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                    2009-02-06 
_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 Y N 7  
LX2 C35  C30  SING N N 8  
LX2 C33  C32  DOUB Y N 9  
LX2 C33  H33  SING N N 10 
LX2 C31  C32  SING N N 11 
LX2 C32  H32  SING Y N 12 
LX2 C30  C31  DOUB N N 13 
LX2 C31  H31  SING Y 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 N 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 Y 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 N N 46 
LX2 C21  H21  SING Y 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 N N 63 
LX2 C44  C43  DOUB Y N 64 
LX2 C42  C43  SING N N 65 
LX2 C43  H43  SING Y N 66 
LX2 C41  C42  DOUB N N 67 
LX2 C42  H42  SING Y N 68 
LX2 C41  H41  SING Y N 69 
LX2 C7   C6   DOUB N N 70 
LX2 C7   H7   SING Y N 71 
LX2 C6   N5   SING N N 72 
LX2 C6   H6   SING Y 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 InChI            InChI                1.02b 
InChI=1/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)/f/h42H 
LX2 InChIKey         InChI                1.02b RHWNXOWPCIQOAH-UBYUDQPVCF 
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 
# 
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" 
# 
