data_FEX
# 
_chem_comp.id                                    FEX 
_chem_comp.name                                  
;METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FEXARAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-20 
_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                        498.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FEX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OSH 
_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 
FEX C26  C26  C 0 1 N N N 4.462  33.126 58.467 5.025  -1.810 7.777  C26  FEX 1  
FEX O2   O2   O 0 1 N N N 4.343  32.406 57.242 4.606  -1.273 6.518  O2   FEX 2  
FEX C25  C25  C 0 1 N N N 5.225  32.871 56.130 3.366  -0.699 6.507  C25  FEX 3  
FEX O3   O3   O 0 1 N N N 6.053  33.961 56.397 2.608  -0.611 7.462  O3   FEX 4  
FEX C24  C24  C 0 1 N N N 5.059  32.100 54.910 3.079  -0.184 5.115  C24  FEX 5  
FEX C23  C23  C 0 1 N N N 5.354  32.597 53.685 1.689  0.452  5.005  C23  FEX 6  
FEX C21  C21  C 0 1 Y N N 5.918  32.416 52.530 1.396  0.955  3.632  C21  FEX 7  
FEX C20  C20  C 0 1 Y N N 6.873  33.105 51.681 1.726  2.265  3.285  C20  FEX 8  
FEX C19  C19  C 0 1 Y N N 7.262  32.506 50.454 1.452  2.737  2.001  C19  FEX 9  
FEX C18  C18  C 0 1 Y N N 6.704  31.217 50.032 0.847  1.898  1.065  C18  FEX 10 
FEX C17  C17  C 0 1 Y N N 5.751  30.485 50.806 0.540  0.621  1.448  C17  FEX 11 
FEX C22  C22  C 0 1 Y N N 5.354  31.099 52.083 0.792  0.116  2.695  C22  FEX 12 
FEX N2   N2   N 0 1 N N N 5.069  29.139 50.410 -0.087 -0.251 0.475  N2   FEX 13 
FEX C15  C15  C 0 1 N N N 5.996  28.219 50.747 0.271  -1.676 0.540  C15  FEX 14 
FEX C12  C12  C 0 1 Y N N 6.088  27.547 52.091 1.755  -1.887 0.445  C12  FEX 15 
FEX C13  C13  C 0 1 Y N N 7.316  26.983 52.436 2.488  -1.195 -0.511 C13  FEX 16 
FEX C14  C14  C 0 1 Y N N 7.517  26.346 53.691 3.866  -1.391 -0.599 C14  FEX 17 
FEX C9   C9   C 0 1 Y N N 6.487  26.245 54.675 4.501  -2.278 0.271  C9   FEX 18 
FEX C10  C10  C 0 1 Y N N 5.203  26.854 54.283 3.758  -2.969 1.227  C10  FEX 19 
FEX C11  C11  C 0 1 Y N N 5.003  27.483 53.040 2.380  -2.773 1.315  C11  FEX 20 
FEX C6   C6   C 0 1 Y N N 6.464  25.781 55.788 5.931  -2.482 0.179  C6   FEX 21 
FEX C7   C7   C 0 1 Y N N 5.283  25.107 56.448 6.577  -2.346 -1.049 C7   FEX 22 
FEX C8   C8   C 0 1 Y N N 5.343  24.630 57.808 7.955  -2.543 -1.138 C8   FEX 23 
FEX C1   C1   C 0 1 Y N N 6.562  24.739 58.611 8.687  -2.876 0.001  C1   FEX 24 
FEX C4   C4   C 0 1 Y N N 7.751  25.408 57.948 8.041  -3.012 1.230  C4   FEX 25 
FEX C5   C5   C 0 1 Y N N 7.692  25.883 56.590 6.663  -2.814 1.319  C5   FEX 26 
FEX N1   N1   N 0 1 N N N 6.430  24.196 60.066 10.080 -3.075 -0.089 N1   FEX 27 
FEX C2   C2   C 0 1 N N N 5.205  23.578 60.631 10.860 -2.361 -1.081 C2   FEX 28 
FEX C3   C3   C 0 1 N N N 7.870  24.497 60.751 10.752 -3.984 0.817  C3   FEX 29 
FEX C16  C16  C 0 1 N N N 3.918  28.794 49.807 -0.922 0.262  -0.538 C16  FEX 30 
FEX O1   O1   O 0 1 N N N 3.424  28.031 50.086 -1.267 1.440  -0.661 O1   FEX 31 
FEX C27  C27  C 0 1 Y N N 2.637  29.661 49.561 -1.392 -0.718 -1.572 C27  FEX 32 
FEX C28  C28  C 0 1 Y N N 2.142  30.488 50.758 -2.714 -1.349 -1.129 C28  FEX 33 
FEX C29  C29  C 0 1 Y N N 0.862  31.359 50.514 -3.278 -2.284 -2.196 C29  FEX 34 
FEX C30  C30  C 0 1 Y N N 0.421  31.335 49.033 -3.417 -1.582 -3.544 C30  FEX 35 
FEX C31  C31  C 0 1 Y N N 1.591  31.514 47.998 -2.098 -0.957 -3.989 C31  FEX 36 
FEX C32  C32  C 0 1 Y N N 2.830  30.633 48.288 -1.531 -0.019 -2.927 C32  FEX 37 
FEX H261 1H26 H 0 0 N N N 4.304  34.215 58.286 6.071  -2.120 7.712  H261 FEX 38 
FEX H262 2H26 H 0 0 N N N 3.804  32.779 59.297 4.396  -2.666 8.036  H262 FEX 39 
FEX H263 3H26 H 0 0 N N N 5.525  33.133 58.802 4.922  -1.040 8.544  H263 FEX 40 
FEX H241 1H24 H 0 0 N N N 4.004  31.741 54.881 3.847  0.556  4.860  H241 FEX 41 
FEX H242 2H24 H 0 0 N N N 5.630  31.150 55.033 3.158  -1.025 4.416  H242 FEX 42 
FEX H231 1H23 H 0 0 N N N 5.862  33.542 53.989 1.605  1.272  5.735  H231 FEX 43 
FEX H232 2H23 H 0 0 N N N 4.327  32.866 53.346 0.928  -0.282 5.310  H232 FEX 44 
FEX H20  H20  H 0 1 N N N 7.302  34.080 51.967 2.198  2.925  4.008  H20  FEX 45 
FEX H19  H19  H 0 1 N N N 7.997  33.041 49.829 1.708  3.757  1.731  H19  FEX 46 
FEX H18  H18  H 0 1 N N N 7.020  30.771 49.074 0.638  2.277  0.067  H18  FEX 47 
FEX H22  H22  H 0 1 N N N 4.624  30.565 52.714 0.535  -0.905 2.968  H22  FEX 48 
FEX H151 1H15 H 0 0 N N N 6.993  28.677 50.546 -0.245 -2.191 -0.277 H151 FEX 49 
FEX H152 2H15 H 0 0 N N N 5.938  27.408 49.984 -0.124 -2.078 1.479  H152 FEX 50 
FEX H13  H13  H 0 1 N N N 8.140  27.042 51.706 2.002  -0.502 -1.193 H13  FEX 51 
FEX H14  H14  H 0 1 N N N 8.508  25.914 53.909 4.432  -0.844 -1.349 H14  FEX 52 
FEX H10  H10  H 0 1 N N N 4.336  26.838 54.964 4.238  -3.665 1.912  H10  FEX 53 
FEX H11  H11  H 0 1 N N N 4.015  27.918 52.814 1.808  -3.314 2.065  H11  FEX 54 
FEX H7   H7   H 0 1 N N N 4.331  24.956 55.911 6.020  -2.087 -1.947 H7   FEX 55 
FEX H8   H8   H 0 1 N N N 4.438  24.173 58.243 8.448  -2.435 -2.101 H8   FEX 56 
FEX H4   H4   H 0 1 N N N 8.706  25.556 58.480 8.602  -3.271 2.125  H4   FEX 57 
FEX H5   H5   H 0 1 N N N 8.602  26.332 56.157 6.173  -2.925 2.284  H5   FEX 58 
FEX H21  1H2  H 0 1 N N N 4.921  22.743 59.949 11.889 -2.240 -0.733 H21  FEX 59 
FEX H22A 2H2  H 0 0 N N N 5.111  23.190 61.672 10.431 -1.371 -1.259 H22A FEX 60 
FEX H23  3H2  H 0 1 N N N 4.377  24.311 60.484 10.869 -2.914 -2.024 H23  FEX 61 
FEX H31A 1H3  H 0 0 N N N 8.186  25.565 60.692 10.983 -4.922 0.305  H31A FEX 62 
FEX H32A 2H3  H 0 0 N N N 7.776  24.109 61.792 10.113 -4.202 1.677  H32A FEX 63 
FEX H33  3H3  H 0 1 N N N 8.737  24.079 60.188 11.684 -3.540 1.176  H33  FEX 64 
FEX H28  H28  H 0 1 N N N 2.670  30.458 51.726 -3.449 -0.564 -0.909 H28  FEX 65 
FEX H29  H29  H 0 1 N N N 0.043  30.962 51.132 -4.254 -2.664 -1.875 H29  FEX 66 
FEX H30  H30  H 0 1 N N N -0.053 30.361 48.839 -4.184 -0.802 -3.471 H30  FEX 67 
FEX H31  H31  H 0 1 N N N 1.208  31.244 47.003 -1.371 -1.751 -4.200 H31  FEX 68 
FEX H32  H32  H 0 1 N N N 3.684  31.296 48.488 -0.556 0.360  -3.255 H32  FEX 69 
FEX HC1  HC1  H 0 1 N N N 1.853  28.913 49.374 -0.624 -1.497 -1.643 HC1  FEX 70 
FEX HC2  HC2  H 0 1 N N N 2.991  29.993 47.408 -2.185 0.858  -2.830 HC2  FEX 71 
FEX HC3  HC3  H 0 1 N N N 1.920  32.561 48.065 -2.249 -0.406 -4.925 HC3  FEX 72 
FEX HC4  HC4  H 0 1 N N N -0.256 32.190 48.893 -3.759 -2.298 -4.299 HC4  FEX 73 
FEX HC5  HC5  H 0 1 N N N 1.100  32.399 50.783 -2.617 -3.153 -2.304 HC5  FEX 74 
FEX HC6  HC6  H 0 1 N N N 2.434  30.664 51.804 -2.569 -1.905 -0.195 HC6  FEX 75 
# 
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 
FEX C26 O2   SING N N 1  
FEX C26 H261 SING N N 2  
FEX C26 H262 SING N N 3  
FEX C26 H263 SING N N 4  
FEX O2  C25  SING N N 5  
FEX C25 O3   DOUB N N 6  
FEX C25 C24  SING N N 7  
FEX C24 C23  SING N N 8  
FEX C24 H241 SING N N 9  
FEX C24 H242 SING N N 10 
FEX C23 C21  SING N N 11 
FEX C23 H231 SING N N 12 
FEX C23 H232 SING N N 13 
FEX C21 C20  DOUB Y N 14 
FEX C21 C22  SING Y N 15 
FEX C20 C19  SING Y N 16 
FEX C20 H20  SING N N 17 
FEX C19 C18  DOUB Y N 18 
FEX C19 H19  SING N N 19 
FEX C18 C17  SING Y N 20 
FEX C18 H18  SING N N 21 
FEX C17 C22  DOUB Y N 22 
FEX C17 N2   SING N N 23 
FEX C22 H22  SING N N 24 
FEX N2  C15  SING N N 25 
FEX N2  C16  SING N N 26 
FEX C15 C12  SING N N 27 
FEX C15 H151 SING N N 28 
FEX C15 H152 SING N N 29 
FEX C12 C13  DOUB Y N 30 
FEX C12 C11  SING Y N 31 
FEX C13 C14  SING Y N 32 
FEX C13 H13  SING N N 33 
FEX C14 C9   DOUB Y N 34 
FEX C14 H14  SING N N 35 
FEX C9  C10  SING Y N 36 
FEX C9  C6   SING N N 37 
FEX C10 C11  DOUB Y N 38 
FEX C10 H10  SING N N 39 
FEX C11 H11  SING N N 40 
FEX C6  C7   DOUB Y N 41 
FEX C6  C5   SING Y N 42 
FEX C7  C8   SING Y N 43 
FEX C7  H7   SING N N 44 
FEX C8  C1   DOUB Y N 45 
FEX C8  H8   SING N N 46 
FEX C1  C4   SING Y N 47 
FEX C1  N1   SING N N 48 
FEX C4  C5   DOUB Y N 49 
FEX C4  H4   SING N N 50 
FEX C5  H5   SING N N 51 
FEX N1  C2   SING N N 52 
FEX N1  C3   SING N N 53 
FEX C2  H21  SING N N 54 
FEX C2  H22A SING N N 55 
FEX C2  H23  SING N N 56 
FEX C3  H31A SING N N 57 
FEX C3  H32A SING N N 58 
FEX C3  H33  SING N N 59 
FEX C16 O1   DOUB N N 60 
FEX C16 C27  SING N N 61 
FEX C27 C28  SING N N 62 
FEX C27 C32  SING N N 63 
FEX C28 C29  SING N N 64 
FEX C28 H28  SING N N 65 
FEX C29 C30  SING N N 66 
FEX C29 H29  SING N N 67 
FEX C30 C31  SING N N 68 
FEX C30 H30  SING N N 69 
FEX C31 C32  SING N N 70 
FEX C31 H31  SING N N 71 
FEX C32 H32  SING N N 72 
FEX HC1 C27  SING N N 73 
FEX HC2 C32  SING N N 74 
FEX HC3 C31  SING N N 75 
FEX HC4 C30  SING N N 76 
FEX HC5 C29  SING N N 77 
FEX HC6 C28  SING N N 78 
# 
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 
FEX SMILES           ACDLabs              10.04 O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4                                                                                                                           
FEX InChI            InChI                1.02b InChI=1/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3 
FEX InChIKey         InChI                1.02b GXGGBYHHVMOCJL-UHFFFAOYAI                                                                                                                                                               
FEX SMILES_CANONICAL CACTVS               3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4                                                                                                                           
FEX SMILES           CACTVS               3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4                                                                                                                           
FEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4                                                                                                                           
FEX SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4                                                                                                                           
# 
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 
FEX "SYSTEMATIC NAME" ACDLabs              10.04 
;methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate
;
FEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 3-[3-[cyclohexylcarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]propanoate"  
# 
