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 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 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 Y 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 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" DCU InChI InChI 1.03 "InChI=1S/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" DCU InChIKey InChI 1.03 VMVDKYYLBXQMAD-UHFFFAOYSA-O # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DCU "Create component" 2002-12-11 RCSB DCU "Modify aromatic_flag" 2011-06-04 RCSB DCU "Modify descriptor" 2011-06-04 RCSB DCU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DCU _pdbx_chem_comp_synonyms.name DECIDIUM _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##