data_55U # _chem_comp.id 55U _chem_comp.name "N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-30 _chem_comp.pdbx_modified_date 2015-09-11 _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 321.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55U _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5CXZ _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 55U C10 C1 C 0 1 Y N N 1.332 -1.059 15.910 -0.244 0.865 -0.003 C10 55U 1 55U C15 C2 C 0 1 Y N N 6.189 0.284 15.942 4.023 3.351 0.001 C15 55U 2 55U C17 C3 C 0 1 Y N N 3.860 0.019 15.370 2.389 1.625 -0.005 C17 55U 3 55U C20 C4 C 0 1 N N N 1.937 1.962 12.453 2.562 -2.136 -0.009 C20 55U 4 55U C21 C5 C 0 1 N N N 1.071 3.147 12.864 3.809 -3.022 -0.012 C21 55U 5 55U C22 C6 C 0 1 N N N 1.415 3.913 14.138 3.389 -4.494 -0.013 C22 55U 6 55U C01 C7 C 0 1 N N N -5.116 -2.500 15.843 -6.713 0.181 0.006 C01 55U 7 55U N02 N1 N 0 1 N N N -3.996 -2.914 16.679 -5.637 -0.813 0.003 N02 55U 8 55U C03 C8 C 0 1 N N N -4.296 -3.607 17.926 -5.959 -2.242 0.002 C03 55U 9 55U C04 C9 C 0 1 Y N N -2.627 -2.461 16.390 -4.305 -0.399 0.002 C04 55U 10 55U C05 C10 C 0 1 Y N N -2.345 -1.484 15.407 -3.284 -1.343 -0.006 C05 55U 11 55U C06 C11 C 0 1 Y N N -1.028 -0.997 15.273 -1.967 -0.935 -0.008 C06 55U 12 55U C07 C12 C 0 1 Y N N 0.018 -1.499 16.092 -1.659 0.425 -0.002 C07 55U 13 55U C08 C13 C 0 1 Y N N -0.258 -2.518 17.010 -2.685 1.370 0.006 C08 55U 14 55U C09 C14 C 0 1 Y N N -1.567 -3.001 17.143 -4.000 0.958 0.003 C09 55U 15 55U C11 C15 C 0 1 Y N N 2.431 -1.346 16.755 0.040 2.218 0.003 C11 55U 16 55U C12 C16 C 0 1 Y N N 3.689 -0.853 16.439 1.386 2.628 0.002 C12 55U 17 55U N13 N2 N 0 1 Y N N 4.764 -1.124 17.253 1.729 3.917 0.008 N13 55U 18 55U C14 C17 C 0 1 Y N N 6.009 -0.574 17.026 2.990 4.284 0.008 C14 55U 19 55U C16 C18 C 0 1 Y N N 5.125 0.564 15.117 3.737 2.013 -0.007 C16 55U 20 55U C18 C19 C 0 1 Y N N 2.729 0.365 14.616 2.002 0.266 -0.006 C18 55U 21 55U N19 N3 N 0 1 N N N 2.664 1.269 13.492 2.964 -0.727 -0.008 N19 55U 22 55U N23 N4 N 0 1 N N N 1.142 5.351 14.097 4.587 -5.344 -0.015 N23 55U 23 55U N24 N5 N 0 1 Y N N 1.517 -0.187 14.880 0.723 -0.054 -0.005 N24 55U 24 55U H1 H1 H 0 1 N N N 7.156 0.725 15.752 5.050 3.684 0.000 H1 55U 25 55U H2 H2 H 0 1 N N N 1.279 1.227 11.966 1.967 -2.343 -0.899 H2 55U 26 55U H3 H3 H 0 1 N N N 2.675 2.331 11.726 1.969 -2.345 0.881 H3 55U 27 55U H4 H4 H 0 1 N N N 1.102 3.870 12.036 4.402 -2.813 -0.902 H4 55U 28 55U H5 H5 H 0 1 N N N 0.045 2.769 12.983 4.404 -2.815 0.878 H5 55U 29 55U H6 H6 H 0 1 N N N 0.831 3.480 14.963 2.796 -4.703 0.878 H6 55U 30 55U H7 H7 H 0 1 N N N 2.488 3.776 14.337 2.795 -4.701 -0.902 H7 55U 31 55U H8 H8 H 0 1 N N N -6.045 -2.945 16.227 -6.979 0.426 1.034 H8 55U 32 55U H9 H9 H 0 1 N N N -5.200 -1.403 15.860 -6.377 1.082 -0.508 H9 55U 33 55U H10 H10 H 0 1 N N N -4.947 -2.839 14.810 -7.584 -0.226 -0.507 H10 55U 34 55U H11 H11 H 0 1 N N N -3.357 -3.854 18.444 -7.041 -2.371 0.004 H11 55U 35 55U H12 H12 H 0 1 N N N -4.909 -2.957 18.568 -5.539 -2.709 -0.889 H12 55U 36 55U H13 H13 H 0 1 N N N -4.849 -4.533 17.707 -5.536 -2.711 0.891 H13 55U 37 55U H14 H14 H 0 1 N N N -3.131 -1.114 14.765 -3.523 -2.396 -0.011 H14 55U 38 55U H15 H15 H 0 1 N N N -0.813 -0.234 14.540 -1.175 -1.669 -0.014 H15 55U 39 55U H16 H16 H 0 1 N N N 0.536 -2.931 17.615 -2.449 2.424 0.011 H16 55U 40 55U H17 H17 H 0 1 N N N -1.767 -3.804 17.837 -4.795 1.690 0.004 H17 55U 41 55U H18 H18 H 0 1 N N N 2.291 -1.946 17.642 -0.756 2.947 0.008 H18 55U 42 55U H19 H19 H 0 1 N N N 6.836 -0.806 17.681 3.232 5.336 0.013 H19 55U 43 55U H20 H20 H 0 1 N N N 5.267 1.212 14.264 4.526 1.276 -0.013 H20 55U 44 55U H21 H21 H 0 1 N N N 3.343 0.820 12.912 3.905 -0.491 -0.009 H21 55U 45 55U H22 H22 H 0 1 N N N 1.398 5.764 14.971 5.187 -5.126 0.766 H22 55U 46 55U H23 H23 H 0 1 N N N 1.674 5.770 13.361 4.336 -6.322 -0.016 H23 55U 47 # 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 55U C20 C21 SING N N 1 55U C20 N19 SING N N 2 55U C21 C22 SING N N 3 55U N19 C18 SING N N 4 55U N23 C22 SING N N 5 55U C18 N24 DOUB Y N 6 55U C18 C17 SING Y N 7 55U N24 C10 SING Y N 8 55U C16 C17 DOUB Y N 9 55U C16 C15 SING Y N 10 55U C06 C05 DOUB Y N 11 55U C06 C07 SING Y N 12 55U C17 C12 SING Y N 13 55U C05 C04 SING Y N 14 55U C01 N02 SING N N 15 55U C10 C07 SING N N 16 55U C10 C11 DOUB Y N 17 55U C15 C14 DOUB Y N 18 55U C07 C08 DOUB Y N 19 55U C04 N02 SING N N 20 55U C04 C09 DOUB Y N 21 55U C12 C11 SING Y N 22 55U C12 N13 DOUB Y N 23 55U N02 C03 SING N N 24 55U C08 C09 SING Y N 25 55U C14 N13 SING Y N 26 55U C15 H1 SING N N 27 55U C20 H2 SING N N 28 55U C20 H3 SING N N 29 55U C21 H4 SING N N 30 55U C21 H5 SING N N 31 55U C22 H6 SING N N 32 55U C22 H7 SING N N 33 55U C01 H8 SING N N 34 55U C01 H9 SING N N 35 55U C01 H10 SING N N 36 55U C03 H11 SING N N 37 55U C03 H12 SING N N 38 55U C03 H13 SING N N 39 55U C05 H14 SING N N 40 55U C06 H15 SING N N 41 55U C08 H16 SING N N 42 55U C09 H17 SING N N 43 55U C11 H18 SING N N 44 55U C14 H19 SING N N 45 55U C16 H20 SING N N 46 55U N19 H21 SING N N 47 55U N23 H22 SING N N 48 55U N23 H23 SING N N 49 # 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 55U SMILES ACDLabs 12.01 "c3(c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN" 55U InChI InChI 1.03 "InChI=1S/C19H23N5/c1-24(2)15-8-6-14(7-9-15)17-13-18-16(5-3-11-21-18)19(23-17)22-12-4-10-20/h3,5-9,11,13H,4,10,12,20H2,1-2H3,(H,22,23)" 55U InChIKey InChI 1.03 RIWJHDIYQSQOAT-UHFFFAOYSA-N 55U SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)c2cc3ncccc3c(NCCCN)n2" 55U SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)c2cc3ncccc3c(NCCCN)n2" 55U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1ccc(cc1)c2cc3c(cccn3)c(n2)NCCCN" 55U SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1ccc(cc1)c2cc3c(cccn3)c(n2)NCCCN" # 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 55U "SYSTEMATIC NAME" ACDLabs 12.01 "N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine" 55U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-[7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 55U "Create component" 2015-07-30 RCSB 55U "Initial release" 2015-09-16 RCSB #