data_NF
# 
_chem_comp.id                                    NF 
_chem_comp.name                                  "N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         LU-79553 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-09-02 
_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                        522.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NF 
_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        1CX3 
_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 
NF O11  1O1  O 0 1 N N N 0.208  2.240  -4.741 -6.106  -2.219 0.902  O11  NF 1  
NF C11  1C1  C 0 1 N N N -0.861 2.249  -4.193 -6.623  -1.181 0.537  C11  NF 2  
NF N21  1N2  N 0 1 N N N -1.326 3.396  -3.539 -6.094  -0.001 0.913  N21  NF 3  
NF C12  2C1  C 0 1 N N N -0.445 4.596  -3.518 -4.898  -0.002 1.758  C12  NF 4  
NF C31  1C3  C 0 1 N N N -2.568 3.475  -2.900 -6.623  1.180  0.539  C31  NF 5  
NF O31  1O3  O 0 1 N N N -2.912 4.490  -2.358 -6.105  2.217  0.905  O31  NF 6  
NF CX3  1C11 C 0 1 Y N N -3.436 2.254  -2.892 -7.823  1.221  -0.309 CX3  NF 7  
NF CXD  1C12 C 0 1 Y N N -2.991 1.065  -3.522 -8.405  0.001  -0.721 CXD  NF 8  
NF CXT  1C10 C 0 1 Y N N -1.734 1.033  -4.179 -7.820  -1.221 -0.316 CXT  NF 9  
NF C91  1C9  C 0 1 Y N N -1.311 -0.116 -4.810 -8.402  -2.413 -0.720 C91  NF 10 
NF C81  1C8  C 0 1 Y N N -2.101 -1.274 -4.788 -9.537  -2.399 -1.522 C81  NF 11 
NF C71  1C7  C 0 1 Y N N -3.334 -1.284 -4.123 -10.112 -1.229 -1.928 C71  NF 12 
NF CXN  1C13 C 0 1 Y N N -3.807 -0.100 -3.492 -9.557  0.001  -1.535 CXN  NF 13 
NF C61  1C6  C 0 1 Y N N -5.069 -0.040 -2.834 -10.112 1.233  -1.926 C61  NF 14 
NF C51  1C5  C 0 1 Y N N -5.487 1.153  -2.229 -9.537  2.402  -1.518 C51  NF 15 
NF C41  1C4  C 0 1 Y N N -4.662 2.287  -2.264 -8.401  2.414  -0.717 C41  NF 16 
NF C22  2C2  C 0 1 N N N 0.394  4.744  -2.242 -3.648  -0.001 0.875  C22  NF 17 
NF N32  2N3  N 1 1 N N N -0.443 5.154  -1.096 -2.449  -0.002 1.723  N32  NF 18 
NF C42  2C4  C 0 1 N N N 0.269  5.648  0.102  -1.250  -0.001 0.875  C42  NF 19 
NF C52  2C5  C 0 1 N N N 0.819  4.523  0.990  0.000   -0.002 1.758  C52  NF 20 
NF C62  2C6  C 0 1 N N N 2.311  4.221  0.814  1.249   -0.001 0.875  C62  NF 21 
NF N72  2N7  N 1 1 N N N 2.755  3.256  1.841  2.448   -0.002 1.723  N72  NF 22 
NF C82  2C8  C 0 1 N N N 4.202  2.985  1.886  3.648   -0.001 0.874  C82  NF 23 
NF O13  3O1  O 0 1 N N N 2.248  1.805  4.515  6.110   -2.219 0.908  O13  NF 24 
NF C13  3C1  C 0 1 N N N 2.761  0.823  4.050  6.626   -1.181 0.541  C13  NF 25 
NF N23  3N2  N 0 1 N N N 3.960  0.915  3.335  6.093   -0.001 0.912  N23  NF 26 
NF C92  2C9  C 0 1 N N N 4.588  2.257  3.179  4.897   -0.002 1.758  C92  NF 27 
NF C33  3C3  C 0 1 N N N 4.606  -0.182 2.755  6.623   1.180  0.539  C33  NF 28 
NF O33  3O3  O 0 1 N N N 5.632  -0.038 2.149  6.105   2.217  0.905  O33  NF 29 
NF CX5  3C11 C 0 1 Y N N 3.969  -1.531 2.903  7.823   1.221  -0.309 CX5  NF 30 
NF CXF  3C12 C 0 1 Y N N 2.743  -1.665 3.605  8.405   0.001  -0.721 CXF  NF 31 
NF CXV  3C10 C 0 1 Y N N 2.127  -0.528 4.191  7.823   -1.220 -0.312 CXV  NF 32 
NF C93  3C9  C 0 1 Y N N 0.947  -0.663 4.889  8.401   -2.413 -0.722 C93  NF 33 
NF C83  3C8  C 0 1 Y N N 0.317  -1.914 4.999  9.536   -2.399 -1.525 C83  NF 34 
NF C73  3C7  C 0 1 Y N N 0.890  -3.050 4.412  10.111  -1.229 -1.930 C73  NF 35 
NF CXP  3C13 C 0 1 Y N N 2.128  -2.944 3.717  9.557   0.002  -1.536 CXP  NF 36 
NF C63  3C6  C 0 1 Y N N 2.773  -4.071 3.131  10.111  1.233  -1.927 C63  NF 37 
NF C53  3C5  C 0 1 Y N N 3.991  -3.909 2.455  9.536   2.402  -1.520 C53  NF 38 
NF C43  3C4  C 0 1 Y N N 4.574  -2.637 2.347  8.401   2.414  -0.717 C43  NF 39 
NF H112 2H11 H 0 0 N N N 0.240  4.588  -4.367 -4.898  0.888  2.389  H112 NF 40 
NF H122 2H12 H 0 0 N N N -1.039 5.500  -3.635 -4.898  -0.892 2.387  H122 NF 41 
NF H91  1H9  H 0 1 N N N -0.366 -0.144 -5.334 -7.970  -3.354 -0.415 H91  NF 42 
NF H81  1H8  H 0 1 N N N -1.771 -2.155 -5.306 -9.975  -3.336 -1.832 H81  NF 43 
NF H71  1H7  H 0 1 N N N -3.934 -2.182 -4.118 -10.994 -1.248 -2.551 H71  NF 44 
NF H61  1H6  H 0 1 N N N -5.707 -0.911 -2.799 -10.995 1.253  -2.548 H61  NF 45 
NF H51  1H5  H 0 1 N N N -6.443 1.198  -1.726 -9.975  3.340  -1.826 H51  NF 46 
NF H41  1H4  H 0 1 N N N -5.005 3.182  -1.778 -7.969  3.355  -0.410 H41  NF 47 
NF H212 2H21 H 0 0 N N N 1.133  5.525  -2.426 -3.648  -0.890 0.245  H212 NF 48 
NF H222 2H22 H 0 0 N N N 0.916  3.812  -2.031 -3.648  0.890  0.247  H222 NF 49 
NF H312 2H31 H 0 0 N N N -1.034 5.907  -1.421 -2.449  0.821  2.306  H312 NF 50 
NF H322 2H32 H 0 0 N N N -1.056 4.393  -0.828 -2.449  -0.826 2.305  H322 NF 51 
NF H412 2H41 H 0 0 N N N -0.479 6.180  0.693  -1.250  -0.890 0.245  H412 NF 52 
NF H422 2H42 H 0 0 N N N 1.051  6.360  -0.165 -1.250  0.890  0.246  H422 NF 53 
NF H512 2H51 H 0 0 N N N 0.668  4.824  2.028  0.000   0.888  2.388  H512 NF 54 
NF H522 2H52 H 0 0 N N N 0.253  3.614  0.811  0.000   -0.892 2.386  H522 NF 55 
NF H612 2H61 H 0 0 N N N 2.498  3.811  -0.179 1.249   -0.890 0.244  H612 NF 56 
NF H622 2H62 H 0 0 N N N 2.873  5.149  0.931  1.249   0.890  0.246  H622 NF 57 
NF H712 2H71 H 0 0 N N N 2.478  3.604  2.749  2.448   0.822  2.306  H712 NF 58 
NF H722 2H72 H 0 0 N N N 2.287  2.372  1.683  2.448   -0.826 2.304  H722 NF 59 
NF H812 2H81 H 0 0 N N N 4.491  2.387  1.021  3.648   -0.890 0.244  H812 NF 60 
NF H822 2H82 H 0 0 N N N 4.747  3.929  1.859  3.648   0.890  0.246  H822 NF 61 
NF H912 2H91 H 0 0 N N N 4.339  2.901  4.024  4.897   0.888  2.388  H912 NF 62 
NF H922 2H92 H 0 0 N N N 5.671  2.173  3.190  4.897   -0.892 2.386  H922 NF 63 
NF H93  3H9  H 0 1 N N N 0.483  0.193  5.358  7.968   -3.354 -0.418 H93  NF 64 
NF H83  3H8  H 0 1 N N N -0.605 -2.008 5.548  9.973   -3.336 -1.835 H83  NF 65 
NF H73  3H7  H 0 1 N N N 0.400  -4.009 4.512  10.993  -1.248 -2.554 H73  NF 66 
NF H63  3H6  H 0 1 N N N 2.328  -5.052 3.206  10.993  1.254  -2.551 H63  NF 67 
NF H53  3H5  H 0 1 N N N 4.478  -4.763 2.008  9.973   3.340  -1.829 H53  NF 68 
NF H43  3H4  H 0 1 N N N 5.501  -2.543 1.808  7.968   3.355  -0.410 H43  NF 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 
NF O11 C11  DOUB N N 1  
NF C11 N21  SING N N 2  
NF C11 CXT  SING N N 3  
NF N21 C12  SING N N 4  
NF N21 C31  SING N N 5  
NF C12 C22  SING N N 6  
NF C12 H112 SING N N 7  
NF C12 H122 SING N N 8  
NF C31 O31  DOUB N N 9  
NF C31 CX3  SING N N 10 
NF CX3 CXD  DOUB Y N 11 
NF CX3 C41  SING Y N 12 
NF CXD CXT  SING Y N 13 
NF CXD CXN  SING Y N 14 
NF CXT C91  DOUB Y N 15 
NF C91 C81  SING Y N 16 
NF C91 H91  SING N N 17 
NF C81 C71  DOUB Y N 18 
NF C81 H81  SING N N 19 
NF C71 CXN  SING Y N 20 
NF C71 H71  SING N N 21 
NF CXN C61  DOUB Y N 22 
NF C61 C51  SING Y N 23 
NF C61 H61  SING N N 24 
NF C51 C41  DOUB Y N 25 
NF C51 H51  SING N N 26 
NF C41 H41  SING N N 27 
NF C22 N32  SING N N 28 
NF C22 H212 SING N N 29 
NF C22 H222 SING N N 30 
NF N32 C42  SING N N 31 
NF N32 H312 SING N N 32 
NF N32 H322 SING N N 33 
NF C42 C52  SING N N 34 
NF C42 H412 SING N N 35 
NF C42 H422 SING N N 36 
NF C52 C62  SING N N 37 
NF C52 H512 SING N N 38 
NF C52 H522 SING N N 39 
NF C62 N72  SING N N 40 
NF C62 H612 SING N N 41 
NF C62 H622 SING N N 42 
NF N72 C82  SING N N 43 
NF N72 H712 SING N N 44 
NF N72 H722 SING N N 45 
NF C82 C92  SING N N 46 
NF C82 H812 SING N N 47 
NF C82 H822 SING N N 48 
NF O13 C13  DOUB N N 49 
NF C13 N23  SING N N 50 
NF C13 CXV  SING N N 51 
NF N23 C92  SING N N 52 
NF N23 C33  SING N N 53 
NF C92 H912 SING N N 54 
NF C92 H922 SING N N 55 
NF C33 O33  DOUB N N 56 
NF C33 CX5  SING N N 57 
NF CX5 CXF  DOUB Y N 58 
NF CX5 C43  SING Y N 59 
NF CXF CXV  SING Y N 60 
NF CXF CXP  SING Y N 61 
NF CXV C93  DOUB Y N 62 
NF C93 C83  SING Y N 63 
NF C93 H93  SING N N 64 
NF C83 C73  DOUB Y N 65 
NF C83 H83  SING N N 66 
NF C73 CXP  SING Y N 67 
NF C73 H73  SING N N 68 
NF CXP C63  DOUB Y N 69 
NF C63 C53  SING Y N 70 
NF C63 H63  SING N N 71 
NF C53 C43  DOUB Y N 72 
NF C53 H53  SING N N 73 
NF C43 H43  SING N N 74 
# 
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 
NF SMILES           ACDLabs              10.04 O=C3c1c2c(ccc1)cccc2C(=O)N3CC[NH2+]CCC[NH2+]CCN6C(=O)c5cccc4cccc(c45)C6=O                                                                                                                                
NF InChI            InChI                1.02b InChI=1/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2/p+2/fC31H30N4O4/h32-33H/q+2 
NF InChIKey         InChI                1.02b QUNOQBDEVTWCTA-DHIVLLPHCW                                                                                                                                                                                
NF SMILES_CANONICAL CACTVS               3.341 O=C1N(CC[NH2+]CCC[NH2+]CCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c5cccc6cccc1c56                                                                                                                                
NF SMILES           CACTVS               3.341 O=C1N(CC[NH2+]CCC[NH2+]CCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c5cccc6cccc1c56                                                                                                                                
NF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC[NH2+]CCC[NH2+]CCN4C(=O)c5cccc6c5c(ccc6)C4=O                                                                                                                              
NF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC[NH2+]CCC[NH2+]CCN4C(=O)c5cccc6c5c(ccc6)C4=O                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           NF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium" 
# 
