data_E2M
# 
_chem_comp.id                                    E2M 
_chem_comp.name                                  "cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 F6 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-07 
_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                        617.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E2M 
_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        3E2M 
_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 
E2M O1   O1   O 0 1 N N N -21.568 17.996 -5.259  2.789  -0.175 -0.609 O1   E2M 1  
E2M C1   C1   C 0 1 N N N -17.722 14.687 -5.681  -0.337 3.760  0.841  C1   E2M 2  
E2M C2   C2   C 0 1 Y N N -17.763 16.128 -6.096  -0.794 2.519  0.119  C2   E2M 3  
E2M C3   C3   C 0 1 Y N N -18.508 17.037 -5.365  0.056  1.888  -0.787 C3   E2M 4  
E2M C4   C4   C 0 1 Y N N -20.191 17.839 -3.319  2.321  1.445  -2.297 C4   E2M 5  
E2M C5   C5   C 0 1 Y N N -21.216 18.453 -4.017  2.816  0.199  -1.916 C5   E2M 6  
E2M C6   C6   C 0 1 N N N -22.740 18.498 -5.898  3.313  -1.466 -0.292 C6   E2M 7  
E2M F6   F6   F 0 1 N N N -16.501 14.215 -5.851  0.118  3.415  2.119  F6   E2M 8  
E2M F1   F1   F 0 1 N N N -18.059 14.586 -4.409  0.702  4.362  0.123  F1   E2M 9  
E2M F2   F2   F 0 1 N N N -18.569 13.993 -6.417  -1.406 4.655  0.953  F2   E2M 10 
E2M S    S    S 0 1 N N N -19.372 16.521 -4.001  1.664  2.543  -1.085 S    E2M 11 
E2M C17  C17  C 0 1 Y N N -19.832 18.301 -2.058  2.352  1.821  -3.633 C17  E2M 12 
E2M C16  C16  C 0 1 Y N N -20.502 19.382 -1.497  2.872  0.961  -4.580 C16  E2M 13 
E2M C15  C15  C 0 1 Y N N -21.532 19.999 -2.198  3.363  -0.275 -4.201 C15  E2M 14 
E2M C14  C14  C 0 1 Y N N -21.888 19.534 -3.458  3.336  -0.657 -2.872 C14  E2M 15 
E2M C7   C7   C 0 1 N N N -22.749 18.063 -7.358  3.199  -1.707 1.214  C7   E2M 16 
E2M C12  C12  C 0 1 N N N -23.856 18.801 -8.101  3.644  -3.135 1.537  C12  E2M 17 
E2M C11  C11  C 0 1 N N N -23.605 20.304 -8.102  5.097  -3.327 1.099  C11  E2M 18 
E2M C10  C10  C 0 1 N N N -22.260 20.633 -8.738  5.990  -2.334 1.844  C10  E2M 19 
E2M C13  C13  C 0 1 N N N -22.009 22.136 -8.739  7.422  -2.523 1.413  C13  E2M 20 
E2M O3   O3   O 0 1 N N N -22.396 22.927 -7.610  8.389  -1.755 1.939  O3   E2M 21 
E2M O2   O2   O 0 1 N N N -21.330 22.748 -9.842  7.699  -3.366 0.593  O2   E2M 22 
E2M C9   C9   C 0 1 N N N -21.152 19.895 -7.995  5.545  -0.906 1.521  C9   E2M 23 
E2M C8   C8   C 0 1 N N N -21.403 18.392 -7.994  4.092  -0.714 1.960  C8   E2M 24 
E2M C18  C18  C 0 1 Y N N -18.546 18.372 -5.748  -0.362 0.740  -1.457 C18  E2M 25 
E2M C19  C19  C 0 1 Y N N -17.836 18.792 -6.866  -1.608 0.229  -1.228 C19  E2M 26 
E2M C20  C20  C 0 1 Y N N -17.090 17.875 -7.597  -2.466 0.861  -0.319 C20  E2M 27 
E2M C28  C28  C 0 1 Y N N -17.055 16.546 -7.210  -2.039 2.012  0.357  C28  E2M 28 
E2M C29  C29  C 0 1 N N N -16.249 15.558 -8.000  -2.958 2.695  1.337  C29  E2M 29 
E2M F5   F5   F 0 1 N N N -16.001 16.050 -9.199  -3.716 3.663  0.669  F5   E2M 30 
E2M F4   F4   F 0 1 N N N -15.110 15.322 -7.377  -3.812 1.749  1.913  F4   E2M 31 
E2M F3   F3   F 0 1 N N N -16.928 14.432 -8.118  -2.198 3.309  2.339  F3   E2M 32 
E2M C21  C21  C 0 1 N N N -16.332 18.319 -8.788  -3.806 0.315  -0.071 C21  E2M 33 
E2M C22  C22  C 0 1 N N N -15.873 19.565 -8.859  -4.097 -0.953 -0.434 C22  E2M 34 
E2M C23  C23  C 0 1 N N N -15.117 20.006 -10.047 -5.432 -1.496 -0.187 C23  E2M 35 
E2M O5   O5   O 0 1 N N N -14.358 19.240 -10.617 -6.307 -0.779 0.264  O5   E2M 36 
E2M N    N    N 0 1 N N N -15.315 21.260 -10.443 -5.693 -2.790 -0.458 N    E2M 37 
E2M C27  C27  C 0 1 N N N -14.793 21.768 -11.703 -7.046 -3.342 -0.283 C27  E2M 38 
E2M C26  C26  C 0 1 N N N -13.854 22.903 -11.311 -6.942 -4.623 0.552  C26  E2M 39 
E2M O4   O4   O 0 1 N N N -14.574 23.877 -10.558 -5.973 -5.492 -0.039 O4   E2M 40 
E2M C25  C25  C 0 1 N N N -15.078 23.336 -9.338  -4.648 -4.957 -0.071 C25  E2M 41 
E2M C24  C24  C 0 1 N N N -16.067 22.218 -9.649  -4.636 -3.691 -0.943 C24  E2M 42 
E2M H6   H6   H 0 1 N N N -23.632 18.101 -5.392  2.748  -2.229 -0.827 H6   E2M 43 
E2M H6A  H6A  H 0 1 N N N -22.745 19.597 -5.843  4.361  -1.515 -0.589 H6A  E2M 44 
E2M H17  H17  H 0 1 N N N -19.032 17.820 -1.514  1.969  2.786  -3.931 H17  E2M 45 
E2M H16  H16  H 0 1 N N N -20.223 19.742 -0.518  2.896  1.254  -5.619 H16  E2M 46 
E2M H15  H15  H 0 1 N N N -22.055 20.838 -1.764  3.769  -0.945 -4.945 H15  E2M 47 
E2M H14  H14  H 0 1 N N N -22.688 20.013 -4.004  3.721  -1.623 -2.580 H14  E2M 48 
E2M H7   H7   H 0 1 N N N -22.927 16.979 -7.417  2.163  -1.570 1.526  H7   E2M 49 
E2M H12  H12  H 0 1 N N N -23.889 18.443 -9.141  3.562  -3.307 2.610  H12  E2M 50 
E2M H12A H12A H 0 0 N N N -24.812 18.605 -7.593  3.008  -3.843 1.006  H12A E2M 51 
E2M H11  H11  H 0 1 N N N -24.402 20.799 -8.676  5.414  -4.345 1.329  H11  E2M 52 
E2M H11A H11A H 0 0 N N N -23.597 20.659 -7.061  5.179  -3.155 0.026  H11A E2M 53 
E2M H10  H10  H 0 1 N N N -22.270 20.301 -9.787  5.909  -2.506 2.918  H10  E2M 54 
E2M HO3  HO3  H 0 1 N N N -22.131 23.829 -7.749  9.292  -1.914 1.631  HO3  E2M 55 
E2M H9   H9   H 0 1 N N N -20.192 20.097 -8.492  6.181  -0.198 2.053  H9   E2M 56 
E2M H9A  H9A  H 0 1 N N N -21.131 20.249 -6.954  5.627  -0.734 0.448  H9A  E2M 57 
E2M H8   H8   H 0 1 N N N -20.606 17.897 -7.420  3.775  0.303  1.730  H8   E2M 58 
E2M H8A  H8A  H 0 1 N N N -21.410 18.037 -9.035  4.010  -0.886 3.033  H8A  E2M 59 
E2M H18  H18  H 0 1 N N N -19.126 19.082 -5.178  0.300  0.254  -2.158 H18  E2M 60 
E2M H19  H19  H 0 1 N N N -17.864 19.829 -7.166  -1.931 -0.660 -1.748 H19  E2M 61 
E2M H21  H21  H 0 1 N N N -16.151 17.630 -9.600  -4.560 0.928  0.403  H21  E2M 62 
E2M H22  H22  H 0 1 N N N -16.054 20.254 -8.047  -3.344 -1.565 -0.907 H22  E2M 63 
E2M H27  H27  H 0 1 N N N -14.254 20.982 -12.252 -7.674 -2.617 0.234  H27  E2M 64 
E2M H27A H27A H 0 0 N N N -15.596 22.111 -12.373 -7.477 -3.573 -1.257 H27A E2M 65 
E2M H26  H26  H 0 1 N N N -13.030 22.503 -10.701 -6.634 -4.372 1.567  H26  E2M 66 
E2M H26A H26A H 0 0 N N N -13.445 23.370 -12.219 -7.911 -5.121 0.577  H26A E2M 67 
E2M H25  H25  H 0 1 N N N -14.245 22.934 -8.743  -4.332 -4.707 0.942  H25  E2M 68 
E2M H25A H25A H 0 0 N N N -15.586 24.128 -8.768  -3.966 -5.695 -0.493 H25A E2M 69 
E2M H24  H24  H 0 1 N N N -16.932 22.602 -10.210 -4.828 -3.957 -1.983 H24  E2M 70 
E2M H24A H24A H 0 0 N N N -16.475 21.763 -8.734  -3.668 -3.197 -0.863 H24A E2M 71 
# 
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 
E2M C6  O1   SING N N 1  
E2M O1  C5   SING N N 2  
E2M F2  C1   SING N N 3  
E2M C2  C1   SING Y N 4  
E2M F6  C1   SING N N 5  
E2M C1  F1   SING Y N 6  
E2M C28 C2   DOUB Y N 7  
E2M C2  C3   SING Y N 8  
E2M C18 C3   DOUB N N 9  
E2M C3  S    SING N N 10 
E2M C5  C4   DOUB N N 11 
E2M S   C4   SING N N 12 
E2M C4  C17  SING N N 13 
E2M C5  C14  SING N N 14 
E2M C7  C6   SING Y N 15 
E2M C6  H6   SING N N 16 
E2M C6  H6A  SING N N 17 
E2M C17 C16  DOUB Y N 18 
E2M C17 H17  SING N N 19 
E2M C15 C16  SING Y N 20 
E2M C16 H16  SING N N 21 
E2M C14 C15  DOUB N N 22 
E2M C15 H15  SING N N 23 
E2M C14 H14  SING N N 24 
E2M C12 C7   SING N N 25 
E2M C8  C7   SING N N 26 
E2M C7  H7   SING N N 27 
E2M C11 C12  SING N N 28 
E2M C12 H12  SING N N 29 
E2M C12 H12A SING N N 30 
E2M C10 C11  SING N N 31 
E2M C11 H11  SING N N 32 
E2M C11 H11A SING N N 33 
E2M C13 C10  SING N N 34 
E2M C10 C9   SING N N 35 
E2M C10 H10  SING N N 36 
E2M O2  C13  DOUB N N 37 
E2M C13 O3   SING N N 38 
E2M O3  HO3  SING N N 39 
E2M C9  C8   SING N N 40 
E2M C9  H9   SING N N 41 
E2M C9  H9A  SING N N 42 
E2M C8  H8   SING Y N 43 
E2M C8  H8A  SING N N 44 
E2M C19 C18  SING Y N 45 
E2M C18 H18  SING N N 46 
E2M C20 C19  DOUB Y N 47 
E2M C19 H19  SING Y N 48 
E2M C21 C20  SING Y N 49 
E2M C20 C28  SING N N 50 
E2M C29 C28  SING N N 51 
E2M F5  C29  SING N N 52 
E2M F3  C29  SING N N 53 
E2M C29 F4   SING N N 54 
E2M C22 C21  DOUB N N 55 
E2M C21 H21  SING N E 56 
E2M C23 C22  SING N N 57 
E2M C22 H22  SING N N 58 
E2M O5  C23  DOUB N N 59 
E2M N   C23  SING N N 60 
E2M C27 N    SING N N 61 
E2M N   C24  SING N N 62 
E2M C27 C26  SING N N 63 
E2M C27 H27  SING N N 64 
E2M C27 H27A SING N N 65 
E2M C26 O4   SING N N 66 
E2M C26 H26  SING N N 67 
E2M C26 H26A SING N N 68 
E2M O4  C25  SING N N 69 
E2M C24 C25  SING N N 70 
E2M C25 H25  SING N N 71 
E2M C25 H25A SING N N 72 
E2M C24 H24  SING N N 73 
E2M C24 H24A SING N N 74 
# 
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 
E2M SMILES           ACDLabs              10.04 O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4 
E2M InChI            InChI                1.02b 
InChI=1/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+/f/h38H 
E2M InChIKey         InChI                1.02b AXSOGTWJBSDWJQ-AMGZAWBIDM 
E2M SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F 
E2M SMILES           CACTVS               3.341 OC(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F 
E2M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4 
E2M SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4 
# 
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 
E2M "SYSTEMATIC NAME" ACDLabs              10.04 "cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid" 
E2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[2-[4-[(E)-3-morpholin-4-yl-3-oxo-prop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid"       
# 
