N N 57.527 40.916 24.161 1.540 -0.930 1.323 H11A LX2 68 LX2 H43 H43 H 0 1 N N N 53.486 41.036 28.542 7.254 0.423 2.183 H43 LX2 69 LX2 H42 H42 H 0 1 N N N 55.934 41.316 28.294 5.115 0.744 3.337 H42 LX2 70 LX2 H41 H41 H 0 1 N N N 56.936 41.526 26.044 2.989 0.326 2.174 H41 LX2 71 LX2 H7 H7 H 0 1 N N N 52.954 41.248 23.083 4.812 -1.142 -2.473 H7 LX2 72 LX2 H6 H6 H 0 1 N N N 50.605 40.906 24.320 7.412 -1.128 -2.626 H6 LX2 73 LX2 H4 H4 H 0 1 N N N 51.015 41.271 28.103 9.338 -0.162 -1.194 H4 LX2 74 LX2 H4A H4A H 0 1 N N N 49.778 41.282 26.827 8.953 0.511 0.409 H4A LX2 75 LX2 HO1 HO1 H 0 1 N N N 49.587 37.985 28.120 10.850 -2.538 1.155 HO1 LX2 76 # 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 LX2 F40 C37 SING N N 1 LX2 F38 C37 SING N N 2 LX2 C37 F39 SING N N 3 LX2 C37 C34 SING N N 4 LX2 C35 C34 DOUB Y N 5 LX2 C34 C33 SING Y N 6 LX2 CL36 C35 SING N N 7 LX2 C35 C30 SING Y N 8 LX2 C33 C32 DOUB Y N 9 LX2 C33 H33 SING N N 10 LX2 C31 C32 SING Y N 11 LX2 C32 H32 SING N N 12 LX2 C30 C31 DOUB Y N 13 LX2 C31 H31 SING N N 14 LX2 C29 C30 SING N N 15 LX2 C29 N14 SING N N 16 LX2 C29 H29 SING N N 17 LX2 C29 H29A SING N N 18 LX2 N14 C13 SING N N 19 LX2 N14 C15 SING N N 20 LX2 C15 C16 SING N N 21 LX2 C15 H15 SING N N 22 LX2 C15 H15A SING N N 23 LX2 C16 C17 SING N N 24 LX2 C16 C23 SING N N 25 LX2 C16 H16 SING N N 26 LX2 C28 C23 DOUB Y N 27 LX2 C23 C24 SING Y N 28 LX2 C24 C25 DOUB Y N 29 LX2 C24 H24 SING N N 30 LX2 C26 C25 SING Y N 31 LX2 C25 H25 SING N N 32 LX2 C27 C26 DOUB Y N 33 LX2 C26 H26 SING N N 34 LX2 C28 C27 SING Y N 35 LX2 C27 H27 SING N N 36 LX2 C28 H28 SING N N 37 LX2 C18 C17 DOUB Y N 38 LX2 C17 C22 SING Y N 39 LX2 C18 C19 SING Y N 40 LX2 C18 H18 SING N N 41 LX2 C19 C20 DOUB Y N 42 LX2 C19 H19 SING N N 43 LX2 C20 C21 SING Y N 44 LX2 C20 H20 SING N N 45 LX2 C22 C21 DOUB Y N 46 LX2 C21 H21 SING N N 47 LX2 C22 H22 SING N N 48 LX2 C13 C12 SING N N 49 LX2 C13 H13 SING N N 50 LX2 C13 H13A SING N N 51 LX2 C12 C11 SING N N 52 LX2 C12 H12 SING N N 53 LX2 C12 H12A SING N N 54 LX2 C11 O10 SING N N 55 LX2 C11 H11 SING N N 56 LX2 C11 H11A SING N N 57 LX2 O10 C9 SING N N 58 LX2 C9 C8 DOUB Y N 59 LX2 C9 C41 SING Y N 60 LX2 C7 C8 SING Y N 61 LX2 C8 C44 SING Y N 62 LX2 N5 C44 SING Y N 63 LX2 C44 C43 DOUB Y N 64 LX2 C42 C43 SING Y N 65 LX2 C43 H43 SING N N 66 LX2 C41 C42 DOUB Y N 67 LX2 C42 H42 SING N N 68 LX2 C41 H41 SING N N 69 LX2 C7 C6 DOUB Y N 70 LX2 C7 H7 SING N N 71 LX2 C6 N5 SING Y N 72 LX2 C6 H6 SING N N 73 LX2 N5 C4 SING N N 74 LX2 C4 C2 SING N N 75 LX2 C4 H4 SING N N 76 LX2 C4 H4A SING N N 77 LX2 O3 C2 DOUB N N 78 LX2 C2 O1 SING N N 79 LX2 O1 HO1 SING N N 80 # 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 LX2 SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1Cl)CN(CC(c2ccccc2)c3ccccc3)CCCOc4cccc5c4ccn5CC(=O)O" LX2 SMILES_CANONICAL CACTVS 3.341 "OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12" LX2 SMILES CACTVS 3.341 "OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12" LX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5" LX2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CN(CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5" LX2 InChI InChI 1.03 "InChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)" LX2 InChIKey InChI 1.03 RHWNXOWPCIQOAH-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 LX2 "SYSTEMATIC NAME" ACDLabs 10.04 "[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid" LX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-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 LX2 "Create component" 2008-11-24 RCSB LX2 "Modify aromatic_flag" 2011-06-04 RCSB LX2 "Modify descriptor" 2011-06-04 RCSB #