data_1AF
# 
_chem_comp.id                                    1AF 
_chem_comp.name                                  2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 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                        444.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AF 
_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        2GXC 
_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 
1AF C1  C1  C 0 1 N N N 16.424 21.615 44.305 8.386  -2.813 0.087  C1  1AF 1  
1AF C2  C2  C 0 1 N N N 16.728 20.580 45.399 8.325  -3.518 -1.284 C2  1AF 2  
1AF C3  C3  C 0 1 N N N 18.123 20.012 45.064 8.344  -2.356 -2.309 C3  1AF 3  
1AF C4  C4  C 0 1 N N N 18.667 20.854 43.892 7.473  -1.277 -1.619 C4  1AF 4  
1AF C5  C5  C 0 1 N N N 17.806 22.126 43.876 7.844  -1.389 -0.126 C5  1AF 5  
1AF N6  N6  N 0 1 N N N 17.746 22.737 42.546 6.653  -1.173 0.706  N6  1AF 6  
1AF C7  C7  C 0 1 N N S 18.682 23.443 41.895 6.555  0.274  0.936  C7  1AF 7  
1AF N8  N8  N 0 1 N N N 19.874 23.676 42.452 6.973  0.581  2.310  N8  1AF 8  
1AF C9  C9  C 0 1 Y N N 18.346 24.093 40.605 5.129  0.720  0.733  C9  1AF 9  
1AF C12 C12 C 0 1 Y N N 19.375 24.518 39.764 4.317  0.046  -0.162 C12 1AF 10 
1AF C13 C13 C 0 1 Y N N 19.101 25.220 38.602 3.010  0.447  -0.348 C13 1AF 11 
1AF C10 C10 C 0 1 Y N N 17.022 24.353 40.223 4.637  1.800  1.443  C10 1AF 12 
1AF C11 C11 C 0 1 Y N N 16.748 25.083 39.065 3.333  2.213  1.260  C11 1AF 13 
1AF C14 C14 C 0 1 Y N N 17.788 25.528 38.243 2.511  1.539  0.360  C14 1AF 14 
1AF C15 C15 C 0 1 Y N N 17.535 26.306 37.052 1.107  1.978  0.160  C15 1AF 15 
1AF C17 C17 C 0 1 Y N N 16.342 26.822 36.623 0.659  3.259  0.097  C17 1AF 16 
1AF O18 O18 O 0 1 Y N N 16.497 27.556 35.462 -0.670 3.236  -0.093 O18 1AF 17 
1AF C16 C16 C 0 1 Y N N 18.548 26.699 36.139 -0.028 1.141  0.003  C16 1AF 18 
1AF C19 C19 C 0 1 Y N N 17.857 27.445 35.223 -1.097 1.961  -0.155 C19 1AF 19 
1AF C20 C20 C 0 1 Y N N 18.508 28.030 34.066 -2.496 1.528  -0.355 C20 1AF 20 
1AF C23 C23 C 0 1 Y N N 19.862 27.808 33.792 -3.319 2.207  -1.255 C23 1AF 21 
1AF C24 C24 C 0 1 Y N N 20.444 28.320 32.641 -4.623 1.797  -1.438 C24 1AF 22 
1AF C21 C21 C 0 1 Y N N 17.771 28.815 33.176 -3.001 0.437  0.355  C21 1AF 23 
1AF C22 C22 C 0 1 Y N N 18.359 29.331 32.022 -4.309 0.041  0.167  C22 1AF 24 
1AF C25 C25 C 0 1 Y N N 19.698 29.058 31.719 -5.117 0.715  -0.731 C25 1AF 25 
1AF C26 C26 C 0 1 N N S 20.331 29.500 30.451 -6.543 0.273  -0.934 C26 1AF 26 
1AF N27 N27 N 0 1 N N N 21.406 28.852 29.997 -6.961 0.585  -2.308 N27 1AF 27 
1AF N28 N28 N 0 1 N N N 19.756 30.441 29.688 -6.644 -1.175 -0.708 N28 1AF 28 
1AF C29 C29 C 0 1 N N N 20.426 31.313 28.719 -7.837 -1.390 0.123  C29 1AF 29 
1AF C30 C30 C 0 1 N N N 21.415 32.262 29.429 -8.381 -2.812 -0.094 C30 1AF 30 
1AF C31 C31 C 0 1 N N N 21.290 33.602 28.694 -8.322 -3.520 1.275  C31 1AF 31 
1AF C32 C32 C 0 1 N N N 19.804 33.674 28.316 -8.339 -2.362 2.303  C32 1AF 32 
1AF C33 C33 C 0 1 N N N 19.402 32.222 28.001 -7.466 -1.283 1.617  C33 1AF 33 
1AF H34 H34 H 0 1 N N N 15.771 22.424 44.663 9.416  -2.772 0.441  H34 1AF 34 
1AF H35 H35 H 0 1 N N N 15.888 21.157 43.461 7.764  -3.344 0.808  H35 1AF 35 
1AF H37 H37 H 0 1 N N N 16.729 21.053 46.392 7.403  -4.093 -1.376 H37 1AF 36 
1AF H36 H36 H 0 1 N N N 15.966 19.787 45.427 9.193  -4.162 -1.420 H36 1AF 37 
1AF H39 H39 H 0 1 N N N 18.790 20.089 45.936 7.898  -2.668 -3.253 H39 1AF 38 
1AF H38 H38 H 0 1 N N N 18.064 18.947 44.794 9.361  -1.993 -2.461 H38 1AF 39 
1AF H41 1H4 H 0 1 N N N 18.612 20.310 42.937 6.414  -1.491 -1.766 H41 1AF 40 
1AF H40 H40 H 0 1 N N N 19.728 21.100 44.044 7.720  -0.287 -2.001 H40 1AF 41 
1AF H42 2H4 H 0 1 N N N 18.209 22.913 44.530 8.611  -0.656 0.124  H42 1AF 42 
1AF H43 3H4 H 0 1 N N N 17.582 21.958 41.941 6.844  -1.597 1.601  H43 1AF 43 
1AF H7  H7  H 0 1 N N N 19.047 22.472 41.529 7.202  0.799  0.233  H7  1AF 44 
1AF H44 H44 H 0 1 N N N 19.843 24.538 42.958 6.349  0.077  2.922  H44 1AF 45 
1AF H45 H45 H 0 1 N N N 20.571 23.734 41.737 7.889  0.176  2.432  H45 1AF 46 
1AF H48 H48 H 0 1 N N N 20.400 24.296 40.023 4.706  -0.797 -0.713 H48 1AF 47 
1AF H49 H49 H 0 1 N N N 19.915 25.533 37.965 2.377  -0.079 -1.047 H49 1AF 48 
1AF H46 H46 H 0 1 N N N 16.208 23.985 40.830 5.275  2.323  2.140  H46 1AF 49 
1AF H47 H47 H 0 1 N N N 15.725 25.306 38.802 2.950  3.058  1.814  H47 1AF 50 
1AF H51 1H5 H 0 1 N N N 15.399 26.674 37.128 1.269  4.146  0.185  H51 1AF 51 
1AF H50 H50 H 0 1 N N N 19.603 26.467 36.161 -0.037 0.061  0.002  H50 1AF 52 
1AF H54 H54 H 0 1 N N N 20.460 27.233 34.483 -2.934 3.051  -1.808 H54 1AF 53 
1AF H55 H55 H 0 1 N N N 21.493 28.145 32.455 -5.260 2.322  -2.134 H55 1AF 54 
1AF H52 2H5 H 0 1 N N N 16.732 29.025 33.385 -2.369 -0.093 1.053  H52 1AF 55 
1AF H53 3H5 H 0 1 N N N 17.775 29.948 31.355 -4.700 -0.803 0.716  H53 1AF 56 
1AF H26 H26 H 0 1 N N N 20.828 30.313 31.000 -7.190 0.797  -0.231 H26 1AF 57 
1AF H56 H56 H 0 1 N N N 22.223 29.404 30.164 -6.338 0.081  -2.922 H56 1AF 58 
1AF H57 H57 H 0 1 N N N 21.308 28.690 29.015 -7.877 0.181  -2.431 H57 1AF 59 
1AF H58 H58 H 0 1 N N N 19.089 29.936 29.140 -6.836 -1.595 -1.605 H58 1AF 60 
1AF H59 H59 H 0 1 N N N 20.945 30.654 28.007 -8.602 -0.655 -0.126 H59 1AF 61 
1AF H60 H60 H 0 1 N N N 21.157 32.373 30.493 -7.761 -3.343 -0.816 H60 1AF 62 
1AF H61 1H6 H 0 1 N N N 22.444 31.875 29.399 -9.411 -2.768 -0.447 H61 1AF 63 
1AF H62 2H6 H 0 1 N N N 21.953 33.668 27.819 -9.192 -4.163 1.410  H62 1AF 64 
1AF H63 3H6 H 0 1 N N N 21.581 34.443 29.340 -7.402 -4.098 1.367  H63 1AF 65 
1AF H64 H64 H 0 1 N N N 19.629 34.344 27.461 -9.355 -1.997 2.456  H64 1AF 66 
1AF H65 H65 H 0 1 N N N 19.205 34.077 29.146 -7.894 -2.676 3.247  H65 1AF 67 
1AF H67 H67 H 0 1 N N N 19.426 32.044 26.916 -7.711 -0.293 2.001  H67 1AF 68 
1AF H66 H66 H 0 1 N N N 18.378 32.012 28.345 -6.407 -1.499 1.763  H66 1AF 69 
# 
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 
1AF C1  C2  SING N N 1  
1AF C1  C5  SING N N 2  
1AF C1  H34 SING N N 3  
1AF C1  H35 SING N N 4  
1AF C2  C3  SING N N 5  
1AF C2  H37 SING N N 6  
1AF C2  H36 SING N N 7  
1AF C3  C4  SING N N 8  
1AF C3  H39 SING N N 9  
1AF C3  H38 SING N N 10 
1AF C4  C5  SING N N 11 
1AF C4  H41 SING N N 12 
1AF C4  H40 SING N N 13 
1AF C5  N6  SING N N 14 
1AF C5  H42 SING N N 15 
1AF N6  C7  SING N N 16 
1AF N6  H43 SING N N 17 
1AF C7  N8  SING N N 18 
1AF C7  C9  SING N N 19 
1AF C7  H7  SING N N 20 
1AF N8  H44 SING N N 21 
1AF N8  H45 SING N N 22 
1AF C9  C12 SING Y N 23 
1AF C9  C10 DOUB Y N 24 
1AF C12 C13 DOUB Y N 25 
1AF C12 H48 SING N N 26 
1AF C13 C14 SING Y N 27 
1AF C13 H49 SING N N 28 
1AF C10 C11 SING Y N 29 
1AF C10 H46 SING N N 30 
1AF C11 C14 DOUB Y N 31 
1AF C11 H47 SING N N 32 
1AF C14 C15 SING N N 33 
1AF C15 C17 DOUB Y N 34 
1AF C15 C16 SING Y N 35 
1AF C17 O18 SING Y N 36 
1AF C17 H51 SING N N 37 
1AF O18 C19 SING Y N 38 
1AF C16 C19 DOUB Y N 39 
1AF C16 H50 SING N N 40 
1AF C19 C20 SING N N 41 
1AF C20 C23 DOUB Y N 42 
1AF C20 C21 SING Y N 43 
1AF C23 C24 SING Y N 44 
1AF C23 H54 SING N N 45 
1AF C24 C25 DOUB Y N 46 
1AF C24 H55 SING N N 47 
1AF C21 C22 DOUB Y N 48 
1AF C21 H52 SING N N 49 
1AF C22 C25 SING Y N 50 
1AF C22 H53 SING N N 51 
1AF C25 C26 SING N N 52 
1AF C26 N27 SING N N 53 
1AF C26 N28 SING N N 54 
1AF C26 H26 SING N N 55 
1AF N27 H56 SING N N 56 
1AF N27 H57 SING N N 57 
1AF N28 C29 SING N N 58 
1AF N28 H58 SING N N 59 
1AF C29 C30 SING N N 60 
1AF C29 C33 SING N N 61 
1AF C29 H59 SING N N 62 
1AF C30 C31 SING N N 63 
1AF C30 H60 SING N N 64 
1AF C30 H61 SING N N 65 
1AF C31 C32 SING N N 66 
1AF C31 H62 SING N N 67 
1AF C31 H63 SING N N 68 
1AF C32 C33 SING N N 69 
1AF C32 H64 SING N N 70 
1AF C32 H65 SING N N 71 
1AF C33 H67 SING N N 72 
1AF C33 H66 SING N N 73 
# 
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 
1AF SMILES           ACDLabs              10.04 o3c(cc(c1ccc(cc1)C(N)NC2CCCC2)c3)c4ccc(cc4)C(N)NC5CCCC5                                                                                                                         
1AF InChI            InChI                1.02b InChI=1/C28H36N4O/c29-27(31-24-5-1-2-6-24)21-13-9-19(10-14-21)23-17-26(33-18-23)20-11-15-22(16-12-20)28(30)32-25-7-3-4-8-25/h9-18,24-25,27-28,31-32H,1-8,29-30H2/t27-,28-/m0/s1 
1AF InChIKey         InChI                1.02b FLFSILOLXPNOJR-NSOVKSMOBG                                                                                                                                                       
1AF SMILES_CANONICAL CACTVS               3.341 N[C@@H](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[C@@H](N)NC5CCCC5                                                                                                                 
1AF SMILES           CACTVS               3.341 N[CH](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[CH](N)NC5CCCC5                                                                                                                     
1AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc(oc2)c3ccc(cc3)C(N)NC4CCCC4)C(N)NC5CCCC5                                                                                                                           
1AF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc(oc2)c3ccc(cc3)C(N)NC4CCCC4)C(N)NC5CCCC5                                                                                                                           
# 
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 
1AF "SYSTEMATIC NAME" ACDLabs              10.04 (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)                          
1AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[5-[4-[amino-(cyclopentylamino)methyl]phenyl]furan-3-yl]phenyl]-N-cyclopentyl-methanediamine 
# 
