data_5AF
# 
_chem_comp.id                                    5AF 
_chem_comp.name                                  2,5-BIS{[4-(3-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                     5AF 
_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        2GXI 
_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 
5AF C1  C1  C 0 1 N N N 11.977 21.979 36.766 9.306   2.250  0.321  C1  5AF 1  
5AF C5  C5  C 0 1 N N N 12.686 23.341 36.590 9.707   0.781  0.474  C5  5AF 2  
5AF C8  C8  C 0 1 N N N 14.206 23.285 36.897 8.637   -0.108 -0.162 C8  5AF 3  
5AF C9  C9  C 0 1 N N N 14.573 23.664 38.355 9.097   -1.567 -0.123 C9  5AF 4  
5AF C10 C10 C 0 1 N N N 13.928 22.797 39.449 8.087   -2.441 -0.868 C10 5AF 5  
5AF N17 N17 N 0 1 N N N 14.861 24.284 36.052 7.379   0.029  0.585  N17 5AF 6  
5AF C19 C19 C 0 1 N N S 15.861 24.132 35.173 6.541   0.970  -0.170 C19 5AF 7  
5AF N20 N20 N 0 1 N N N 16.813 23.352 35.677 6.617   2.299  0.450  N20 5AF 8  
5AF C23 C23 C 0 1 Y N N 15.960 24.825 34.001 5.112   0.490  -0.158 C23 5AF 9  
5AF C28 C28 C 0 1 Y N N 14.909 25.723 33.559 4.079   1.407  -0.081 C28 5AF 10 
5AF C30 C30 C 0 1 Y N N 15.012 26.456 32.401 2.769   0.976  -0.070 C30 5AF 11 
5AF C24 C24 C 0 1 Y N N 17.130 24.721 33.153 4.840   -0.864 -0.230 C24 5AF 12 
5AF C26 C26 C 0 1 Y N N 17.258 25.474 32.011 3.534   -1.310 -0.214 C26 5AF 13 
5AF C32 C32 C 0 1 Y N N 16.200 26.356 31.608 2.487   -0.390 -0.137 C32 5AF 14 
5AF C33 C33 C 0 1 Y N N 16.388 27.109 30.466 1.086   -0.860 -0.125 C33 5AF 15 
5AF O38 O38 O 0 1 Y N N 17.549 27.152 29.766 -0.007  -0.077 -0.054 O38 5AF 16 
5AF C34 C34 C 0 1 Y N N 15.416 27.990 29.881 0.681   -2.159 -0.190 C34 5AF 17 
5AF C36 C36 C 0 1 Y N N 16.030 28.561 28.780 -0.722  -2.152 -0.147 C36 5AF 18 
5AF C39 C39 C 0 1 Y N N 17.362 28.027 28.746 -1.111  -0.849 -0.066 C39 5AF 19 
5AF C40 C40 C 0 1 Y N N 18.342 28.375 27.836 -2.504  -0.365 -0.003 C40 5AF 20 
5AF C45 C45 C 0 1 Y N N 18.105 29.258 26.728 -3.564  -1.274 -0.029 C45 5AF 21 
5AF C47 C47 C 0 1 Y N N 19.129 29.526 25.843 -4.864  -0.815 0.035  C47 5AF 22 
5AF C41 C41 C 0 1 Y N N 19.649 27.827 28.041 -2.769  1.004  0.077  C41 5AF 23 
5AF C43 C43 C 0 1 Y N N 20.658 28.142 27.173 -4.073  1.449  0.135  C43 5AF 24 
5AF C49 C49 C 0 1 Y N N 20.457 28.969 26.008 -5.118  0.542  0.114  C49 5AF 25 
5AF C50 C50 C 0 1 N N S 21.473 29.182 25.117 -6.541  1.036  0.178  C50 5AF 26 
5AF N51 N51 N 0 1 N N N 22.678 28.625 25.171 -6.626  2.365  -0.442 N51 5AF 27 
5AF N54 N54 N 0 1 N N N 21.360 29.876 23.984 -7.416  0.102  -0.543 N54 5AF 28 
5AF C56 C56 C 0 1 N N N 21.697 31.287 23.811 -8.653  -0.009 0.243  C56 5AF 29 
5AF C65 C65 C 0 1 N N N 20.551 31.969 23.016 -9.830  -0.282 -0.696 C65 5AF 30 
5AF C68 C68 C 0 1 N N N 20.278 33.416 23.482 -10.047 0.928  -1.607 C68 5AF 31 
5AF C58 C58 C 0 1 N N N 23.066 31.350 23.088 -8.520  -1.159 1.242  C58 5AF 32 
5AF C61 C61 C 0 1 N N N 23.589 32.783 22.856 -7.424  -0.829 2.258  C61 5AF 33 
5AF H2  H2  H 0 1 N N N 11.011 22.131 37.269 9.045   2.449  -0.718 H2  5AF 34 
5AF H4  H4  H 0 1 N N N 11.809 21.523 35.779 10.140  2.887  0.614  H4  5AF 35 
5AF H3  H3  H 0 1 N N N 12.607 21.314 37.375 8.447   2.460  0.959  H3  5AF 36 
5AF H6  H6  H 0 1 N N N 12.232 24.042 37.306 10.663  0.612  -0.023 H6  5AF 37 
5AF H7  H7  H 0 1 N N N 12.558 23.663 35.546 9.800   0.538  1.532  H7  5AF 38 
5AF H16 H16 H 0 1 N N N 14.524 22.247 36.719 8.480   0.195  -1.197 H16 5AF 39 
5AF H15 H15 H 0 1 N N N 15.664 23.567 38.457 9.169   -1.898 0.914  H15 5AF 40 
5AF H14 H14 H 0 1 N N N 14.191 24.684 38.510 10.074  -1.653 -0.600 H14 5AF 41 
5AF H11 1H1 H 0 1 N N N 12.959 23.231 39.736 7.110   -2.355 -0.391 H11 5AF 42 
5AF H13 3H1 H 0 1 N N N 13.774 21.777 39.066 8.415   -3.480 -0.840 H13 5AF 43 
5AF H12 2H1 H 0 1 N N N 14.590 22.763 40.327 8.015   -2.110 -1.904 H12 5AF 44 
5AF H18 H18 H 0 1 N N N 14.113 24.636 35.490 6.918   -0.868 0.543  H18 5AF 45 
5AF H19 H19 H 0 1 N N N 15.610 23.926 34.122 6.896   1.028  -1.199 H19 5AF 46 
5AF H21 1H2 H 0 1 N N N 17.254 23.818 36.444 5.951   2.883  -0.033 H21 5AF 47 
5AF H22 2H2 H 0 1 N N N 17.493 23.156 34.970 6.280   2.197  1.396  H22 5AF 48 
5AF H29 H29 H 0 1 N N N 14.017 25.818 34.160 4.299   2.464  -0.029 H29 5AF 49 
5AF H31 1H3 H 0 1 N N N 14.204 27.102 32.092 1.963   1.693  -0.010 H31 5AF 50 
5AF H25 H25 H 0 1 N N N 17.920 24.036 33.425 5.651   -1.575 -0.290 H25 5AF 51 
5AF H27 H27 H 0 1 N N N 18.156 25.402 31.416 3.323   -2.368 -0.266 H27 5AF 52 
5AF H35 H35 H 0 1 N N N 14.410 28.170 30.230 1.318   -3.028 -0.256 H35 5AF 53 
5AF H37 H37 H 0 1 N N N 15.595 29.266 28.087 -1.370  -3.015 -0.176 H37 5AF 54 
5AF H46 H46 H 0 1 N N N 17.133 29.708 26.589 -3.367  -2.334 -0.091 H46 5AF 55 
5AF H48 H48 H 0 1 N N N 18.935 30.172 25.000 -5.684  -1.517 0.020  H48 5AF 56 
5AF H42 2H4 H 0 1 N N N 19.837 27.169 28.876 -1.954  1.713  0.094  H42 5AF 57 
5AF H44 H44 H 0 1 N N N 21.647 27.755 27.368 -4.279  2.507  0.198  H44 5AF 58 
5AF H50 H50 H 0 1 N N N 21.000 29.506 26.056 -6.857  1.100  1.219  H50 5AF 59 
5AF H52 2H5 H 0 1 N N N 23.301 29.227 25.671 -6.411  2.243  -1.420 H52 5AF 60 
5AF H53 3H5 H 0 1 N N N 23.023 28.485 24.243 -7.594  2.647  -0.391 H53 5AF 61 
5AF H55 H55 H 0 1 N N N 21.956 29.397 23.339 -7.664  0.550  -1.412 H55 5AF 62 
5AF H57 H57 H 0 1 N N N 21.792 31.826 24.765 -8.826  0.923  0.782  H57 5AF 63 
5AF H67 H67 H 0 1 N N N 20.834 31.994 21.953 -10.730 -0.459 -0.107 H67 5AF 64 
5AF H66 H66 H 0 1 N N N 19.634 31.386 23.187 -9.614  -1.161 -1.303 H66 5AF 65 
5AF H70 H70 H 0 1 N N N 20.213 33.442 24.580 -10.951 0.781  -2.197 H70 5AF 66 
5AF H69 H69 H 0 1 N N N 21.097 34.069 23.148 -9.192  1.038  -2.274 H69 5AF 67 
5AF H71 1H7 H 0 1 N N N 19.329 33.767 23.050 -10.151 1.827  -0.999 H71 5AF 68 
5AF H59 H59 H 0 1 N N N 22.926 30.896 22.096 -9.467  -1.299 1.763  H59 5AF 69 
5AF H60 H60 H 0 1 N N N 23.802 30.816 23.707 -8.259  -2.075 0.711  H60 5AF 70 
5AF H64 H64 H 0 1 N N N 23.713 33.290 23.824 -7.330  -1.649 2.970  H64 5AF 71 
5AF H62 2H6 H 0 1 N N N 22.868 33.341 22.241 -6.477  -0.689 1.737  H62 5AF 72 
5AF H63 3H6 H 0 1 N N N 24.558 32.740 22.338 -7.685  0.086  2.789  H63 5AF 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 
5AF C1  C5  SING N N 1  
5AF C1  H2  SING N N 2  
5AF C1  H4  SING N N 3  
5AF C1  H3  SING N N 4  
5AF C5  C8  SING N N 5  
5AF C5  H6  SING N N 6  
5AF C5  H7  SING N N 7  
5AF C8  C9  SING N N 8  
5AF C8  N17 SING N N 9  
5AF C8  H16 SING N N 10 
5AF C9  C10 SING N N 11 
5AF C9  H15 SING N N 12 
5AF C9  H14 SING N N 13 
5AF C10 H11 SING N N 14 
5AF C10 H13 SING N N 15 
5AF C10 H12 SING N N 16 
5AF N17 C19 SING N N 17 
5AF N17 H18 SING N N 18 
5AF C19 N20 SING N N 19 
5AF C19 C23 SING N N 20 
5AF C19 H19 SING N N 21 
5AF N20 H21 SING N N 22 
5AF N20 H22 SING N N 23 
5AF C23 C28 DOUB Y N 24 
5AF C23 C24 SING Y N 25 
5AF C28 C30 SING Y N 26 
5AF C28 H29 SING N N 27 
5AF C30 C32 DOUB Y N 28 
5AF C30 H31 SING N N 29 
5AF C24 C26 DOUB Y N 30 
5AF C24 H25 SING N N 31 
5AF C26 C32 SING Y N 32 
5AF C26 H27 SING N N 33 
5AF C32 C33 SING N N 34 
5AF C33 O38 SING Y N 35 
5AF C33 C34 DOUB Y N 36 
5AF O38 C39 SING Y N 37 
5AF C34 C36 SING Y N 38 
5AF C34 H35 SING N N 39 
5AF C36 C39 DOUB Y N 40 
5AF C36 H37 SING N N 41 
5AF C39 C40 SING N N 42 
5AF C40 C45 SING Y N 43 
5AF C40 C41 DOUB Y N 44 
5AF C45 C47 DOUB Y N 45 
5AF C45 H46 SING N N 46 
5AF C47 C49 SING Y N 47 
5AF C47 H48 SING N N 48 
5AF C41 C43 SING Y N 49 
5AF C41 H42 SING N N 50 
5AF C43 C49 DOUB Y N 51 
5AF C43 H44 SING N N 52 
5AF C49 C50 SING N N 53 
5AF C50 N51 SING N N 54 
5AF C50 N54 SING N N 55 
5AF C50 H50 SING N N 56 
5AF N51 H52 SING N N 57 
5AF N51 H53 SING N N 58 
5AF N54 C56 SING N N 59 
5AF N54 H55 SING N N 60 
5AF C56 C65 SING N N 61 
5AF C56 C58 SING N N 62 
5AF C56 H57 SING N N 63 
5AF C65 C68 SING N N 64 
5AF C65 H67 SING N N 65 
5AF C65 H66 SING N N 66 
5AF C68 H70 SING N N 67 
5AF C68 H69 SING N N 68 
5AF C68 H71 SING N N 69 
5AF C58 C61 SING N N 70 
5AF C58 H59 SING N N 71 
5AF C58 H60 SING N N 72 
5AF C61 H64 SING N N 73 
5AF C61 H62 SING N N 74 
5AF C61 H63 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 
5AF SMILES           ACDLabs              10.04 o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC                                                                                                                           
5AF InChI            InChI                1.02b InChI=1/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1 
5AF InChIKey         InChI                1.02b UJWNSGSFFBLTEL-NSOVKSMOBY                                                                                                                                                       
5AF SMILES_CANONICAL CACTVS               3.341 CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC                                                                                                                  
5AF SMILES           CACTVS               3.341 CCC(CC)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC                                                                                                                     
5AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N                                                                                                                           
5AF SMILES           "OpenEye OEToolkits" 1.5.0 CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)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 
5AF "SYSTEMATIC NAME" ACDLabs              10.04 (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]                      
5AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[5-[4-[amino-(pentan-3-ylamino)methyl]phenyl]furan-2-yl]phenyl]-N-pentan-3-yl-methanediamine 
# 
