data_LLJ # _chem_comp.id LLJ _chem_comp.name "6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H44 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophane" _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2012-02-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 516.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLJ _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 2LLJ _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 LLJ C1 C1 C 0 1 Y N N 19.852 24.637 33.004 7.157 -2.027 -0.050 C1 LLJ 1 LLJ N1 N1 N 1 1 N N N 20.092 17.139 33.042 -3.072 -3.480 -0.462 N1 LLJ 2 LLJ O1 O1 O 0 1 N N N 18.197 18.617 34.398 0.409 -4.010 0.419 O1 LLJ 3 LLJ C2 C2 C 0 1 Y N N 19.696 23.702 34.023 5.777 -2.176 0.079 C2 LLJ 4 LLJ N2 N2 N 1 1 N N N 18.600 21.502 34.494 3.866 -3.557 -0.505 N2 LLJ 5 LLJ O2 O2 O 0 1 N N N 28.912 21.293 33.938 -0.400 3.973 0.379 O2 LLJ 6 LLJ C3 C3 C 0 1 Y N N 21.119 25.133 32.687 7.726 -0.793 -0.119 C3 LLJ 7 LLJ N3 N3 N 1 1 N N N 28.193 19.915 31.576 -3.893 3.572 -0.530 N3 LLJ 8 LLJ C4 C4 C 0 1 Y N N 22.228 24.737 33.436 6.913 0.352 -0.060 C4 LLJ 9 LLJ N4 N4 N 1 1 N N N 26.884 23.302 34.916 3.057 3.472 -0.423 N4 LLJ 10 LLJ C5 C5 C 0 1 Y N N 22.027 23.917 34.579 5.510 0.201 0.071 C5 LLJ 11 LLJ C6 C6 C 0 1 Y N N 20.765 23.400 34.870 4.958 -1.090 0.140 C6 LLJ 12 LLJ C7 C7 C 0 1 Y N N 23.536 25.008 33.002 7.463 1.643 -0.129 C7 LLJ 13 LLJ C8 C8 C 0 1 Y N N 24.549 24.508 33.781 6.643 2.728 -0.071 C8 LLJ 14 LLJ C9 C9 C 0 1 Y N N 24.394 23.791 34.964 5.263 2.580 0.056 C9 LLJ 15 LLJ C10 C10 C 0 1 Y N N 23.098 23.466 35.356 4.695 1.345 0.127 C10 LLJ 16 LLJ C11 C11 C 0 1 N N N 20.399 16.614 31.683 -4.384 -3.800 0.115 C11 LLJ 17 LLJ C12 C12 C 0 1 Y N N 25.062 18.092 31.359 -4.962 1.091 0.151 C12 LLJ 18 LLJ C13 C13 C 0 1 Y N N 26.049 18.893 30.787 -5.781 2.177 0.095 C13 LLJ 19 LLJ C14 C14 C 0 1 Y N N 25.699 19.843 29.824 -7.161 2.028 -0.030 C14 LLJ 20 LLJ C15 C15 C 0 1 Y N N 24.376 19.938 29.349 -7.730 0.793 -0.101 C15 LLJ 21 LLJ C16 C16 C 0 1 Y N N 23.396 19.120 29.919 -6.916 -0.351 -0.047 C16 LLJ 22 LLJ C17 C17 C 0 1 Y N N 23.738 18.212 30.942 -5.513 -0.200 0.080 C17 LLJ 23 LLJ C18 C18 C 0 1 Y N N 22.084 19.182 29.445 -7.466 -1.643 -0.119 C18 LLJ 24 LLJ C19 C19 C 0 1 Y N N 21.123 18.341 30.012 -6.645 -2.727 -0.067 C19 LLJ 25 LLJ C20 C20 C 0 1 Y N N 21.462 17.453 31.028 -5.265 -2.578 0.059 C20 LLJ 26 LLJ C21 C21 C 0 1 Y N N 22.766 17.388 31.507 -4.698 -1.343 0.133 C21 LLJ 27 LLJ C22 C22 C 0 1 N N N 18.898 16.434 33.623 -2.010 -4.007 0.405 C22 LLJ 28 LLJ C23 C23 C 0 1 N N N 18.372 17.238 34.814 -0.734 -4.205 -0.416 C23 LLJ 29 LLJ C24 C24 C 0 1 N N N 17.498 19.443 35.347 1.630 -4.490 -0.149 C24 LLJ 30 LLJ C25 C25 C 0 1 N N N 17.279 20.821 34.716 2.814 -3.770 0.498 C25 LLJ 31 LLJ C26 C26 C 0 1 N N N 18.395 22.932 34.121 5.180 -3.557 0.152 C26 LLJ 32 LLJ C27 C27 C 0 1 N N N 27.497 18.661 31.147 -5.184 3.558 0.171 C27 LLJ 33 LLJ C28 C28 C 0 1 N N N 29.450 19.589 32.320 -2.805 3.720 0.445 C28 LLJ 34 LLJ C29 C29 C 0 1 N N N 29.963 20.836 33.060 -1.618 4.422 -0.219 C29 LLJ 35 LLJ C30 C30 C 0 1 N N N 29.213 22.504 34.653 0.774 4.352 -0.343 C30 LLJ 36 LLJ C31 C31 C 0 1 N N N 28.075 22.768 35.655 2.017 3.993 0.473 C31 LLJ 37 LLJ C32 C32 C 0 1 N N N 25.604 23.213 35.696 4.383 3.802 0.116 C32 LLJ 38 LLJ H1 H1 H 0 1 N N N 18.988 24.981 32.455 7.784 -2.905 -0.091 H1 LLJ 39 LLJ H3N2 H3N2 H 0 0 N N N 19.140 21.455 35.335 3.832 -4.298 -1.189 H3N2 LLJ 40 LLJ H4N2 H4N2 H 0 0 N N N 19.090 21.037 33.757 3.719 -2.670 -0.962 H4N2 LLJ 41 LLJ H3 H3 H 0 1 N N N 21.240 25.822 31.864 8.797 -0.694 -0.218 H3 LLJ 42 LLJ H6 H6 H 0 1 N N N 20.616 22.775 35.738 3.891 -1.219 0.241 H6 LLJ 43 LLJ HN1 HN1 H 0 1 N N N 20.882 16.993 33.637 -2.996 -3.897 -1.377 HN1 LLJ 44 LLJ H17 H17 H 0 1 N N N 23.733 25.578 32.106 8.531 1.775 -0.228 H17 LLJ 45 LLJ HN1A HN1A H 0 0 N N N 19.898 18.118 32.980 -2.975 -2.478 -0.541 HN1A LLJ 46 LLJ H18 H18 H 0 1 N N N 25.560 24.687 33.445 7.068 3.720 -0.124 H18 LLJ 47 LLJ H10 H10 H 0 1 N N N 22.923 22.876 36.244 3.625 1.244 0.227 H10 LLJ 48 LLJ H111 H111 H 0 0 N N N 20.755 15.577 31.767 -4.845 -4.607 -0.454 H111 LLJ 49 LLJ H211 H211 H 0 0 N N N 19.487 16.640 31.069 -4.259 -4.111 1.152 H211 LLJ 50 LLJ H12 H12 H 0 1 N N N 25.324 17.378 32.126 -3.894 1.221 0.248 H12 LLJ 51 LLJ H14 H14 H 0 1 N N N 26.453 20.514 29.439 -7.789 2.905 -0.071 H14 LLJ 52 LLJ H15 H15 H 0 1 N N N 24.124 20.630 28.559 -8.801 0.694 -0.197 H15 LLJ 53 LLJ H18A H18A H 0 0 N N N 21.817 19.868 28.654 -8.534 -1.774 -0.215 H18A LLJ 54 LLJ H19 H19 H 0 1 N N N 20.104 18.381 29.657 -7.069 -3.719 -0.122 H19 LLJ 55 LLJ H21 H21 H 0 1 N N N 23.022 16.708 32.306 -3.627 -1.242 0.230 H21 LLJ 56 LLJ H122 H122 H 0 0 N N N 18.111 16.351 32.859 -1.816 -3.301 1.213 H122 LLJ 57 LLJ H222 H222 H 0 0 N N N 19.191 15.428 33.958 -2.324 -4.963 0.825 H222 LLJ 58 LLJ H123 H123 H 0 0 N N N 19.094 17.189 35.642 -0.713 -3.485 -1.234 H123 LLJ 59 LLJ H223 H223 H 0 0 N N N 17.407 16.825 35.144 -0.718 -5.216 -0.823 H223 LLJ 60 LLJ H124 H124 H 0 0 N N N 16.527 18.988 35.592 1.716 -5.562 0.028 H124 LLJ 61 LLJ H224 H224 H 0 0 N N N 18.097 19.545 36.264 1.631 -4.299 -1.222 H224 LLJ 62 LLJ H125 H125 H 0 0 N N N 16.661 21.435 35.388 3.208 -4.378 1.313 H125 LLJ 63 LLJ H225 H225 H 0 0 N N N 16.764 20.702 33.751 2.485 -2.808 0.889 H225 LLJ 64 LLJ H126 H126 H 0 0 N N N 17.761 23.407 34.884 5.838 -4.265 -0.352 H126 LLJ 65 LLJ H226 H226 H 0 0 N N N 17.888 22.972 33.146 5.064 -3.849 1.196 H226 LLJ 66 LLJ H127 H127 H 0 0 N N N 28.017 18.253 30.268 -5.033 3.832 1.215 H127 LLJ 67 LLJ H227 H227 H 0 0 N N N 27.543 17.934 31.971 -5.860 4.273 -0.298 H227 LLJ 68 LLJ H128 H128 H 0 0 N N N 29.245 18.791 33.049 -3.152 4.314 1.290 H128 LLJ 69 LLJ H228 H228 H 0 0 N N N 30.216 19.247 31.608 -2.495 2.735 0.795 H228 LLJ 70 LLJ HN3 HN3 H 0 1 N N N 28.421 20.458 30.768 -3.776 2.707 -1.036 HN3 LLJ 71 LLJ H129 H129 H 0 0 N N N 30.214 21.624 32.335 -1.713 5.499 -0.084 H129 LLJ 72 LLJ H229 H229 H 0 0 N N N 30.857 20.581 33.648 -1.608 4.189 -1.283 H229 LLJ 73 LLJ HN3A HN3A H 0 0 N N N 27.586 20.441 32.171 -3.871 4.345 -1.179 HN3A LLJ 74 LLJ H130 H130 H 0 0 N N N 30.165 22.391 35.192 0.800 3.822 -1.296 H130 LLJ 75 LLJ H230 H230 H 0 0 N N N 29.289 23.344 33.947 0.756 5.426 -0.526 H230 LLJ 76 LLJ H131 H131 H 0 0 N N N 28.406 23.505 36.402 1.760 3.234 1.212 H131 LLJ 77 LLJ H231 H231 H 0 0 N N N 27.804 21.829 36.161 2.387 4.884 0.981 H231 LLJ 78 LLJ H132 H132 H 0 0 N N N 25.404 22.154 35.914 4.829 4.600 -0.478 H132 LLJ 79 LLJ H232 H232 H 0 0 N N N 25.734 23.763 36.640 4.285 4.129 1.151 H232 LLJ 80 LLJ HN4 HN4 H 0 1 N N N 27.054 24.262 34.695 2.964 2.470 -0.499 HN4 LLJ 81 LLJ HN4A HN4A H 0 0 N N N 26.776 22.779 34.070 2.953 3.889 -1.337 HN4A LLJ 82 # # 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 LLJ C1 C2 DOUB Y N 1 LLJ C1 C3 SING Y N 2 LLJ C1 H1 SING N N 3 LLJ N1 C11 SING N N 4 LLJ N1 C22 SING N N 5 LLJ N1 HN1 SING N N 6 LLJ N1 HN1A SING N N 7 LLJ O1 C23 SING N N 8 LLJ O1 C24 SING N N 9 LLJ C2 C6 SING Y N 10 LLJ C2 C26 SING N N 11 LLJ N2 C25 SING N N 12 LLJ N2 C26 SING N N 13 LLJ N2 H3N2 SING N N 14 LLJ N2 H4N2 SING N N 15 LLJ O2 C29 SING N N 16 LLJ O2 C30 SING N N 17 LLJ C3 C4 DOUB Y N 18 LLJ C3 H3 SING N N 19 LLJ N3 C27 SING N N 20 LLJ N3 C28 SING N N 21 LLJ N3 HN3 SING N N 22 LLJ N3 HN3A SING N N 23 LLJ C4 C5 SING Y N 24 LLJ C4 C7 SING Y N 25 LLJ N4 C31 SING N N 26 LLJ N4 C32 SING N N 27 LLJ N4 HN4 SING N N 28 LLJ N4 HN4A SING N N 29 LLJ C5 C6 DOUB Y N 30 LLJ C5 C10 SING Y N 31 LLJ C6 H6 SING N N 32 LLJ C7 C8 DOUB Y N 33 LLJ C7 H17 SING N N 34 LLJ C8 C9 SING Y N 35 LLJ C8 H18 SING N N 36 LLJ C9 C10 DOUB Y N 37 LLJ C9 C32 SING N N 38 LLJ C10 H10 SING N N 39 LLJ C11 C20 SING N N 40 LLJ C11 H111 SING N N 41 LLJ C11 H211 SING N N 42 LLJ C12 C13 DOUB Y N 43 LLJ C12 C17 SING Y N 44 LLJ C12 H12 SING N N 45 LLJ C13 C14 SING Y N 46 LLJ C13 C27 SING N N 47 LLJ C14 C15 DOUB Y N 48 LLJ C14 H14 SING N N 49 LLJ C15 C16 SING Y N 50 LLJ C15 H15 SING N N 51 LLJ C16 C17 DOUB Y N 52 LLJ C16 C18 SING Y N 53 LLJ C17 C21 SING Y N 54 LLJ C18 C19 DOUB Y N 55 LLJ C18 H18A SING N N 56 LLJ C19 C20 SING Y N 57 LLJ C19 H19 SING N N 58 LLJ C20 C21 DOUB Y N 59 LLJ C21 H21 SING N N 60 LLJ C22 C23 SING N N 61 LLJ C22 H122 SING N N 62 LLJ C22 H222 SING N N 63 LLJ C23 H123 SING N N 64 LLJ C23 H223 SING N N 65 LLJ C24 C25 SING N N 66 LLJ C24 H124 SING N N 67 LLJ C24 H224 SING N N 68 LLJ C25 H125 SING N N 69 LLJ C25 H225 SING N N 70 LLJ C26 H126 SING N N 71 LLJ C26 H226 SING N N 72 LLJ C27 H127 SING N N 73 LLJ C27 H227 SING N N 74 LLJ C28 C29 SING N N 75 LLJ C28 H128 SING N N 76 LLJ C28 H228 SING N N 77 LLJ C29 H129 SING N N 78 LLJ C29 H229 SING N N 79 LLJ C30 C31 SING N N 80 LLJ C30 H130 SING N N 81 LLJ C30 H230 SING N N 82 LLJ C31 H131 SING N N 83 LLJ C31 H231 SING N N 84 LLJ C32 H132 SING N N 85 LLJ C32 H232 SING N N 86 # # 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 LLJ SMILES ACDLabs 12.01 "O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5" LLJ InChI InChI 1.03 "InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4" LLJ InChIKey InChI 1.03 GAVOKMJEFXZQJQ-UHFFFAOYSA-R LLJ SMILES_CANONICAL CACTVS 3.370 "C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2" LLJ SMILES CACTVS 3.370 "C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2" LLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2" LLJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2" # _pdbx_chem_comp_identifier.comp_id LLJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLJ "Create component" 2011-11-21 RCSB LLJ "Modify atom id" 2012-02-17 RCSB LLJ "Modify synonyms" 2013-02-12 RCSB LLJ "Initial release" 2013-02-15 RCSB LLJ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LLJ _pdbx_chem_comp_synonyms.name "2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophane" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##