data_3AF
# 
_chem_comp.id                                    3AF 
_chem_comp.name                                  2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H40 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        448.643 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3AF 
_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        2GXE 
_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 
3AF C1  C1  C 0 1 N N N 22.685 34.616 24.140 10.376  -3.407 -0.637 C1  3AF 1  
3AF C2  C2  C 0 1 N N N 21.526 34.486 25.146 9.567   -2.242 -0.062 C2  3AF 2  
3AF C3  C3  C 0 1 N N N 20.879 33.084 25.066 9.224   -1.258 -1.182 C3  3AF 3  
3AF C4  C4  C 0 1 N N R 19.767 32.872 26.120 8.415   -0.093 -0.607 C4  3AF 4  
3AF C5  C5  C 0 1 N N N 18.510 33.711 25.821 8.179   0.952  -1.700 C5  3AF 5  
3AF N6  N6  N 0 1 N N N 19.383 31.463 26.120 7.123   -0.590 -0.117 N6  3AF 6  
3AF C7  C7  C 0 1 N N S 19.821 30.554 26.999 6.673   0.353  0.916  C7  3AF 7  
3AF N8  N8  N 0 1 N N N 20.919 29.988 26.519 6.876   -0.243 2.244  N8  3AF 8  
3AF C9  C9  C 0 1 Y N N 19.239 30.219 28.188 5.210   0.654  0.719  C9  3AF 9  
3AF C12 C12 C 0 1 Y N N 17.956 30.737 28.612 4.792   1.963  0.560  C12 3AF 10 
3AF C13 C13 C 0 1 Y N N 17.324 30.269 29.746 3.454   2.246  0.374  C13 3AF 11 
3AF C10 C10 C 0 1 Y N N 19.889 29.291 29.083 4.290   -0.380 0.704  C10 3AF 12 
3AF C11 C11 C 0 1 Y N N 19.303 28.862 30.245 2.949   -0.111 0.525  C11 3AF 13 
3AF C14 C14 C 0 1 Y N N 17.983 29.303 30.578 2.520   1.208  0.358  C14 3AF 14 
3AF C15 C15 C 0 1 Y N N 17.384 28.713 31.675 1.086   1.503  0.164  C15 3AF 15 
3AF O18 O18 O 0 1 Y N N 17.985 27.787 32.467 0.092   0.595  0.130  O18 3AF 16 
3AF C16 C16 C 0 1 Y N N 15.999 28.850 32.030 0.543   2.741  -0.003 C16 3AF 17 
3AF C17 C17 C 0 1 Y N N 15.780 27.962 33.070 -0.841  2.563  -0.155 C17 3AF 18 
3AF C19 C19 C 0 1 Y N N 17.039 27.314 33.316 -1.082  1.226  -0.063 C19 3AF 19 
3AF C20 C20 C 0 1 Y N N 17.289 26.417 34.339 -2.405  0.578  -0.159 C20 3AF 20 
3AF C23 C23 C 0 1 Y N N 16.276 25.962 35.247 -2.517  -0.810 -0.048 C23 3AF 21 
3AF C24 C24 C 0 1 Y N N 16.626 25.157 36.312 -3.756  -1.409 -0.138 C24 3AF 22 
3AF C21 C21 C 0 1 Y N N 18.637 25.973 34.511 -3.552  1.350  -0.356 C21 3AF 23 
3AF C22 C22 C 0 1 Y N N 18.969 25.215 35.605 -4.785  0.738  -0.451 C22 3AF 24 
3AF C25 C25 C 0 1 Y N N 18.001 24.808 36.592 -4.888  -0.638 -0.339 C25 3AF 25 
3AF C26 C26 C 0 1 N N S 18.392 24.133 37.716 -6.238  -1.299 -0.437 C26 3AF 26 
3AF N27 N27 N 0 1 N N N 19.655 23.876 38.037 -6.243  -2.525 0.373  N27 3AF 27 
3AF N28 N28 N 0 1 N N N 17.576 23.742 38.707 -7.271  -0.380 0.061  N28 3AF 28 
3AF C29 C29 C 0 1 N N R 17.630 22.463 39.419 -8.380  -0.430 -0.901 C29 3AF 29 
3AF C30 C30 C 0 1 N N N 17.139 21.364 38.461 -8.104  0.543  -2.049 C30 3AF 30 
3AF C31 C31 C 0 1 N N N 16.756 22.596 40.689 -9.681  -0.036 -0.199 C31 3AF 31 
3AF C32 C32 C 0 1 N N N 16.714 21.333 41.582 -10.022 -1.079 0.867  C32 3AF 32 
3AF C33 C33 C 0 1 N N N 18.105 20.913 42.100 -11.323 -0.685 1.568  C33 3AF 33 
3AF H34 H34 H 0 1 N N N 23.358 33.752 24.242 9.788   -3.916 -1.400 H34 3AF 34 
3AF H35 H35 H 0 1 N N N 23.243 35.542 24.342 11.296  -3.026 -1.080 H35 3AF 35 
3AF H36 H36 H 0 1 N N N 22.282 34.647 23.117 10.620  -4.108 0.161  H36 3AF 36 
3AF H37 H37 H 0 1 N N N 20.763 35.240 24.903 8.647   -2.623 0.381  H37 3AF 37 
3AF H38 H38 H 0 1 N N N 21.915 34.643 26.163 10.155  -1.733 0.702  H38 3AF 38 
3AF H40 H40 H 0 1 N N N 20.436 32.964 24.066 8.636   -1.767 -1.946 H40 3AF 39 
3AF H39 H39 H 0 1 N N N 21.668 32.343 25.263 10.144  -0.877 -1.626 H39 3AF 40 
3AF H41 1H4 H 0 1 N N N 20.168 33.187 27.095 8.966   0.361  0.216  H41 3AF 41 
3AF H43 3H4 H 0 1 N N N 18.807 34.664 25.359 7.603   1.782  -1.290 H43 3AF 42 
3AF H42 2H4 H 0 1 N N N 17.855 33.157 25.132 7.628   0.498  -2.524 H42 3AF 43 
3AF H44 H44 H 0 1 N N N 17.970 33.911 26.758 9.138   1.320  -2.064 H44 3AF 44 
3AF H45 H45 H 0 1 N N N 18.390 31.471 26.237 6.472   -0.511 -0.884 H45 3AF 45 
3AF H7  H7  H 0 1 N N N 19.325 30.509 27.980 7.248   1.276  0.841  H7  3AF 46 
3AF H47 H47 H 0 1 N N N 20.818 29.845 25.534 6.328   -1.091 2.268  H47 3AF 47 
3AF H46 H46 H 0 1 N N N 21.703 30.584 26.691 6.461   0.389  2.912  H46 3AF 48 
3AF H50 H50 H 0 1 N N N 17.481 31.510 28.026 5.515   2.765  0.572  H50 3AF 49 
3AF H51 1H5 H 0 1 N N N 16.339 30.628 30.006 3.130   3.268  0.245  H51 3AF 50 
3AF H48 H48 H 0 1 N N N 20.871 28.922 28.828 4.622   -1.399 0.833  H48 3AF 51 
3AF H49 H49 H 0 1 N N N 19.835 28.194 30.906 2.232   -0.918 0.513  H49 3AF 52 
3AF H52 2H5 H 0 1 N N N 15.275 29.511 31.578 1.077   3.680  -0.023 H52 3AF 53 
3AF H53 3H5 H 0 1 N N N 14.850 27.791 33.591 -1.576  3.340  -0.309 H53 3AF 54 
3AF H56 H56 H 0 1 N N N 15.245 26.248 35.098 -1.634  -1.413 0.108  H56 3AF 55 
3AF H57 H57 H 0 1 N N N 15.848 24.776 36.957 -3.844  -2.482 -0.053 H57 3AF 56 
3AF H54 H54 H 0 1 N N N 19.391 26.233 33.783 -3.473  2.424  -0.444 H54 3AF 57 
3AF H55 H55 H 0 1 N N N 19.998 24.911 35.732 -5.672  1.334  -0.607 H55 3AF 58 
3AF H26 H26 H 0 1 N N N 18.020 24.078 36.682 -6.446  -1.549 -1.477 H26 3AF 59 
3AF H59 H59 H 0 1 N N N 20.205 23.811 37.204 -7.189  -2.876 0.362  H59 3AF 60 
3AF H58 H58 H 0 1 N N N 20.009 24.613 38.613 -6.047  -2.246 1.322  H58 3AF 61 
3AF H60 H60 H 0 1 N N N 17.712 24.427 39.422 -7.617  -0.772 0.924  H60 3AF 62 
3AF H61 1H6 H 0 1 N N N 18.648 22.193 39.737 -8.472  -1.442 -1.296 H61 3AF 63 
3AF H63 3H6 H 0 1 N N N 17.873 20.545 38.435 -8.927  0.505  -2.762 H63 3AF 64 
3AF H62 2H6 H 0 1 N N N 16.171 20.978 38.812 -7.177  0.262  -2.549 H62 3AF 65 
3AF H64 H64 H 0 1 N N N 17.022 21.783 37.451 -8.012  1.554  -1.654 H64 3AF 66 
3AF H66 H66 H 0 1 N N N 17.165 23.420 41.292 -10.488 0.013  -0.931 H66 3AF 67 
3AF H65 H65 H 0 1 N N N 15.726 22.770 40.344 -9.559  0.939  0.272  H65 3AF 68 
3AF H68 H68 H 0 1 N N N 16.072 21.545 42.450 -9.215  -1.128 1.598  H68 3AF 69 
3AF H67 H67 H 0 1 N N N 16.327 20.507 40.968 -10.144 -2.054 0.395  H67 3AF 70 
3AF H71 1H7 H 0 1 N N N 18.025 19.949 42.623 -11.566 -1.428 2.328  H71 3AF 71 
3AF H69 H69 H 0 1 N N N 18.484 21.677 42.794 -11.201 0.290  2.040  H69 3AF 72 
3AF H70 H70 H 0 1 N N N 18.798 20.813 41.252 -12.130 -0.636 0.837  H70 3AF 73 
# 
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 
3AF C1  C2  SING N N 1  
3AF C1  H34 SING N N 2  
3AF C1  H35 SING N N 3  
3AF C1  H36 SING N N 4  
3AF C2  C3  SING N N 5  
3AF C2  H37 SING N N 6  
3AF C2  H38 SING N N 7  
3AF C3  C4  SING N N 8  
3AF C3  H40 SING N N 9  
3AF C3  H39 SING N N 10 
3AF C4  C5  SING N N 11 
3AF C4  N6  SING N N 12 
3AF C4  H41 SING N N 13 
3AF C5  H43 SING N N 14 
3AF C5  H42 SING N N 15 
3AF C5  H44 SING N N 16 
3AF N6  C7  SING N N 17 
3AF N6  H45 SING N N 18 
3AF C7  N8  SING N N 19 
3AF C7  C9  SING N N 20 
3AF C7  H7  SING N N 21 
3AF N8  H47 SING N N 22 
3AF N8  H46 SING N N 23 
3AF C9  C12 SING Y N 24 
3AF C9  C10 DOUB Y N 25 
3AF C12 C13 DOUB Y N 26 
3AF C12 H50 SING N N 27 
3AF C13 C14 SING Y N 28 
3AF C13 H51 SING N N 29 
3AF C10 C11 SING Y N 30 
3AF C10 H48 SING N N 31 
3AF C11 C14 DOUB Y N 32 
3AF C11 H49 SING N N 33 
3AF C14 C15 SING N N 34 
3AF C15 O18 SING Y N 35 
3AF C15 C16 DOUB Y N 36 
3AF O18 C19 SING Y N 37 
3AF C16 C17 SING Y N 38 
3AF C16 H52 SING N N 39 
3AF C17 C19 DOUB Y N 40 
3AF C17 H53 SING N N 41 
3AF C19 C20 SING N N 42 
3AF C20 C23 DOUB Y N 43 
3AF C20 C21 SING Y N 44 
3AF C23 C24 SING Y N 45 
3AF C23 H56 SING N N 46 
3AF C24 C25 DOUB Y N 47 
3AF C24 H57 SING N N 48 
3AF C21 C22 DOUB Y N 49 
3AF C21 H54 SING N N 50 
3AF C22 C25 SING Y N 51 
3AF C22 H55 SING N N 52 
3AF C25 C26 SING N N 53 
3AF C26 N27 SING N N 54 
3AF C26 N28 SING N N 55 
3AF C26 H26 SING N N 56 
3AF N27 H59 SING N N 57 
3AF N27 H58 SING N N 58 
3AF N28 C29 SING N N 59 
3AF N28 H60 SING N N 60 
3AF C29 C30 SING N N 61 
3AF C29 C31 SING N N 62 
3AF C29 H61 SING N N 63 
3AF C30 H63 SING N N 64 
3AF C30 H62 SING N N 65 
3AF C30 H64 SING N N 66 
3AF C31 C32 SING N N 67 
3AF C31 H66 SING N N 68 
3AF C31 H65 SING N N 69 
3AF C32 C33 SING N N 70 
3AF C32 H68 SING N N 71 
3AF C32 H67 SING N N 72 
3AF C33 H71 SING N N 73 
3AF C33 H69 SING N N 74 
3AF C33 H70 SING N N 75 
# 
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 
3AF SMILES           ACDLabs              10.04 o1c(ccc1c2ccc(cc2)C(N)NC(C)CCC)c3ccc(cc3)C(N)NC(C)CCC                                                                                                                             
3AF InChI            InChI                1.02b InChI=1/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1 
3AF InChIKey         InChI                1.02b AWOSZNMNWGRQCU-SJWRPRNEBZ                                                                                                                                                         
3AF SMILES_CANONICAL CACTVS               3.341 CCC[C@@H](C)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)N[C@H](C)CCC                                                                                                           
3AF SMILES           CACTVS               3.341 CCC[CH](C)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)N[CH](C)CCC                                                                                                                 
3AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](C)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)N[C@H](C)CCC)N                                                                                                                    
3AF SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(C)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(C)CCC)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 
3AF "SYSTEMATIC NAME" ACDLabs              10.04 (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine}                              
3AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[5-[4-[amino-[[(2R)-pentan-2-yl]amino]methyl]phenyl]furan-2-yl]phenyl]-N-[(2R)-pentan-2-yl]methanediamine 
# 
