data_L94 # _chem_comp.id L94 _chem_comp.name "N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H36 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2011-02-09 _chem_comp.pdbx_modified_date 2011-06-10 _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 336.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L94 _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 2L94 _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 L94 C1 C1 C 0 1 Y N N 6.216 -1.399 -2.070 -1.350 -1.361 0.318 C1 L94 1 L94 C2 C2 C 0 1 Y N N 5.423 -0.923 -3.168 -0.671 -2.569 0.156 C2 L94 2 L94 C3 C3 C 0 1 Y N N 4.473 0.057 -3.003 0.671 -2.568 -0.158 C3 L94 3 L94 C4 C4 C 0 1 Y N N 4.230 0.663 -1.729 1.350 -1.359 -0.314 C4 L94 4 L94 C5 C5 C 0 1 Y N N 4.999 0.163 -0.627 0.670 -0.152 -0.153 C5 L94 5 L94 C6 C6 C 0 1 Y N N 5.942 -0.821 -0.789 -0.671 -0.153 0.162 C6 L94 6 L94 C11 C11 C 0 1 N N N 7.184 -2.349 -2.229 -2.794 -1.362 0.649 C11 L94 7 L94 N111 1N11 N 0 0 N N N 7.490 -2.887 -3.429 -3.332 -2.399 1.380 1N11 L94 8 L94 N114 4N11 N 0 0 N N N 2.559 2.152 -2.565 3.328 -2.390 -1.390 4N11 L94 9 L94 C14 C14 C 0 1 N N N 3.316 1.661 -1.561 2.792 -1.358 -0.651 C14 L94 10 L94 N21 N21 N 1 1 N N N 7.916 -2.822 -1.190 -3.554 -0.384 0.250 N21 L94 11 L94 N24 N24 N 1 1 N N N 3.091 2.249 -0.362 3.554 -0.382 -0.248 N24 L94 12 L94 C31 C31 C 0 1 N N N 9.324 -3.213 -1.220 -4.982 -0.384 0.578 C31 L94 13 L94 C34 C34 C 0 1 N N N 1.886 2.974 0.029 4.981 -0.381 -0.581 C34 L94 14 L94 C41 C41 C 0 1 N N N 10.155 -2.037 -0.682 -5.640 0.868 -0.005 C41 L94 15 L94 C44 C44 C 0 1 N N N 0.800 1.937 0.371 5.641 0.867 0.008 C44 L94 16 L94 C51 C51 C 0 1 N N N 11.654 -2.366 -0.710 -7.131 0.867 0.337 C51 L94 17 L94 C54 C54 C 0 1 N N N -0.539 2.587 0.764 7.131 0.868 -0.340 C54 L94 18 L94 N61 N61 N 1 1 N N N 12.428 -1.212 -0.126 -7.763 2.069 -0.222 N61 L94 19 L94 N64 N64 N 1 1 N N N -0.595 2.890 2.240 7.764 2.067 0.225 N64 L94 20 L94 C71 C71 C 0 1 N N N 13.902 -1.420 -0.344 -7.701 2.017 -1.689 C71 L94 21 L94 C74 C74 C 0 1 N N N -1.889 3.597 2.542 7.707 2.006 1.692 C74 L94 22 L94 C81 C81 C 0 1 N N N 12.150 -1.070 1.350 -9.166 2.130 0.206 C81 L94 23 L94 C84 C84 C 0 1 N N N 0.550 3.756 2.686 9.167 2.130 -0.208 C84 L94 24 L94 H2 H2 H 0 1 N N N 5.577 -1.346 -4.150 -1.196 -3.505 0.277 H2 L94 25 L94 H3 H3 H 0 1 N N N 3.895 0.378 -3.857 1.197 -3.503 -0.282 H3 L94 26 L94 H5 H5 H 0 1 N N N 4.831 0.572 0.358 1.196 0.784 -0.274 H5 L94 27 L94 H6 H6 H 0 1 N N N 6.492 -1.169 0.073 -1.197 0.782 0.287 H6 L94 28 L94 H111 H111 H 0 0 N N N 8.209 -3.579 -3.498 -2.766 -3.128 1.677 H111 L94 29 L94 H411 H411 H 0 0 N N N 1.904 2.886 -2.385 2.760 -3.118 -1.690 H411 L94 30 L94 H11A H11A H 0 0 N N N 6.998 -2.594 -4.249 -4.278 -2.400 1.597 H11A L94 31 L94 H41A H41A H 0 0 N N N 2.653 1.782 -3.489 4.272 -2.390 -1.610 H41A L94 32 L94 H121 H121 H 0 0 N N N 7.444 -2.913 -0.313 -3.175 0.346 -0.264 H121 L94 33 L94 H424 H424 H 0 0 N N N 3.819 2.180 0.320 3.177 0.344 0.273 H424 L94 34 L94 H131 H131 H 0 0 N N N 9.480 -4.102 -0.591 -5.451 -1.272 0.154 H131 L94 35 L94 H434 H434 H 0 0 N N N 2.094 3.604 0.906 5.451 -1.272 -0.164 H434 L94 36 L94 H13A H13A H 0 0 N N N 9.627 -3.446 -2.251 -5.106 -0.390 1.661 H13A L94 37 L94 H43A H43A H 0 0 N N N 1.547 3.615 -0.798 5.101 -0.379 -1.664 H43A L94 38 L94 H141 H141 H 0 0 N N N 9.971 -1.152 -1.309 -5.170 1.756 0.419 H141 L94 39 L94 H444 H444 H 0 0 N N N 0.633 1.304 -0.513 5.170 1.758 -0.408 H444 L94 40 L94 H14A H14A H 0 0 N N N 9.853 -1.831 0.356 -5.516 0.873 -1.088 H14A L94 41 L94 H44A H44A H 0 0 N N N 1.153 1.330 1.218 5.520 0.865 1.091 H44A L94 42 L94 H151 H151 H 0 0 N N N 11.843 -3.273 -0.117 -7.601 -0.021 -0.087 H151 L94 43 L94 H454 H454 H 0 0 N N N -0.654 3.527 0.205 7.601 -0.022 0.077 H454 L94 44 L94 H15A H15A H 0 0 N N N 11.974 -2.535 -1.749 -7.255 0.862 1.420 H15A L94 45 L94 H45A H45A H 0 0 N N N -1.356 1.895 0.513 7.251 0.870 -1.423 H45A L94 46 L94 H161 H161 H 0 0 N N N 12.136 -0.374 -0.587 -7.275 2.889 0.106 H161 L94 47 L94 H464 H464 H 0 0 N N N -0.532 2.023 2.734 7.276 2.889 -0.096 H464 L94 48 L94 H171 H171 H 0 0 N N N 14.460 -0.574 0.085 -8.227 1.132 -2.044 H171 L94 49 L94 H474 H474 H 0 0 N N N -1.941 3.824 3.617 8.178 2.895 2.111 H474 L94 50 L94 H17A H17A H 0 0 N N N 14.217 -2.353 0.146 -8.169 2.909 -2.104 H17A L94 51 L94 H47A H47A H 0 0 N N N -1.938 4.534 1.967 6.667 1.959 2.014 H47A L94 52 L94 H17B H17B H 0 0 N N N 14.107 -1.485 -1.423 -6.659 1.973 -2.007 H17B L94 53 L94 H47B H47B H 0 0 N N N -2.734 2.951 2.262 8.236 1.117 2.039 H47B L94 54 L94 H181 H181 H 0 0 N N N 12.725 -0.223 1.752 -9.212 2.168 1.295 H181 L94 55 L94 H484 H484 H 0 0 N N N 0.466 3.949 3.766 9.209 2.175 -1.296 H484 L94 56 L94 H18A H18A H 0 0 N N N 11.076 -0.890 1.505 -9.635 3.022 -0.209 H18A L94 57 L94 H48A H48A H 0 0 N N N 1.500 3.242 2.478 9.637 3.020 0.211 H48A L94 58 L94 H18B H18B H 0 0 N N N 12.446 -1.993 1.869 -9.693 1.244 -0.148 H18B L94 59 L94 H48B H48B H 0 0 N N N 0.522 4.711 2.140 9.694 1.242 0.139 H48B L94 60 # 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 L94 C1 C2 DOUB Y N 1 L94 C1 C6 SING Y N 2 L94 C1 C11 SING N N 3 L94 C2 C3 SING Y N 4 L94 C2 H2 SING N N 5 L94 C3 C4 DOUB Y N 6 L94 C3 H3 SING N N 7 L94 C4 C5 SING Y N 8 L94 C4 C14 SING N N 9 L94 C5 C6 DOUB Y N 10 L94 C5 H5 SING N N 11 L94 C6 H6 SING N N 12 L94 C11 N111 SING N N 13 L94 C11 N21 DOUB N N 14 L94 N111 H111 SING N N 15 L94 N111 H11A SING N N 16 L94 N114 C14 SING N N 17 L94 N114 H411 SING N N 18 L94 N114 H41A SING N N 19 L94 C14 N24 DOUB N N 20 L94 N21 C31 SING N N 21 L94 N21 H121 SING N N 22 L94 N24 C34 SING N N 23 L94 N24 H424 SING N N 24 L94 C31 C41 SING N N 25 L94 C31 H131 SING N N 26 L94 C31 H13A SING N N 27 L94 C34 C44 SING N N 28 L94 C34 H434 SING N N 29 L94 C34 H43A SING N N 30 L94 C41 C51 SING N N 31 L94 C41 H141 SING N N 32 L94 C41 H14A SING N N 33 L94 C44 C54 SING N N 34 L94 C44 H444 SING N N 35 L94 C44 H44A SING N N 36 L94 C51 N61 SING N N 37 L94 C51 H151 SING N N 38 L94 C51 H15A SING N N 39 L94 C54 N64 SING N N 40 L94 C54 H454 SING N N 41 L94 C54 H45A SING N N 42 L94 N61 C71 SING N N 43 L94 N61 C81 SING N N 44 L94 N61 H161 SING N N 45 L94 N64 C74 SING N N 46 L94 N64 C84 SING N N 47 L94 N64 H464 SING N N 48 L94 C71 H171 SING N N 49 L94 C71 H17A SING N N 50 L94 C71 H17B SING N N 51 L94 C74 H474 SING N N 52 L94 C74 H47A SING N N 53 L94 C74 H47B SING N N 54 L94 C81 H181 SING N N 55 L94 C81 H18A SING N N 56 L94 C81 H18B SING N N 57 L94 C84 H484 SING N N 58 L94 C84 H48A SING N N 59 L94 C84 H48B SING N N 60 # 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 L94 SMILES ACDLabs 12.01 "C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N" L94 InChI InChI 1.03 "InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4" L94 InChIKey InChI 1.03 QAWYYAYHHZQCLB-UHFFFAOYSA-R L94 SMILES_CANONICAL CACTVS 3.370 "C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C" L94 SMILES CACTVS 3.370 "C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C" L94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N" L94 SMILES "OpenEye OEToolkits" 1.7.2 "C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)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 L94 "SYSTEMATIC NAME" ACDLabs 12.01 "(Z,Z)-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis{[3-(dimethylammonio)propyl]ammonium}" L94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[azanyl-[4-[(Z)-azanyl-[3-(dimethylazaniumyl)propylazaniumylidene]methyl]phenyl]methylidene]azaniumylpropyl-dimethyl-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 L94 "Create component" 2011-02-09 RCSB L94 "Modify descriptor" 2011-06-04 RCSB L94 "Modify name" 2011-06-07 RCSB L94 "Modify descriptor" 2011-06-07 RCSB L94 "Modify identifier" 2011-06-07 RCSB #