data_DCU
# 
_chem_comp.id                                    DCU 
_chem_comp.name                                  
;3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H44 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DECIDIUM 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2002-12-11 
_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                        484.719 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCU 
_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        1J07 
_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 
DCU C2   C2   C 0 1 N N N 39.111 24.078 4.951  1.655   -0.319 1.308  C2   DCU 1  
DCU C3   C3   C 0 1 N N N 38.871 24.003 3.408  0.539   -0.376 0.263  C3   DCU 2  
DCU C4   C4   C 0 1 N N N 39.099 22.666 2.667  -0.817  -0.236 0.957  C4   DCU 3  
DCU C5   C5   C 0 1 N N N 40.585 22.253 2.724  -1.933  -0.292 -0.088 C5   DCU 4  
DCU C6   C6   C 0 1 N N N 41.331 22.526 1.435  -3.290  -0.152 0.605  C6   DCU 5  
DCU C7   C7   C 0 1 N N N 42.634 21.962 1.312  -4.405  -0.209 -0.440 C7   DCU 6  
DCU C8   C8   C 0 1 N N N 43.321 22.170 -0.031 -5.762  -0.069 0.254  C8   DCU 7  
DCU C9   C9   C 0 1 N N N 44.852 22.381 0.078  -6.878  -0.126 -0.791 C9   DCU 8  
DCU C10  C10  C 0 1 N N N 45.594 21.689 -1.065 -8.234  0.015  -0.097 C10  DCU 9  
DCU C11  C11  C 0 1 N N N 46.836 22.410 -1.665 -9.350  -0.042 -1.142 C11  DCU 10 
DCU N12  N12  N 1 1 N N N 48.167 21.719 -1.441 -10.652 0.092  -0.476 N12  DCU 11 
DCU C13  C13  C 0 1 N N N 49.241 22.599 -1.915 -10.709 1.378  0.232  C13  DCU 12 
DCU C14  C14  C 0 1 N N N 48.258 20.436 -2.198 -10.826 -1.004 0.486  C14  DCU 13 
DCU C15  C15  C 0 1 N N N 48.428 21.438 -0.007 -11.724 0.038  -1.480 C15  DCU 14 
DCU C16  C16  C 0 1 Y N N 41.184 27.210 9.487  6.686   -0.812 -1.265 C16  DCU 15 
DCU C17  C17  C 0 1 Y N N 40.531 26.697 8.321  5.449   -0.707 -0.633 C17  DCU 16 
DCU C18  C18  C 0 1 Y N N 41.324 26.690 7.056  4.907   0.568  -0.346 C18  DCU 17 
DCU C19  C19  C 0 1 Y N N 42.654 27.267 7.117  5.620   1.713  -0.700 C19  DCU 18 
DCU C20  C20  C 0 1 Y N N 43.247 27.780 8.304  6.846   1.583  -1.327 C20  DCU 19 
DCU C21  C21  C 0 1 Y N N 42.507 27.748 9.505  7.371   0.320  -1.605 C21  DCU 20 
DCU C22  C22  C 0 1 Y N N 40.885 25.836 5.978  3.602   0.640  0.316  C22  DCU 21 
DCU N23  N23  N 1 1 Y N N 39.631 25.127 6.040  2.954   -0.453 0.644  N23  DCU 22 
DCU C24  C24  C 0 1 Y N N 38.786 25.303 7.185  3.418   -1.688 0.396  C24  DCU 23 
DCU C25  C25  C 0 1 Y N N 39.208 26.164 8.312  4.665   -1.884 -0.242 C25  DCU 24 
DCU C26  C26  C 0 1 Y N N 37.568 24.552 7.413  2.665   -2.811 0.772  C26  DCU 25 
DCU C27  C27  C 0 1 Y N N 36.787 24.588 8.599  3.149   -4.078 0.515  C27  DCU 26 
DCU C28  C28  C 0 1 Y N N 37.210 25.411 9.639  4.382   -4.255 -0.117 C28  DCU 27 
DCU C29  C29  C 0 1 Y N N 38.396 26.171 9.466  5.130   -3.176 -0.490 C29  DCU 28 
DCU C30  C30  C 0 1 Y N N 41.756 25.744 4.755  3.009   1.962  0.622  C30  DCU 29 
DCU C31  C31  C 0 1 Y N N 42.774 24.733 4.683  2.742   2.866  -0.407 C31  DCU 30 
DCU C32  C32  C 0 1 Y N N 43.643 24.672 3.556  2.190   4.096  -0.115 C32  DCU 31 
DCU C33  C33  C 0 1 Y N N 43.505 25.605 2.500  1.900   4.434  1.195  C33  DCU 32 
DCU C34  C34  C 0 1 Y N N 42.492 26.607 2.564  2.163   3.542  2.220  C34  DCU 33 
DCU C35  C35  C 0 1 Y N N 41.618 26.673 3.694  2.709   2.307  1.940  C35  DCU 34 
DCU N36  N36  N 0 1 N N N 44.540 28.337 8.304  7.566   2.725  -1.684 N36  DCU 35 
DCU N37  N37  N 0 1 N N N 35.622 23.815 8.769  2.398   -5.194 0.889  N37  DCU 36 
DCU H21A 1H2  H 0 0 N N N 39.779 23.203 5.129  1.612   0.635  1.833  H21A DCU 37 
DCU H22  2H2  H 0 1 N N N 38.114 23.789 5.359  1.526   -1.133 2.022  H22  DCU 38 
DCU H31A 1H3  H 0 0 N N N 39.483 24.793 2.914  0.581   -1.330 -0.262 H31A DCU 39 
DCU H32A 2H3  H 0 0 N N N 37.837 24.358 3.191  0.668   0.438  -0.451 H32A DCU 40 
DCU H41  1H4  H 0 1 N N N 38.722 22.706 1.618  -0.860  0.719  1.482  H41  DCU 41 
DCU H42  2H4  H 0 1 N N N 38.432 21.861 3.055  -0.946  -1.049 1.670  H42  DCU 42 
DCU H51  1H5  H 0 1 N N N 40.688 21.184 3.023  -1.891  -1.247 -0.614 H51  DCU 43 
DCU H52  2H5  H 0 1 N N N 41.098 22.736 3.589  -1.804  0.521  -0.802 H52  DCU 44 
DCU H61  1H6  H 0 1 N N N 41.383 23.626 1.261  -3.332  0.802  1.131  H61  DCU 45 
DCU H62  2H6  H 0 1 N N N 40.705 22.210 0.568  -3.418  -0.966 1.319  H62  DCU 46 
DCU H71  1H7  H 0 1 N N N 42.602 20.875 1.558  -4.363  -1.163 -0.965 H71  DCU 47 
DCU H72  2H7  H 0 1 N N N 43.288 22.334 2.135  -4.277  0.605  -1.153 H72  DCU 48 
DCU H81  1H8  H 0 1 N N N 42.847 23.011 -0.589 -5.804  0.885  0.779  H81  DCU 49 
DCU H82  2H8  H 0 1 N N N 43.088 21.330 -0.726 -5.891  -0.883 0.968  H82  DCU 50 
DCU H91  1H9  H 0 1 N N N 45.239 22.056 1.072  -6.835  -1.080 -1.316 H91  DCU 51 
DCU H92  2H9  H 0 1 N N N 45.112 23.464 0.137  -6.749  0.688  -1.505 H92  DCU 52 
DCU H101 1H10 H 0 0 N N N 44.873 21.458 -1.883 -8.277  0.969  0.428  H101 DCU 53 
DCU H102 2H10 H 0 0 N N N 45.886 20.662 -0.744 -8.363  -0.799 0.617  H102 DCU 54 
DCU H111 1H11 H 0 0 N N N 46.884 23.460 -1.292 -9.308  -0.996 -1.668 H111 DCU 55 
DCU H112 2H11 H 0 0 N N N 46.681 22.594 -2.754 -9.221  0.771  -1.856 H112 DCU 56 
DCU H131 1H13 H 0 0 N N N 49.202 23.610 -1.447 -9.915  1.419  0.976  H131 DCU 57 
DCU H132 2H13 H 0 0 N N N 50.220 22.091 -1.750 -10.581 2.192  -0.482 H132 DCU 58 
DCU H133 3H13 H 0 0 N N N 49.097 22.914 -2.975 -11.676 1.478  0.726  H133 DCU 59 
DCU H141 1H14 H 0 0 N N N 48.058 20.590 -3.284 -11.792 -0.904 0.980  H141 DCU 60 
DCU H142 2H14 H 0 0 N N N 49.237 19.928 -2.033 -10.783 -1.958 -0.040 H142 DCU 61 
DCU H143 3H14 H 0 0 N N N 47.404 19.761 -1.957 -10.031 -0.964 1.230  H143 DCU 62 
DCU H151 1H15 H 0 0 N N N 47.592 20.855 0.446  -11.595 0.852  -2.193 H151 DCU 63 
DCU H152 2H15 H 0 0 N N N 49.407 20.930 0.158  -11.681 -0.916 -2.005 H152 DCU 64 
DCU H153 3H15 H 0 0 N N N 48.351 22.367 0.604  -12.690 0.138  -0.985 H153 DCU 65 
DCU H16  H16  H 0 1 N N N 40.628 27.189 10.440 7.102   -1.784 -1.485 H16  DCU 66 
DCU H19  H19  H 0 1 N N N 43.257 27.319 6.195  5.219   2.693  -0.487 H19  DCU 67 
DCU H21  H21  H 0 1 N N N 42.953 28.135 10.437 8.330   0.236  -2.095 H21  DCU 68 
DCU H26  H26  H 0 1 N N N 37.201 23.892 6.609  1.711   -2.685 1.261  H26  DCU 69 
DCU H28  H28  H 0 1 N N N 36.623 25.459 10.572 4.747   -5.253 -0.311 H28  DCU 70 
DCU H29  H29  H 0 1 N N N 38.713 26.822 10.298 6.082   -3.323 -0.978 H29  DCU 71 
DCU H31  H31  H 0 1 N N N 42.889 23.999 5.498  2.968   2.603  -1.430 H31  DCU 72 
DCU H32  H32  H 0 1 N N N 44.427 23.898 3.501  1.983   4.796  -0.910 H32  DCU 73 
DCU H33  H33  H 0 1 N N N 44.183 25.552 1.632  1.468   5.398  1.419  H33  DCU 74 
DCU H34  H34  H 0 1 N N N 42.384 27.331 1.739  1.936   3.813  3.241  H34  DCU 75 
DCU H35  H35  H 0 1 N N N 40.832 27.445 3.748  2.914   1.612  2.741  H35  DCU 76 
DCU H361 1H36 H 0 0 N N N 44.563 29.074 7.599  8.426   2.639  -2.124 H361 DCU 77 
DCU H362 2H36 H 0 0 N N N 44.965 28.705 9.155  7.205   3.605  -1.493 H362 DCU 78 
DCU H371 1H37 H 0 0 N N N 35.873 22.841 8.597  1.541   -5.077 1.328  H371 DCU 79 
DCU H372 2H37 H 0 0 N N N 35.061 23.841 9.621  2.734   -6.086 0.710  H372 DCU 80 
# 
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 
DCU C2  C3   SING N N 1  
DCU C2  N23  SING N N 2  
DCU C2  H21A SING N N 3  
DCU C2  H22  SING N N 4  
DCU C3  C4   SING N N 5  
DCU C3  H31A SING N N 6  
DCU C3  H32A SING N N 7  
DCU C4  C5   SING N N 8  
DCU C4  H41  SING N N 9  
DCU C4  H42  SING N N 10 
DCU C5  C6   SING N N 11 
DCU C5  H51  SING N N 12 
DCU C5  H52  SING N N 13 
DCU C6  C7   SING N N 14 
DCU C6  H61  SING N N 15 
DCU C6  H62  SING N N 16 
DCU C7  C8   SING N N 17 
DCU C7  H71  SING N N 18 
DCU C7  H72  SING N N 19 
DCU C8  C9   SING N N 20 
DCU C8  H81  SING N N 21 
DCU C8  H82  SING N N 22 
DCU C9  C10  SING N N 23 
DCU C9  H91  SING N N 24 
DCU C9  H92  SING N N 25 
DCU C10 C11  SING N N 26 
DCU C10 H101 SING N N 27 
DCU C10 H102 SING N N 28 
DCU C11 N12  SING N N 29 
DCU C11 H111 SING N N 30 
DCU C11 H112 SING N N 31 
DCU N12 C13  SING N N 32 
DCU N12 C14  SING N N 33 
DCU N12 C15  SING N N 34 
DCU C13 H131 SING N N 35 
DCU C13 H132 SING N N 36 
DCU C13 H133 SING N N 37 
DCU C14 H141 SING N N 38 
DCU C14 H142 SING N N 39 
DCU C14 H143 SING N N 40 
DCU C15 H151 SING N N 41 
DCU C15 H152 SING N N 42 
DCU C15 H153 SING N N 43 
DCU C16 C17  DOUB Y N 44 
DCU C16 C21  SING Y N 45 
DCU C16 H16  SING N N 46 
DCU C17 C18  SING Y N 47 
DCU C17 C25  SING Y N 48 
DCU C18 C19  DOUB Y N 49 
DCU C18 C22  SING Y N 50 
DCU C19 C20  SING Y N 51 
DCU C19 H19  SING N N 52 
DCU C20 C21  DOUB Y N 53 
DCU C20 N36  SING N N 54 
DCU C21 H21  SING N N 55 
DCU C22 N23  DOUB Y N 56 
DCU C22 C30  SING N N 57 
DCU N23 C24  SING Y N 58 
DCU C24 C25  DOUB Y N 59 
DCU C24 C26  SING Y N 60 
DCU C25 C29  SING Y N 61 
DCU C26 C27  DOUB Y N 62 
DCU C26 H26  SING N N 63 
DCU C27 C28  SING Y N 64 
DCU C27 N37  SING N N 65 
DCU C28 C29  DOUB Y N 66 
DCU C28 H28  SING N N 67 
DCU C29 H29  SING N N 68 
DCU C30 C31  DOUB Y N 69 
DCU C30 C35  SING Y N 70 
DCU C31 C32  SING Y N 71 
DCU C31 H31  SING N N 72 
DCU C32 C33  DOUB Y N 73 
DCU C32 H32  SING N N 74 
DCU C33 C34  SING Y N 75 
DCU C33 H33  SING N N 76 
DCU C34 C35  DOUB Y N 77 
DCU C34 H34  SING N N 78 
DCU C35 H35  SING N N 79 
DCU N36 H361 SING N N 80 
DCU N36 H362 SING N N 81 
DCU N37 H371 SING N N 82 
DCU N37 H372 SING N N 83 
# 
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 
DCU SMILES           ACDLabs              10.04 c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CCCCCCCCCC[N+](C)(C)C)N                                                                                                                                                
DCU InChI            InChI                1.02b InChI=1/C32H43N4/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31-24-27(34)18-20-29(31)28-19-17-26(33)23-30(28)32(35)25-15-11-10-12-16-25/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3/q+1/p+1/fC32H44N4/h34H/q+2 
DCU InChIKey         InChI                1.02b VMVDKYYLBXQMAD-UJBKMKENCB                                                                                                                                                                                     
DCU SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4                                                                                                                                                    
DCU SMILES           CACTVS               3.341 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4                                                                                                                                                    
DCU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N                                                                                                                                                    
DCU SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N                                                                                                                                                    
# 
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 
DCU "SYSTEMATIC NAME" ACDLabs              10.04 3,8-diamino-6-phenyl-5-[10-(trimethylammonio)decyl]phenanthridinium       
DCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 10-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)decyl-trimethyl-azanium 
# 
