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 2020-06-17 _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 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" NF InChI InChI 1.03 "InChI=1S/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" NF InChIKey InChI 1.03 QUNOQBDEVTWCTA-UHFFFAOYSA-P # _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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NF "Create component" 1999-09-02 RCSB NF "Modify descriptor" 2011-06-04 RCSB NF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NF _pdbx_chem_comp_synonyms.name LU-79553 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##