data_FLD
# 
_chem_comp.id                                    FLD 
_chem_comp.name                                  BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C42 H48 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FLEXI-DI 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        668.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLD 
_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        154D 
_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 
FLD C1   C1   C 0 1 Y N N -2.924 14.186 36.202 8.490   -1.072 -0.680 C1   FLD 1  
FLD N2   N2   N 1 1 Y N N -3.974 15.028 36.314 7.921   -2.225 -0.953 N2   FLD 2  
FLD C3   C3   C 0 1 Y N N -3.858 16.302 36.369 8.495   -3.388 -0.680 C3   FLD 3  
FLD C4   C4   C 0 1 Y N N -2.610 16.871 36.349 9.723   -3.464 -0.094 C4   FLD 4  
FLD C5   C5   C 0 1 Y N N -0.343 16.647 36.237 11.661  -2.261 0.831  C5   FLD 5  
FLD C6   C6   C 0 1 Y N N 0.769  15.858 36.112 12.282  -1.092 1.129  C6   FLD 6  
FLD N7   N7   N 0 1 Y N N 1.597  13.671 35.891 12.128  1.445  1.057  N7   FLD 7  
FLD C8   C8   C 0 1 Y N N 1.600  11.336 35.742 11.144  3.739  0.589  C8   FLD 8  
FLD C9   C9   C 0 1 Y N N 0.827  10.217 35.716 10.050  4.394  0.068  C9   FLD 9  
FLD C10  C10  C 0 1 Y N N -0.520 10.316 35.820 8.975   3.677  -0.446 C10  FLD 10 
FLD O10  O10  O 0 1 N N N -1.184 9.139  35.770 7.901   4.337  -0.958 O10  FLD 11 
FLD C11  C11  C 0 1 Y N N -1.105 11.556 35.931 8.991   2.295  -0.432 C11  FLD 12 
FLD C12  C12  C 0 1 Y N N -1.558 16.056 36.260 10.394  -2.271 0.227  C12  FLD 13 
FLD C13  C13  C 0 1 Y N N 0.654  14.594 36.010 11.693  0.150  0.849  C13  FLD 14 
FLD C14  C14  C 0 1 Y N N 1.039  12.476 35.854 11.182  2.348  0.606  C14  FLD 15 
FLD C15  C15  C 0 1 Y N N -0.381 12.636 35.948 10.097  1.622  0.088  C15  FLD 16 
FLD C16  C16  C 0 1 Y N N -0.617 13.947 36.042 10.434  0.201  0.248  C16  FLD 17 
FLD C17  C17  C 0 1 Y N N -1.656 14.698 36.164 9.752   -1.042 -0.078 C17  FLD 18 
FLD C18  C18  C 0 1 N N N -2.575 9.225  35.883 8.175   5.734  -0.827 C18  FLD 19 
FLD C19  C19  C 0 1 N N N -5.335 14.400 36.315 6.599   -2.224 -1.584 C19  FLD 20 
FLD C20  C20  C 0 1 N N N -5.421 13.495 34.971 5.518   -2.225 -0.501 C20  FLD 21 
FLD N21  N21  N 1 1 N N N -5.665 14.483 33.821 4.192   -2.225 -1.134 N21  FLD 22 
FLD C22  C22  C 0 1 N N N -5.388 13.935 32.473 3.153   -2.226 -0.095 C22  FLD 23 
FLD C23  C23  C 0 1 N N N -5.399 12.378 32.363 1.773   -2.225 -0.754 C23  FLD 24 
FLD C24  C24  C 0 1 N N N -6.290 12.015 31.117 0.691   -2.226 0.328  C24  FLD 25 
FLD C1X  XC1  C 0 1 Y N N -2.700 11.253 25.328 -8.491  -1.074 0.684  C1X  FLD 26 
FLD N2X  XN2  N 1 1 Y N N -3.311 10.090 25.193 -7.920  -2.227 0.950  N2X  FLD 27 
FLD C3X  XC3  C 0 1 Y N N -2.673 8.941  25.104 -8.494  -3.390 0.675  C3X  FLD 28 
FLD C4X  XC4  C 0 1 Y N N -1.308 8.938  25.162 -9.722  -3.465 0.089  C4X  FLD 29 
FLD C5X  XC5  C 0 1 Y N N 0.677  10.082 25.379 -11.659 -2.261 -0.835 C5X  FLD 30 
FLD C6X  XC6  C 0 1 Y N N 1.365  11.256 25.547 -12.280 -1.092 -1.130 C6X  FLD 31 
FLD N7X  XN7  N 0 1 Y N N 1.217  13.597 25.817 -12.128 1.445  -1.055 N7X  FLD 32 
FLD C8X  XC8  C 0 1 Y N N 0.241  15.722 25.987 -11.146 3.738  -0.585 C8X  FLD 33 
FLD C9X  XC9  C 0 1 Y N N -0.900 16.454 25.985 -10.053 4.394  -0.063 C9X  FLD 34 
FLD CAX  XC10 C 0 1 Y N N -2.104 15.783 25.848 -8.976  3.677  0.449  CAX  FLD 35 
FLD OAX  XO10 O 0 1 N N N -3.186 16.595 25.862 -7.904  4.338  0.961  OAX  FLD 36 
FLD CBX  XC11 C 0 1 Y N N -2.116 14.432 25.695 -8.995  2.296  0.440  CBX  FLD 37 
FLD CCX  XC12 C 0 1 Y N N -0.670 10.112 25.301 -10.392 -2.271 -0.230 CCX  FLD 38 
FLD CDX  XC13 C 0 1 Y N N 0.733  12.373 25.633 -11.692 0.149  -0.848 CDX  FLD 39 
FLD CEX  XC14 C 0 1 Y N N 0.199  14.444 25.841 -11.183 2.347  -0.604 CEX  FLD 40 
FLD CFX  XC15 C 0 1 Y N N -1.010 13.734 25.675 -10.097 1.622  -0.086 CFX  FLD 41 
FLD CGX  XC16 C 0 1 Y N N -0.694 12.441 25.561 -10.433 0.201  -0.247 CGX  FLD 42 
FLD CHX  XC17 C 0 1 Y N N -1.331 11.325 25.405 -9.751  -1.043 0.077  CHX  FLD 43 
FLD CIX  XC18 C 0 1 N N N -4.409 16.019 25.838 -8.178  5.734  0.832  CIX  FLD 44 
FLD CJX  XC19 C 0 1 N N N -4.816 10.024 25.097 -6.598  -2.227 1.581  CJX  FLD 45 
FLD CKX  XC20 C 0 1 N N N -5.603 10.790 26.152 -5.516  -2.227 0.499  CKX  FLD 46 
FLD NLX  XN21 N 1 1 N N N -5.082 10.444 27.595 -4.191  -2.227 1.131  NLX  FLD 47 
FLD CMX  XC22 C 0 1 N N N -6.139 9.552  28.262 -3.152  -2.226 0.092  CMX  FLD 48 
FLD CNX  XC23 C 0 1 N N N -6.230 9.846  29.788 -1.771  -2.227 0.751  CNX  FLD 49 
FLD COX  XC24 C 0 1 N N N -5.481 11.104 30.190 -0.690  -2.226 -0.331 COX  FLD 50 
FLD H1   H1   H 0 1 N N N -3.099 13.098 36.142 7.984   -0.149 -0.921 H1   FLD 51 
FLD H3   H3   H 0 1 N N N -4.792 16.884 36.430 7.975   -4.301 -0.929 H3   FLD 52 
FLD H4   H4   H 0 1 N N N -2.455 17.961 36.403 10.173  -4.423 0.119  H4   FLD 53 
FLD H5   H5   H 0 1 N N N -0.261 17.744 36.318 12.148  -3.197 1.063  H5   FLD 54 
FLD H6   H6   H 0 1 N N N 1.797  16.256 36.092 13.256  -1.118 1.593  H6   FLD 55 
FLD HN7  HN7  H 0 1 N N N 2.599  13.852 35.836 12.976  1.687  1.462  HN7  FLD 56 
FLD H8   H8   H 0 1 N N N 2.700  11.318 35.671 11.974  4.305  0.985  H8   FLD 57 
FLD H9   H9   H 0 1 N N N 1.295  9.223  35.610 10.028  5.474  0.057  H9   FLD 58 
FLD H11  H11  H 0 1 N N N -2.197 11.689 36.009 8.153   1.739  -0.825 H11  FLD 59 
FLD H181 1H18 H 0 0 N N N -3.122 8.254  35.841 9.081   5.980  -1.381 H181 FLD 60 
FLD H182 2H18 H 0 0 N N N -2.848 9.777  36.812 7.338   6.307  -1.226 H182 FLD 61 
FLD H183 3H18 H 0 0 N N N -2.977 9.922  35.112 8.314   5.979  0.226  H183 FLD 62 
FLD H191 1H19 H 0 0 N N N -5.558 13.830 37.247 6.492   -1.334 -2.203 H191 FLD 63 
FLD H192 2H19 H 0 0 N N N -6.164 15.140 36.403 6.493   -3.114 -2.205 H192 FLD 64 
FLD H201 1H20 H 0 0 N N N -4.532 12.839 34.816 5.624   -3.116 0.118  H201 FLD 65 
FLD H202 2H20 H 0 0 N N N -6.179 12.679 35.028 5.624   -1.336 0.119  H202 FLD 66 
FLD HN21 1HN2 H 0 0 N N N -6.614 14.853 33.866 4.093   -1.401 -1.708 HN21 FLD 67 
FLD HN22 2HN2 H 0 0 N N N -5.135 15.341 33.971 4.093   -3.048 -1.709 HN22 FLD 68 
FLD H221 1H22 H 0 0 N N N -6.094 14.374 31.730 3.260   -3.116 0.524  H221 FLD 69 
FLD H222 2H22 H 0 0 N N N -4.421 14.337 32.089 3.260   -1.336 0.526  H222 FLD 70 
FLD H231 1H23 H 0 0 N N N -4.377 11.933 32.316 1.666   -1.335 -1.374 H231 FLD 71 
FLD H232 2H23 H 0 0 N N N -5.729 11.873 33.301 1.666   -3.115 -1.375 H232 FLD 72 
FLD H241 1H24 H 0 0 N N N -7.269 11.568 31.407 0.798   -3.117 0.948  H241 FLD 73 
FLD H242 2H24 H 0 0 N N N -6.682 12.918 30.593 0.798   -1.337 0.949  H242 FLD 74 
FLD H1X  XH1  H 0 1 N N N -3.328 12.158 25.376 -7.987  -0.151 0.930  H1X  FLD 75 
FLD H3X  XH3  H 0 1 N N N -3.260 8.015  24.985 -7.973  -4.303 0.923  H3X  FLD 76 
FLD H4X  XH4  H 0 1 N N N -0.729 8.001  25.097 -10.171 -4.423 -0.127 H4X  FLD 77 
FLD H5X  XH5  H 0 1 N N N 1.205  9.116  25.306 -12.145 -3.197 -1.068 H5X  FLD 78 
FLD H6X  XH6  H 0 1 N N N 2.464  11.303 25.615 -13.255 -1.118 -1.595 H6X  FLD 79 
FLD HN7X XHN7 H 0 0 N N N 2.201  13.844 25.921 -12.976 1.686  -1.459 HN7X FLD 80 
FLD H8X  XH8  H 0 1 N N N 1.236  16.181 26.111 -11.976 4.304  -0.981 H8X  FLD 81 
FLD H9X  XH9  H 0 1 N N N -0.850 17.550 26.090 -10.031 5.474  -0.053 H9X  FLD 82 
FLD H11X XH11 H 0 0 N N N -3.063 13.878 25.582 -8.159  1.740  0.839  H11X FLD 83 
FLD HX81 1HX8 H 0 0 N N N -5.300 16.688 25.849 -8.318  5.981  -0.221 HX81 FLD 84 
FLD HX82 2HX8 H 0 0 N N N -4.475 15.336 24.959 -9.084  5.980  1.386  HX82 FLD 85 
FLD HX83 3HX8 H 0 0 N N N -4.487 15.290 26.678 -7.342  6.308  1.231  HX83 FLD 86 
FLD HX91 1HX9 H 0 0 N N N -5.140 10.347 24.080 -6.491  -3.118 2.200  HX91 FLD 87 
FLD HX92 2HX9 H 0 0 N N N -5.143 8.958  25.086 -6.491  -1.338 2.202  HX92 FLD 88 
FLD HX01 1HX0 H 0 0 N N N -5.590 11.888 25.960 -5.623  -1.336 -0.121 HX01 FLD 89 
FLD HX02 2HX0 H 0 0 N N N -6.700 10.616 26.056 -5.623  -3.116 -0.122 HX02 FLD 90 
FLD HN1X XHN1 H 0 0 N N N -4.151 10.026 27.593 -4.092  -3.051 1.705  HN1X FLD 91 
FLD HN2X XHN2 H 0 0 N N N -4.854 11.271 28.145 -4.092  -1.404 1.706  HN2X FLD 92 
FLD HX21 1HX2 H 0 0 N N N -7.132 9.647  27.764 -3.259  -1.336 -0.527 HX21 FLD 93 
FLD HX22 2HX2 H 0 0 N N N -5.952 8.471  28.061 -3.259  -3.116 -0.529 HX22 FLD 94 
FLD HX31 1HX3 H 0 0 N N N -7.292 9.889  30.123 -1.665  -3.117 1.371  HX31 FLD 95 
FLD HX32 2HX3 H 0 0 N N N -5.887 8.968  30.384 -1.665  -1.337 1.372  HX32 FLD 96 
FLD HX41 1HX4 H 0 0 N N N -5.131 11.662 29.290 -0.796  -1.335 -0.950 HX41 FLD 97 
FLD HX42 2HX4 H 0 0 N N N -4.494 10.851 30.643 -0.796  -3.115 -0.952 HX42 FLD 98 
# 
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 
FLD C1  N2   DOUB Y N 1   
FLD C1  C17  SING Y N 2   
FLD C1  H1   SING N N 3   
FLD N2  C3   SING Y N 4   
FLD N2  C19  SING N N 5   
FLD C3  C4   DOUB Y N 6   
FLD C3  H3   SING N N 7   
FLD C4  C12  SING Y N 8   
FLD C4  H4   SING N N 9   
FLD C5  C6   DOUB Y N 10  
FLD C5  C12  SING Y N 11  
FLD C5  H5   SING N N 12  
FLD C6  C13  SING Y N 13  
FLD C6  H6   SING N N 14  
FLD N7  C13  SING Y N 15  
FLD N7  C14  SING Y N 16  
FLD N7  HN7  SING N N 17  
FLD C8  C9   SING Y N 18  
FLD C8  C14  DOUB Y N 19  
FLD C8  H8   SING N N 20  
FLD C9  C10  DOUB Y N 21  
FLD C9  H9   SING N N 22  
FLD C10 O10  SING N N 23  
FLD C10 C11  SING Y N 24  
FLD O10 C18  SING N N 25  
FLD C11 C15  DOUB Y N 26  
FLD C11 H11  SING N N 27  
FLD C12 C17  DOUB Y N 28  
FLD C13 C16  DOUB Y N 29  
FLD C14 C15  SING Y N 30  
FLD C15 C16  SING Y N 31  
FLD C16 C17  SING Y N 32  
FLD C18 H181 SING N N 33  
FLD C18 H182 SING N N 34  
FLD C18 H183 SING N N 35  
FLD C19 C20  SING N N 36  
FLD C19 H191 SING N N 37  
FLD C19 H192 SING N N 38  
FLD C20 N21  SING N N 39  
FLD C20 H201 SING N N 40  
FLD C20 H202 SING N N 41  
FLD N21 C22  SING N N 42  
FLD N21 HN21 SING N N 43  
FLD N21 HN22 SING N N 44  
FLD C22 C23  SING N N 45  
FLD C22 H221 SING N N 46  
FLD C22 H222 SING N N 47  
FLD C23 C24  SING N N 48  
FLD C23 H231 SING N N 49  
FLD C23 H232 SING N N 50  
FLD C24 COX  SING N N 51  
FLD C24 H241 SING N N 52  
FLD C24 H242 SING N N 53  
FLD C1X N2X  DOUB Y N 54  
FLD C1X CHX  SING Y N 55  
FLD C1X H1X  SING N N 56  
FLD N2X C3X  SING Y N 57  
FLD N2X CJX  SING N N 58  
FLD C3X C4X  DOUB Y N 59  
FLD C3X H3X  SING N N 60  
FLD C4X CCX  SING Y N 61  
FLD C4X H4X  SING N N 62  
FLD C5X C6X  DOUB Y N 63  
FLD C5X CCX  SING Y N 64  
FLD C5X H5X  SING N N 65  
FLD C6X CDX  SING Y N 66  
FLD C6X H6X  SING N N 67  
FLD N7X CDX  SING Y N 68  
FLD N7X CEX  SING Y N 69  
FLD N7X HN7X SING N N 70  
FLD C8X C9X  SING Y N 71  
FLD C8X CEX  DOUB Y N 72  
FLD C8X H8X  SING N N 73  
FLD C9X CAX  DOUB Y N 74  
FLD C9X H9X  SING N N 75  
FLD CAX OAX  SING N N 76  
FLD CAX CBX  SING Y N 77  
FLD OAX CIX  SING N N 78  
FLD CBX CFX  DOUB Y N 79  
FLD CBX H11X SING N N 80  
FLD CCX CHX  DOUB Y N 81  
FLD CDX CGX  DOUB Y N 82  
FLD CEX CFX  SING Y N 83  
FLD CFX CGX  SING Y N 84  
FLD CGX CHX  SING Y N 85  
FLD CIX HX81 SING N N 86  
FLD CIX HX82 SING N N 87  
FLD CIX HX83 SING N N 88  
FLD CJX CKX  SING N N 89  
FLD CJX HX91 SING N N 90  
FLD CJX HX92 SING N N 91  
FLD CKX NLX  SING N N 92  
FLD CKX HX01 SING N N 93  
FLD CKX HX02 SING N N 94  
FLD NLX CMX  SING N N 95  
FLD NLX HN1X SING N N 96  
FLD NLX HN2X SING N N 97  
FLD CMX CNX  SING N N 98  
FLD CMX HX21 SING N N 99  
FLD CMX HX22 SING N N 100 
FLD CNX COX  SING N N 101 
FLD CNX HX31 SING N N 102 
FLD CNX HX32 SING N N 103 
FLD COX HX41 SING N N 104 
FLD COX HX42 SING N N 105 
# 
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 
FLD SMILES           ACDLabs              10.04 O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CC[NH2+]CCCCCC[NH2+]CC[n+]5cc8c(cc5)ccc7c8c6c(ccc(OC)c6)n7)C 
FLD InChI            InChI                1.02b 
;InChI=1/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+4/fC42H48N6O2/h43-46H/q+4
;
FLD InChIKey         InChI                1.02b VJZICIMRPZDSEJ-IFCZLKCJCH 
FLD SMILES_CANONICAL CACTVS               3.341 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 
FLD SMILES           CACTVS               3.341 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 
FLD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC 
FLD SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC 
# 
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 
FLD "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)"                                          
FLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl-[6-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethylazaniumyl]hexyl]azanium 
# 
