data_965
# 
_chem_comp.id                                    965 
_chem_comp.name                                  "(3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENYLETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 Cl F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        584.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     965 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PQ6 
_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 
965 O37  O37  O  0 1 N N N 45.928 22.483 41.966 10.703 -1.119 1.149  O37  965 1  
965 C35  C35  C  0 1 N N N 46.006 22.922 43.117 9.527  -0.739 0.625  C35  965 2  
965 O36  O36  O  0 1 N N N 46.154 24.137 43.352 8.961  0.238  1.055  O36  965 3  
965 C34  C34  C  0 1 N N N 45.991 22.048 44.336 8.913  -1.532 -0.501 C34  965 4  
965 C32  C32  C  0 1 Y N N 45.090 20.843 44.120 7.606  -0.901 -0.904 C32  965 5  
965 C31  C31  C  0 1 Y N N 43.729 20.985 44.385 7.582  0.073  -1.886 C31  965 6  
965 C30  C30  C  0 1 Y N N 42.848 19.935 44.145 6.385  0.654  -2.259 C30  965 7  
965 C29  C29  C  0 1 Y N N 43.333 18.734 43.634 5.207  0.263  -1.651 C29  965 8  
965 C28  C28  C  0 1 Y N N 44.691 18.592 43.361 5.228  -0.714 -0.666 C28  965 9  
965 O27  O27  O  0 1 N N N 45.145 17.397 42.893 4.071  -1.101 -0.068 O27  965 10 
965 C26  C26  C  0 1 N N N 44.617 16.843 41.708 3.022  -0.331 -0.659 C26  965 11 
965 C25  C25  C  0 1 N N N 44.920 15.377 41.703 1.685  -0.720 -0.025 C25  965 12 
965 C17  C17  C  0 1 N N N 44.100 14.679 40.630 0.562  0.104  -0.658 C17  965 13 
965 N09  N09  N  0 1 N N N 43.591 13.396 41.119 -0.722 -0.269 -0.050 N09  965 14 
965 C16  C16  C  0 1 N N N 44.504 12.521 41.826 -1.105 -1.562 -0.632 C16  965 15 
965 C18  C18  C  0 1 Y N N 43.883 11.827 42.999 -2.269 -2.134 0.135  C18  965 16 
965 C23  C23  C  0 1 Y N N 43.138 12.498 43.950 -2.050 -2.806 1.323  C23  965 17 
965 C22  C22  C  0 1 Y N N 42.580 11.795 45.015 -3.118 -3.331 2.027  C22  965 18 
965 C21  C21  C  0 1 Y N N 42.742 10.415 45.175 -4.405 -3.185 1.544  C21  965 19 
965 C20  C20  C  0 1 Y N N 43.479 9.662  44.266 -4.624 -2.513 0.356  C20  965 20 
965 C19  C19  C  0 1 Y N N 44.086 10.381 43.132 -3.557 -1.982 -0.346 C19  965 21 
965 CL4  CL4  CL 0 0 N N N 45.046 9.500  41.913 -3.832 -1.137 -1.837 CL4  965 22 
965 C39  C39  C  0 1 N N N 43.672 8.164  44.368 -6.027 -2.353 -0.171 C39  965 23 
965 F41  F41  F  0 1 N N N 43.097 7.617  43.292 -6.936 -2.875 0.756  F41  965 24 
965 F40  F40  F  0 1 N N N 43.146 7.681  45.481 -6.297 -0.996 -0.376 F40  965 25 
965 F42  F42  F  0 1 N N N 44.958 7.854  44.374 -6.151 -3.041 -1.383 F42  965 26 
965 C08  C08  C  0 1 N N N 42.341 12.851 40.595 -1.711 0.713  -0.515 C08  965 27 
965 C07  C07  C  0 1 N N R 41.159 13.837 40.585 -1.494 2.040  0.213  C07  965 28 
965 C01  C01  C  0 1 Y N N 40.117 13.455 39.587 -2.400 3.091  -0.376 C01  965 29 
965 C02  C02  C  0 1 Y N N 39.839 12.122 39.259 -1.858 4.184  -1.027 C02  965 30 
965 C03  C03  C  0 1 Y N N 38.864 11.795 38.318 -2.689 5.147  -1.568 C03  965 31 
965 C04  C04  C  0 1 Y N N 38.142 12.800 37.693 -4.061 5.018  -1.457 C04  965 32 
965 C05  C05  C  0 1 Y N N 38.428 14.125 37.997 -4.602 3.925  -0.807 C05  965 33 
965 C06  C06  C  0 1 Y N N 39.393 14.461 38.949 -3.771 2.959  -0.270 C06  965 34 
965 C10  C10  C  0 1 N N R 40.562 13.938 41.935 -1.815 1.865  1.699  C10  965 35 
965 C15  C15  C  0 1 N N N 40.038 12.811 42.572 -0.885 0.842  2.294  C15  965 36 
965 C14  C14  C  0 1 N N N 39.502 12.905 43.858 0.315  1.202  2.733  C14  965 37 
965 C13  C13  C  0 1 N N N 39.457 14.147 44.489 0.734  2.609  2.639  C13  965 38 
965 C12  C12  C  0 1 N N N 39.978 15.260 43.843 -0.181 3.561  2.488  C12  965 39 
965 C11  C11  C  0 1 N N N 40.530 15.163 42.570 -1.641 3.203  2.417  C11  965 40 
965 C33  C33  C  0 1 Y N N 45.577 19.636 43.605 6.430  -1.299 -0.298 C33  965 41 
965 H37  H37  H  0 1 N N N 45.815 21.557 41.787 11.097 -0.610 1.871  H37  965 42 
965 H341 1H34 H  0 0 N N N 45.707 22.619 45.251 9.592  -1.538 -1.353 H341 965 43 
965 H342 2H34 H  0 0 N N N 47.020 21.746 44.641 8.736  -2.555 -0.170 H342 965 44 
965 H31  H31  H  0 1 N N N 43.346 21.937 44.788 8.502  0.381  -2.362 H31  965 45 
965 H30  H30  H  0 1 N N N 41.772 20.054 44.358 6.369  1.414  -3.025 H30  965 46 
965 H29  H29  H  0 1 N N N 42.642 17.895 43.446 4.272  0.717  -1.942 H29  965 47 
965 H261 1H26 H  0 0 N N N 44.983 17.361 40.791 3.210  0.729  -0.489 H261 965 48 
965 H262 2H26 H  0 0 N N N 43.531 17.058 41.579 2.987  -0.527 -1.730 H262 965 49 
965 H251 1H25 H  0 0 N N N 44.772 14.917 42.708 1.497  -1.780 -0.195 H251 965 50 
965 H252 2H25 H  0 0 N N N 46.011 15.177 41.591 1.719  -0.524 1.046  H252 965 51 
965 H171 1H17 H  0 0 N N N 44.675 14.561 39.682 0.749  1.165  -0.488 H171 965 52 
965 H172 2H17 H  0 0 N N N 43.280 15.330 40.248 0.527  -0.091 -1.730 H172 965 53 
965 H161 1H16 H  0 0 N N N 45.420 13.076 42.136 -1.391 -1.421 -1.674 H161 965 54 
965 H162 2H16 H  0 0 N N N 44.961 11.782 41.128 -0.261 -2.249 -0.577 H162 965 55 
965 H23  H23  H  0 1 N N N 42.990 13.587 43.860 -1.045 -2.921 1.701  H23  965 56 
965 H22  H22  H  0 1 N N N 41.987 12.352 45.760 -2.946 -3.856 2.955  H22  965 57 
965 H21  H21  H  0 1 N N N 42.278 9.909  46.038 -5.238 -3.596 2.094  H21  965 58 
965 H081 1H08 H  0 0 N N N 42.064 11.922 41.146 -1.595 0.864  -1.589 H081 965 59 
965 H082 2H08 H  0 0 N N N 42.501 12.430 39.575 -2.715 0.344  -0.307 H082 965 60 
965 H07  H07  H  0 1 N N N 41.560 14.833 40.284 -0.455 2.351  0.100  H07  965 61 
965 H02  H02  H  0 1 N N N 40.401 11.311 39.753 -0.787 4.284  -1.114 H02  965 62 
965 H03  H03  H  0 1 N N N 38.664 10.740 38.068 -2.267 6.001  -2.076 H03  965 63 
965 H04  H04  H  0 1 N N N 37.352 12.549 36.965 -4.710 5.771  -1.879 H04  965 64 
965 H05  H05  H  0 1 N N N 37.879 14.925 37.473 -5.674 3.824  -0.720 H05  965 65 
965 H06  H06  H  0 1 N N N 39.583 15.519 39.197 -4.194 2.105  0.238  H06  965 66 
965 H10  H10  H  0 1 N N N 40.152 12.946 41.633 -2.845 1.526  1.809  H10  965 67 
965 H15  H15  H  0 1 N N N 40.048 11.837 42.054 -1.196 -0.190 2.364  H15  965 68 
965 H14  H14  H  0 1 N N N 39.118 12.007 44.370 0.981  0.465  3.157  H14  965 69 
965 H13  H13  H  0 1 N N N 39.012 14.248 45.493 1.781  2.867  2.691  H13  965 70 
965 H12  H12  H  0 1 N N N 39.953 16.239 44.350 0.125  4.595  2.416  H12  965 71 
965 H111 1H11 H  0 0 N N N 40.019 15.896 41.904 -2.178 3.979  1.871  H111 965 72 
965 H112 2H11 H  0 0 N N N 41.565 15.576 42.599 -2.045 3.127  3.426  H112 965 73 
965 H33  H33  H  0 1 N N N 46.652 19.508 43.393 6.449  -2.060 0.468  H33  965 74 
# 
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 
965 O37 C35  SING N N 1  
965 O37 H37  SING N N 2  
965 C35 O36  DOUB N N 3  
965 C35 C34  SING N N 4  
965 C34 C32  SING N N 5  
965 C34 H341 SING N N 6  
965 C34 H342 SING N N 7  
965 C32 C31  DOUB Y N 8  
965 C32 C33  SING Y N 9  
965 C31 C30  SING Y N 10 
965 C31 H31  SING N N 11 
965 C30 C29  DOUB Y N 12 
965 C30 H30  SING N N 13 
965 C29 C28  SING Y N 14 
965 C29 H29  SING N N 15 
965 C28 O27  SING N N 16 
965 C28 C33  DOUB Y N 17 
965 O27 C26  SING N N 18 
965 C26 C25  SING N N 19 
965 C26 H261 SING N N 20 
965 C26 H262 SING N N 21 
965 C25 C17  SING N N 22 
965 C25 H251 SING N N 23 
965 C25 H252 SING N N 24 
965 C17 N09  SING N N 25 
965 C17 H171 SING N N 26 
965 C17 H172 SING N N 27 
965 N09 C16  SING N N 28 
965 N09 C08  SING N N 29 
965 C16 C18  SING N N 30 
965 C16 H161 SING N N 31 
965 C16 H162 SING N N 32 
965 C18 C23  DOUB Y N 33 
965 C18 C19  SING Y N 34 
965 C23 C22  SING Y N 35 
965 C23 H23  SING N N 36 
965 C22 C21  DOUB Y N 37 
965 C22 H22  SING N N 38 
965 C21 C20  SING Y N 39 
965 C21 H21  SING N N 40 
965 C20 C19  DOUB Y N 41 
965 C20 C39  SING N N 42 
965 C19 CL4  SING N N 43 
965 C39 F41  SING N N 44 
965 C39 F40  SING N N 45 
965 C39 F42  SING N N 46 
965 C08 C07  SING N N 47 
965 C08 H081 SING N N 48 
965 C08 H082 SING N N 49 
965 C07 C01  SING N N 50 
965 C07 C10  SING N N 51 
965 C07 H07  SING N N 52 
965 C01 C02  DOUB Y N 53 
965 C01 C06  SING Y N 54 
965 C02 C03  SING Y N 55 
965 C02 H02  SING N N 56 
965 C03 C04  DOUB Y N 57 
965 C03 H03  SING N N 58 
965 C04 C05  SING Y N 59 
965 C04 H04  SING N N 60 
965 C05 C06  DOUB Y N 61 
965 C05 H05  SING N N 62 
965 C06 H06  SING N N 63 
965 C10 C15  SING N N 64 
965 C10 C11  SING N N 65 
965 C10 H10  SING N N 66 
965 C15 C14  DOUB N N 67 
965 C15 H15  SING N N 68 
965 C14 C13  SING N N 69 
965 C14 H14  SING N N 70 
965 C13 C12  DOUB N N 71 
965 C13 H13  SING N N 72 
965 C12 C11  SING N N 73 
965 C12 H12  SING N N 74 
965 C11 H111 SING N N 75 
965 C11 H112 SING N N 76 
965 C33 H33  SING N N 77 
# 
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 
965 SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1Cl)CN(CC(c2ccccc2)C3C=CC=CC3)CCCOc4cc(ccc4)CC(=O)O 
965 InChI            InChI                1.02b 
InChI=1/C33H33ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-13,15-17,20,26,29H,9,14,18-19,21-23H2,(H,39,40)/t26-,29-/m0/s1/f/h39H 
965 InChIKey         InChI                1.02b TTYSVMYFKWDORN-UHCVVBKVDS 
965 SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1cccc(OCCCN(C[C@H]([C@@H]2CC=CC=C2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1 
965 SMILES           CACTVS               3.341 OC(=O)Cc1cccc(OCCCN(C[CH]([CH]2CC=CC=C2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1 
965 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@H](C[N@](CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)C4CC=CC=C4 
965 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(CN(CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)C4CC=CC=C4 
# 
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 
965 "SYSTEMATIC NAME" ACDLabs              10.04 "{3-[3-([2-chloro-3-(trifluoromethyl)benzyl]{(2R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-2-phenylethyl}amino)propoxy]phenyl}acetic acid"       
965 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-(1-cyclohexa-2,4-dienyl)-2-phenyl-ethyl]amino]propoxy]phenyl]ethanoic acid" 
# 
