data_AF4
# 
_chem_comp.id                                    AF4 
_chem_comp.name                                  2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 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                        392.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AF4 
_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        2GXH 
_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 
AF4 C1  C1  C 0 1 N N N 17.130 20.054 40.120 -8.442 3.208  0.506  C1  AF4 1  
AF4 C2  C2  C 0 1 N N N 17.971 21.341 40.238 -7.850 1.994  -0.213 C2  AF4 2  
AF4 C3  C3  C 0 1 N N N 17.883 21.934 41.657 -7.245 2.436  -1.547 C3  AF4 3  
AF4 N4  N4  N 0 1 N N N 17.469 22.323 39.272 -6.804 1.391  0.624  N4  AF4 4  
AF4 C5  C5  C 0 1 N N S 18.210 23.047 38.422 -6.708 -0.020 0.228  C5  AF4 5  
AF4 N6  N6  N 0 1 N N N 19.466 23.368 38.746 -7.335 -0.861 1.256  N6  AF4 6  
AF4 C7  C7  C 0 1 Y N N 17.623 23.575 37.164 -5.258 -0.404 0.081  C7  AF4 7  
AF4 C10 C10 C 0 1 Y N N 18.488 24.055 36.182 -4.329 0.547  -0.302 C10 AF4 8  
AF4 C11 C11 C 0 1 Y N N 18.010 24.624 35.016 -2.999 0.203  -0.433 C11 AF4 9  
AF4 C8  C8  C 0 1 Y N N 16.243 23.642 36.918 -4.861 -1.705 0.331  C8  AF4 10 
AF4 C9  C9  C 0 1 Y N N 15.759 24.249 35.754 -3.534 -2.061 0.197  C9  AF4 11 
AF4 C12 C12 C 0 1 Y N N 16.642 24.738 34.786 -2.594 -1.108 -0.189 C12 AF4 12 
AF4 C13 C13 C 0 1 Y N N 16.182 25.391 33.582 -1.166 -1.486 -0.334 C13 AF4 13 
AF4 C15 C15 C 0 1 Y N N 14.924 25.865 33.318 -0.682 -2.639 -0.865 C15 AF4 14 
AF4 O16 O16 O 0 1 Y N N 14.908 26.629 32.165 0.659  -2.600 -0.816 O16 AF4 15 
AF4 C14 C14 C 0 1 Y N N 17.050 25.810 32.539 -0.042 -0.715 0.060  C14 AF4 16 
AF4 C17 C17 C 0 1 Y N N 16.220 26.539 31.731 1.059  -1.439 -0.262 C17 AF4 17 
AF4 C18 C18 C 0 1 Y N N 16.733 27.248 30.577 2.461  -1.028 -0.036 C18 AF4 18 
AF4 C21 C21 C 0 1 Y N N 17.998 26.963 30.053 3.435  -1.299 -0.998 C21 AF4 19 
AF4 C22 C22 C 0 1 Y N N 18.488 27.663 28.960 4.741  -0.912 -0.782 C22 AF4 20 
AF4 C19 C19 C 0 1 Y N N 15.969 28.245 29.968 2.816  -0.366 1.140  C19 AF4 21 
AF4 C20 C20 C 0 1 Y N N 16.474 28.973 28.890 4.127  0.012  1.347  C20 AF4 22 
AF4 C23 C23 C 0 1 Y N N 17.742 28.689 28.363 5.087  -0.256 0.386  C23 AF4 23 
AF4 C24 C24 C 0 1 N N S 18.314 29.456 27.225 6.516  0.164  0.616  C24 AF4 24 
AF4 N25 N25 N 0 1 N N N 19.516 29.114 26.751 7.374  -1.027 0.665  N25 AF4 25 
AF4 N26 N26 N 0 1 N N N 17.658 30.480 26.649 6.952  1.038  -0.481 N26 AF4 26 
AF4 C27 C27 C 0 1 N N N 18.172 31.414 25.636 7.644  2.177  0.136  C27 AF4 27 
AF4 C29 C29 C 0 1 N N N 19.055 32.475 26.324 9.107  1.808  0.390  C29 AF4 28 
AF4 C28 C28 C 0 1 N N N 16.994 32.067 24.891 7.578  3.383  -0.803 C28 AF4 29 
AF4 H30 H30 H 0 1 N N N 16.930 19.842 39.059 -8.873 2.893  1.456  H30 AF4 30 
AF4 H32 2H3 H 0 1 N N N 17.683 19.213 40.564 -9.218 3.655  -0.115 H32 AF4 31 
AF4 H31 1H3 H 0 1 N N N 16.177 20.189 40.653 -7.656 3.941  0.689  H31 AF4 32 
AF4 H33 3H3 H 0 1 N N N 19.023 21.096 40.031 -8.636 1.261  -0.396 H33 AF4 33 
AF4 H34 H34 H 0 1 N N N 16.965 22.534 41.747 -6.459 3.169  -1.364 H34 AF4 34 
AF4 H35 H35 H 0 1 N N N 18.759 22.573 41.842 -6.824 1.571  -2.059 H35 AF4 35 
AF4 H36 H36 H 0 1 N N N 17.862 21.119 42.395 -8.021 2.884  -2.167 H36 AF4 36 
AF4 H37 H37 H 0 1 N N N 16.860 21.796 38.680 -7.148 1.404  1.572  H37 AF4 37 
AF4 H5  H5  H 0 1 N N N 18.353 22.086 37.906 -7.220 -0.167 -0.723 H5  AF4 38 
AF4 H38 H38 H 0 1 N N N 19.471 24.241 39.234 -7.156 -1.819 0.997  H38 AF4 39 
AF4 H39 H39 H 0 1 N N N 20.015 23.448 37.914 -6.831 -0.694 2.115  H39 AF4 40 
AF4 H42 2H4 H 0 1 N N N 19.555 23.981 36.335 -4.645 1.562  -0.496 H42 AF4 41 
AF4 H43 3H4 H 0 1 N N N 18.707 24.985 34.274 -2.275 0.946  -0.733 H43 AF4 42 
AF4 H40 H40 H 0 1 N N N 15.550 23.222 37.632 -5.590 -2.443 0.630  H40 AF4 43 
AF4 H41 1H4 H 0 1 N N N 14.694 24.341 35.602 -3.225 -3.078 0.392  H41 AF4 44 
AF4 H45 H45 H 0 1 N N N 14.057 25.668 33.931 -1.275 -3.450 -1.260 H45 AF4 45 
AF4 H44 H44 H 0 1 N N N 18.103 25.605 32.414 -0.060 0.262  0.520  H44 AF4 46 
AF4 H48 H48 H 0 1 N N N 18.601 26.189 30.505 3.166  -1.811 -1.911 H48 AF4 47 
AF4 H49 H49 H 0 1 N N N 19.461 27.413 28.562 5.495  -1.121 -1.526 H49 AF4 48 
AF4 H46 H46 H 0 1 N N N 14.975 28.455 30.335 2.067  -0.153 1.889  H46 AF4 49 
AF4 H47 H47 H 0 1 N N N 15.881 29.765 28.456 4.404  0.524  2.257  H47 AF4 50 
AF4 H24 H24 H 0 1 N N N 17.435 29.806 27.786 6.588  0.703  1.561  H24 AF4 51 
AF4 H50 H50 H 0 1 N N N 19.470 29.029 25.756 8.326  -0.697 0.716  H50 AF4 52 
AF4 H51 1H5 H 0 1 N N N 20.183 29.818 26.995 7.275  -1.492 -0.225 H51 AF4 53 
AF4 H52 2H5 H 0 1 N N N 16.879 30.043 26.199 6.116  1.404  -0.910 H52 AF4 54 
AF4 H53 3H5 H 0 1 N N N 18.786 30.874 24.900 7.163  2.425  1.082  H53 AF4 55 
AF4 H57 H57 H 0 1 N N N 18.528 33.441 26.332 9.589  1.560  -0.556 H57 AF4 56 
AF4 H59 H59 H 0 1 N N N 19.265 32.163 27.358 9.155  0.949  1.058  H59 AF4 57 
AF4 H58 H58 H 0 1 N N N 20.001 32.578 25.773 9.621  2.654  0.848  H58 AF4 58 
AF4 H54 H54 H 0 1 N N N 16.669 31.409 24.072 8.059  3.135  -1.748 H54 AF4 59 
AF4 H55 H55 H 0 1 N N N 17.313 33.036 24.479 6.535  3.646  -0.983 H55 AF4 60 
AF4 H56 H56 H 0 1 N N N 16.159 32.223 25.590 8.091  4.229  -0.345 H56 AF4 61 
# 
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 
AF4 C1  C2  SING N N 1  
AF4 C1  H30 SING N N 2  
AF4 C1  H32 SING N N 3  
AF4 C1  H31 SING N N 4  
AF4 C2  C3  SING N N 5  
AF4 C2  N4  SING N N 6  
AF4 C2  H33 SING N N 7  
AF4 C3  H34 SING N N 8  
AF4 C3  H35 SING N N 9  
AF4 C3  H36 SING N N 10 
AF4 N4  C5  SING N N 11 
AF4 N4  H37 SING N N 12 
AF4 C5  N6  SING N N 13 
AF4 C5  C7  SING N N 14 
AF4 C5  H5  SING N N 15 
AF4 N6  H38 SING N N 16 
AF4 N6  H39 SING N N 17 
AF4 C7  C10 SING Y N 18 
AF4 C7  C8  DOUB Y N 19 
AF4 C10 C11 DOUB Y N 20 
AF4 C10 H42 SING N N 21 
AF4 C11 C12 SING Y N 22 
AF4 C11 H43 SING N N 23 
AF4 C8  C9  SING Y N 24 
AF4 C8  H40 SING N N 25 
AF4 C9  C12 DOUB Y N 26 
AF4 C9  H41 SING N N 27 
AF4 C12 C13 SING N N 28 
AF4 C13 C15 DOUB Y N 29 
AF4 C13 C14 SING Y N 30 
AF4 C15 O16 SING Y N 31 
AF4 C15 H45 SING N N 32 
AF4 O16 C17 SING Y N 33 
AF4 C14 C17 DOUB Y N 34 
AF4 C14 H44 SING N N 35 
AF4 C17 C18 SING N N 36 
AF4 C18 C21 DOUB Y N 37 
AF4 C18 C19 SING Y N 38 
AF4 C21 C22 SING Y N 39 
AF4 C21 H48 SING N N 40 
AF4 C22 C23 DOUB Y N 41 
AF4 C22 H49 SING N N 42 
AF4 C19 C20 DOUB Y N 43 
AF4 C19 H46 SING N N 44 
AF4 C20 C23 SING Y N 45 
AF4 C20 H47 SING N N 46 
AF4 C23 C24 SING N N 47 
AF4 C24 N25 SING N N 48 
AF4 C24 N26 SING N N 49 
AF4 C24 H24 SING N N 50 
AF4 N25 H50 SING N N 51 
AF4 N25 H51 SING N N 52 
AF4 N26 C27 SING N N 53 
AF4 N26 H52 SING N N 54 
AF4 C27 C29 SING N N 55 
AF4 C27 C28 SING N N 56 
AF4 C27 H53 SING N N 57 
AF4 C29 H57 SING N N 58 
AF4 C29 H59 SING N N 59 
AF4 C29 H58 SING N N 60 
AF4 C28 H54 SING N N 61 
AF4 C28 H55 SING N N 62 
AF4 C28 H56 SING N N 63 
# 
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 
AF4 SMILES           ACDLabs              10.04 o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c3ccc(cc3)C(N)NC(C)C                                                                                                       
AF4 InChI            InChI                1.02b InChI=1/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24?/m0/s1 
AF4 InChIKey         InChI                1.02b ORNNYBSMFUUDJI-UXMRNZNEBM                                                                                                                                 
AF4 SMILES_CANONICAL CACTVS               3.341 CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[C@@H](N)NC(C)C                                                                                                
AF4 SMILES           CACTVS               3.341 CC(C)N[CH](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[CH](N)NC(C)C                                                                                                   
AF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NC(c1ccc(cc1)c2cc(oc2)c3ccc(cc3)C(N)NC(C)C)N                                                                                                         
AF4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NC(c1ccc(cc1)c2cc(oc2)c3ccc(cc3)C(N)NC(C)C)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 
AF4 "SYSTEMATIC NAME" ACDLabs              10.04 (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]                      
AF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[5-[4-[amino-(propan-2-ylamino)methyl]phenyl]furan-3-yl]phenyl]-N-propan-2-yl-methanediamine 
# 
