data_D34
# 
_chem_comp.id                                    D34 
_chem_comp.name                                  2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 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                     2000-08-29 
_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                        416.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D34 
_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        1FMQ 
_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 
D34 C7     C7     C 0 1 N N S 9.062  19.459 14.303 -6.342  1.389  0.401  C7     D34 1  
D34 N2     N2     N 0 1 N N N 8.181  18.677 14.970 -7.241  0.846  -0.626 N2     D34 2  
D34 N1     N1     N 0 1 N N N 10.346 19.506 14.673 -6.226  2.844  0.231  N1     D34 3  
D34 C8     C8     C 0 1 N N N 8.427  17.529 15.606 -8.510  0.537  0.046  C8     D34 4  
D34 C9     C9     C 0 1 N N N 7.161  16.719 15.641 -9.724  0.544  -0.898 C9     D34 5  
D34 C10    C10    C 0 1 N N N 7.125  16.862 17.176 -10.229 -0.689 -0.132 C10    D34 6  
D34 C11    C11    C 0 1 N N N 8.222  17.831 17.100 -8.760  -0.970 0.227  C11    D34 7  
D34 C1     C1     C 0 1 Y N N 7.578  21.775 11.052 -2.479  -0.404 0.008  C1     D34 8  
D34 C2     C2     C 0 1 Y N N 6.673  21.435 12.045 -2.602  0.896  0.503  C2     D34 9  
D34 C3     C3     C 0 1 Y N N 7.169  20.665 13.112 -3.851  1.468  0.627  C3     D34 10 
D34 C4     C4     C 0 1 Y N N 8.518  20.256 13.163 -4.981  0.758  0.262  C4     D34 11 
D34 C5     C5     C 0 1 Y N N 9.379  20.597 12.158 -4.867  -0.533 -0.225 C5     D34 12 
D34 C6     C6     C 0 1 Y N N 8.895  21.365 11.086 -3.624  -1.116 -0.359 C6     D34 13 
D34 CA     CA     C 0 1 Y N N 7.222  22.587 9.971  -1.146  -1.023 -0.128 CA     D34 14 
D34 O1     O1     O 0 1 Y N N 8.230  22.868 9.043  0.028   -0.444 0.189  O1     D34 15 
D34 CB     CB     C 0 1 Y N N 6.029  23.178 9.650  -0.894  -2.279 -0.591 CB     D34 16 
D34 "CB'"  "CB'"  C 0 1 Y N N 6.288  23.914 8.431  0.499   -2.456 -0.557 "CB'"  D34 17 
D34 "CA'"  "CA'"  C 0 1 Y N N 7.608  23.710 8.082  1.033   -1.304 -0.066 "CA'"  D34 18 
D34 "C1'"  "C1'"  C 0 1 Y N N 8.364  24.199 6.962  2.471   -1.041 0.148  "C1'"  D34 19 
D34 "C2'"  "C2'"  C 0 1 Y N N 7.822  25.035 5.964  2.890   0.189  0.660  "C2'"  D34 20 
D34 "C3'"  "C3'"  C 0 1 Y N N 8.613  25.482 4.867  4.234   0.428  0.858  "C3'"  D34 21 
D34 "C4'"  "C4'"  C 0 1 Y N N 9.948  25.068 4.788  5.166   -0.548 0.551  "C4'"  D34 22 
D34 "C5'"  "C5'"  C 0 1 Y N N 10.462 24.239 5.790  4.757   -1.769 0.044  "C5'"  D34 23 
D34 "C6'"  "C6'"  C 0 1 Y N N 9.676  23.813 6.870  3.416   -2.023 -0.154 "C6'"  D34 24 
D34 "C7'"  "C7'"  C 0 1 N N R 10.871 25.406 3.682  6.633   -0.280 0.771  "C7'"  D34 25 
D34 "N2'"  "N2'"  N 0 1 N N N 10.903 26.608 3.146  7.030   0.915  0.016  "N2'"  D34 26 
D34 "N1'"  "N1'"  N 0 1 N N N 11.737 24.481 3.241  6.882   -0.061 2.202  "N1'"  D34 27 
D34 "C8'"  "C8'"  C 0 1 N N N 11.972 27.043 2.482  8.307   0.596  -0.638 "C8'"  D34 28 
D34 "C9'"  "C9'"  C 0 1 N N N 12.000 28.479 2.016  8.576   1.428  -1.903 "C9'"  D34 29 
D34 CAX    "C10'" C 0 1 N N N 11.846 28.176 0.541  10.039  1.516  -1.439 CAX    D34 30 
D34 CBX    "C11'" C 0 1 N N N 11.522 26.784 1.054  9.516   1.308  -0.008 CBX    D34 31 
D34 H77    7H7    H 0 1 N N N 10.156 19.637 14.180 -6.745  1.170  1.390  H77    D34 32 
D34 HN2    HN2    H 0 1 N N N 7.432  18.473 14.307 -7.430  1.597  -1.272 HN2    D34 33 
D34 HN1    1HN    H 0 1 N N N 11.009 20.095 14.170 -5.851  2.999  -0.693 HN1    D34 34 
D34 HN2A   2HN    H 0 0 N N N 10.709 18.553 14.684 -7.166  3.211  0.228  HN2A   D34 35 
D34 H8     H8     H 0 1 N N N 9.369  17.108 15.184 -8.661  1.119  0.955  H8     D34 36 
D34 H91    1H9    H 0 1 N N N 6.281  17.026 15.028 -10.362 1.421  -0.783 H91    D34 37 
D34 H92    2H9    H 0 1 N N N 7.129  15.708 15.171 -9.470  0.338  -1.938 H92    D34 38 
D34 H01    1H0    H 0 1 N N N 6.173  17.131 17.692 -10.850 -0.444 0.730  H01    D34 39 
D34 H02    2H0    H 0 1 N N N 7.217  15.960 17.825 -10.674 -1.450 -0.773 H02    D34 40 
D34 H11    1H1    H 0 1 N N N 9.083  17.740 17.801 -8.242  -1.589 -0.505 H11    D34 41 
D34 H12    2H1    H 0 1 N N N 8.049  18.882 17.429 -8.619  -1.315 1.251  H12    D34 42 
D34 H2     H2     H 0 1 N N N 5.619  21.758 11.989 -1.721  1.452  0.788  H2     D34 43 
D34 H3     H3     H 0 1 N N N 6.484  20.375 13.927 -3.947  2.474  1.010  H3     D34 44 
D34 H5     H5     H 0 1 N N N 10.429 20.263 12.210 -5.753  -1.082 -0.508 H5     D34 45 
D34 H6     H6     H 0 1 N N N 9.561  21.651 10.255 -3.536  -2.121 -0.743 H6     D34 46 
D34 HB     HB     H 0 1 N N N 5.094  23.084 10.228 -1.625  -3.000 -0.927 HB     D34 47 
D34 "HB'"  "HB'"  H 0 1 N N N 5.584  24.537 7.854  1.042   -3.340 -0.858 "HB'"  D34 48 
D34 "H2'"  "H2'"  H 0 1 N N N 6.765  25.343 6.042  2.164   0.952  0.899  "H2'"  D34 49 
D34 "H3'"  "H3'"  H 0 1 N N N 8.196  26.141 4.087  4.560   1.378  1.253  "H3'"  D34 50 
D34 "H5'"  "H5'"  H 0 1 N N N 11.513 23.912 5.726  5.490   -2.526 -0.193 "H5'"  D34 51 
D34 "H6'"  "H6'"  H 0 1 N N N 10.095 23.165 7.658  3.099   -2.977 -0.550 "H6'"  D34 52 
D34 H7B    "'H7'" H 0 1 N N N 9.796  25.519 3.410  7.214   -1.137 0.428  H7B    D34 53 
D34 "HN2'" "HN2'" H 0 0 N N N 10.691 27.284 3.879  6.350   1.033  -0.720 "HN2'" D34 54 
D34 "HN'1" "1HN'" H 0 0 N N N 12.373 24.714 2.478  7.848   0.215  2.289  "HN'1" D34 55 
D34 "HN'2" "2HN'" H 0 0 N N N 11.216 23.641 2.986  6.326   0.737  2.474  "HN'2" D34 56 
D34 "H8'"  "H8'"  H 0 1 N N N 12.837 26.679 3.082  8.454   -0.474 -0.780 "H8'"  D34 57 
D34 "H9'1" "1H9'" H 0 0 N N N 11.265 29.181 2.474  8.444   0.869  -2.829 "H9'1" D34 58 
D34 "H9'2" "2H9'" H 0 0 N N N 12.873 29.100 2.323  8.062   2.389  -1.911 "H9'2" D34 59 
D34 "H0'1" "1H0'" H 0 0 N N N 11.168 28.751 -0.132 10.661  0.697  -1.800 "H0'1" D34 60 
D34 "H0'2" "2H0'" H 0 0 N N N 12.644 28.379 -0.210 10.491  2.495  -1.601 "H0'2" D34 61 
D34 "H1'1" "1H1'" H 0 0 N N N 11.974 25.917 0.518  9.259   2.237  0.502  "H1'1" D34 62 
D34 "H1'2" "2H1'" H 0 0 N N N 10.485 26.404 0.899  10.143  0.652  0.595  "H1'2" D34 63 
# 
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 
D34 C7    N2     SING N N 1  
D34 C7    N1     SING N N 2  
D34 C7    C4     SING N N 3  
D34 C7    H77    SING N N 4  
D34 N2    C8     SING N N 5  
D34 N2    HN2    SING N N 6  
D34 N1    HN1    SING N N 7  
D34 N1    HN2A   SING N N 8  
D34 C8    C9     SING N N 9  
D34 C8    C11    SING N N 10 
D34 C8    H8     SING N N 11 
D34 C9    C10    SING N N 12 
D34 C9    H91    SING N N 13 
D34 C9    H92    SING N N 14 
D34 C10   C11    SING N N 15 
D34 C10   H01    SING N N 16 
D34 C10   H02    SING N N 17 
D34 C11   H11    SING N N 18 
D34 C11   H12    SING N N 19 
D34 C1    C2     DOUB Y N 20 
D34 C1    C6     SING Y N 21 
D34 C1    CA     SING N N 22 
D34 C2    C3     SING Y N 23 
D34 C2    H2     SING N N 24 
D34 C3    C4     DOUB Y N 25 
D34 C3    H3     SING N N 26 
D34 C4    C5     SING Y N 27 
D34 C5    C6     DOUB Y N 28 
D34 C5    H5     SING N N 29 
D34 C6    H6     SING N N 30 
D34 CA    O1     SING Y N 31 
D34 CA    CB     DOUB Y N 32 
D34 O1    "CA'"  SING Y N 33 
D34 CB    "CB'"  SING Y N 34 
D34 CB    HB     SING N N 35 
D34 "CB'" "CA'"  DOUB Y N 36 
D34 "CB'" "HB'"  SING N N 37 
D34 "CA'" "C1'"  SING N N 38 
D34 "C1'" "C2'"  DOUB Y N 39 
D34 "C1'" "C6'"  SING Y N 40 
D34 "C2'" "C3'"  SING Y N 41 
D34 "C2'" "H2'"  SING N N 42 
D34 "C3'" "C4'"  DOUB Y N 43 
D34 "C3'" "H3'"  SING N N 44 
D34 "C4'" "C5'"  SING Y N 45 
D34 "C4'" "C7'"  SING N N 46 
D34 "C5'" "C6'"  DOUB Y N 47 
D34 "C5'" "H5'"  SING N N 48 
D34 "C6'" "H6'"  SING N N 49 
D34 "C7'" "N2'"  SING N N 50 
D34 "C7'" "N1'"  SING N N 51 
D34 "C7'" H7B    SING N N 52 
D34 "N2'" "C8'"  SING N N 53 
D34 "N2'" "HN2'" SING N N 54 
D34 "N1'" "HN'1" SING N N 55 
D34 "N1'" "HN'2" SING N N 56 
D34 "C8'" "C9'"  SING N N 57 
D34 "C8'" CBX    SING N N 58 
D34 "C8'" "H8'"  SING N N 59 
D34 "C9'" CAX    SING N N 60 
D34 "C9'" "H9'1" SING N N 61 
D34 "C9'" "H9'2" SING N N 62 
D34 CAX   CBX    SING N N 63 
D34 CAX   "H0'1" SING N N 64 
D34 CAX   "H0'2" SING N N 65 
D34 CBX   "H1'1" SING N N 66 
D34 CBX   "H1'2" SING N N 67 
# 
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 
D34 SMILES           ACDLabs              10.04 o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)C(N)NC5CCC5                                                                                                                 
D34 InChI            InChI                1.02b InChI=1/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+ 
D34 InChIKey         InChI                1.02b PSIYSVRPSISUSW-WMPKNSHKBD                                                                                                                                           
D34 SMILES_CANONICAL CACTVS               3.341 N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5                                                                                                        
D34 SMILES           CACTVS               3.341 N[CH](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCC5                                                                                                           
D34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5                                                                                                                 
D34 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5                                                                                                                 
# 
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 
D34 "SYSTEMATIC NAME" ACDLabs              10.04 (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)                         
D34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[5-[4-[amino-(cyclobutylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclobutyl-methanediamine 
# 
