data_JUK # _chem_comp.id JUK _chem_comp.name "2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2019-05-10 _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 420.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUK _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 6JAY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 JUK C1 C1 C 0 1 N N N 17.656 -16.434 8.244 -6.993 -0.401 0.823 C1 JUK 1 JUK C10 C2 C 0 1 N N N 9.922 -13.775 6.186 2.485 -2.060 -1.259 C10 JUK 2 JUK C11 C3 C 0 1 N N N 15.099 -13.708 6.628 -2.271 -1.213 -0.421 C11 JUK 3 JUK C12 C4 C 0 1 Y N N 13.824 -12.486 4.796 -0.609 0.615 -0.115 C12 JUK 4 JUK C13 C5 C 0 1 Y N N 13.718 -13.357 5.932 -0.888 -0.711 -0.453 C13 JUK 5 JUK C14 C6 C 0 1 Y N N 12.411 -13.734 6.351 0.174 -1.566 -0.825 C14 JUK 6 JUK C15 C7 C 0 1 N N N 12.676 -11.231 2.951 1.103 2.409 0.169 C15 JUK 7 JUK C16 C8 C 0 1 Y N N 12.633 -12.080 4.112 0.717 1.038 -0.167 C16 JUK 8 JUK C17 C9 C 0 1 Y N N 11.381 -12.513 4.568 1.735 0.126 -0.556 C17 JUK 9 JUK C18 C10 C 0 1 N N N 11.600 -10.043 1.214 2.800 4.006 0.401 C18 JUK 10 JUK C19 C11 C 0 1 N N N 10.367 -11.266 2.760 3.339 1.799 -0.291 C19 JUK 11 JUK C2 C12 C 0 1 N N N 18.679 -17.469 8.941 -7.896 0.800 0.462 C2 JUK 12 JUK C20 C13 C 0 1 N N N 9.126 -10.874 2.095 4.700 2.166 -0.364 C20 JUK 13 JUK C21 C14 C 0 1 N N N 9.184 -10.035 0.956 5.072 3.438 -0.053 C21 JUK 14 JUK C22 C15 C 0 1 N N N 10.430 -9.619 0.512 4.099 4.371 0.336 C22 JUK 15 JUK C3 C16 C 0 1 N N N 18.122 -18.687 8.833 -6.899 1.931 0.127 C3 JUK 16 JUK C4 C17 C 0 1 N N S 16.510 -17.091 8.156 -5.558 0.147 0.663 C4 JUK 17 JUK C5 C18 C 0 1 N N N 15.375 -16.407 7.308 -4.638 -0.930 0.085 C5 JUK 18 JUK C6 C19 C 0 1 Y N N 8.630 -15.133 4.434 2.585 -3.907 0.482 C6 JUK 19 JUK C7 C20 C 0 1 Y N N 8.217 -16.543 4.383 3.386 -4.187 1.613 C7 JUK 20 JUK C8 C21 C 0 1 Y N N 8.683 -17.125 5.546 4.277 -3.185 1.717 C8 JUK 21 JUK C9 C22 C 0 1 Y N N 9.304 -15.050 5.617 3.034 -2.750 -0.037 C9 JUK 22 JUK N1 N1 N 0 1 N N N 15.746 -14.992 7.198 -3.261 -0.431 0.053 N1 JUK 23 JUK N2 N2 N 0 1 N N N 12.280 -14.563 7.475 -0.098 -2.876 -1.159 N2 JUK 24 JUK N3 N3 N 1 1 Y N N 11.292 -13.346 5.681 1.421 -1.135 -0.860 N3 JUK 25 JUK N4 N4 N 0 1 N N N 10.277 -12.101 3.893 3.001 0.553 -0.600 N4 JUK 26 JUK N5 N5 N 0 1 N N N 11.507 -10.854 2.313 2.414 2.734 0.092 N5 JUK 27 JUK O1 O1 O 0 1 N N N 13.917 -10.782 2.468 0.271 3.230 0.508 O1 JUK 28 JUK O2 O2 O 0 1 N N N 16.988 -18.524 7.806 -5.685 1.251 -0.259 O2 JUK 29 JUK O3 O3 O 0 1 Y N N 9.301 -16.226 6.247 4.060 -2.318 0.715 O3 JUK 30 JUK O4 O4 O 0 1 N N N 15.811 -12.722 6.745 -2.521 -2.334 -0.822 O4 JUK 31 JUK H1 H1 H 0 1 N N N 18.016 -16.149 7.244 -7.169 -0.716 1.852 H1 JUK 32 JUK H2 H2 H 0 1 N N N 17.538 -15.532 8.862 -7.167 -1.229 0.136 H2 JUK 33 JUK H3 H3 H 0 1 N N N 9.224 -12.952 5.972 3.283 -1.505 -1.752 H3 JUK 34 JUK H4 H4 H 0 1 N N N 10.005 -13.912 7.274 2.081 -2.804 -1.946 H4 JUK 35 JUK H5 H5 H 0 1 N N N 14.791 -12.141 4.461 -1.399 1.293 0.173 H5 JUK 36 JUK H6 H6 H 0 1 N N N 12.572 -9.719 0.873 2.057 4.730 0.702 H6 JUK 37 JUK H7 H7 H 0 1 N N N 19.651 -17.448 8.425 -8.514 0.566 -0.405 H7 JUK 38 JUK H8 H8 H 0 1 N N N 18.820 -17.208 10.000 -8.520 1.077 1.311 H8 JUK 39 JUK H10 H10 H 0 1 N N N 8.283 -9.727 0.447 6.111 3.727 -0.105 H10 JUK 40 JUK H11 H11 H 0 1 N N N 10.515 -8.981 -0.355 4.388 5.381 0.583 H11 JUK 41 JUK H12 H12 H 0 1 N N N 17.719 -19.014 9.803 -7.274 2.535 -0.699 H12 JUK 42 JUK H13 H13 H 0 1 N N N 18.862 -19.419 8.477 -6.724 2.555 1.004 H13 JUK 43 JUK H14 H14 H 0 1 N N N 16.093 -17.170 9.171 -5.176 0.496 1.623 H14 JUK 44 JUK H15 H15 H 0 1 N N N 14.405 -16.509 7.816 -4.686 -1.823 0.709 H15 JUK 45 JUK H16 H16 H 0 1 N N N 15.316 -16.865 6.310 -4.958 -1.176 -0.927 H16 JUK 46 JUK H17 H17 H 0 1 N N N 8.445 -14.353 3.711 1.771 -4.508 0.105 H17 JUK 47 JUK H18 H18 H 0 1 N N N 7.661 -17.027 3.594 3.299 -5.042 2.267 H18 JUK 48 JUK H19 H19 H 0 1 N N N 8.554 -18.160 5.826 5.038 -3.094 2.478 H19 JUK 49 JUK H20 H20 H 0 1 N N N 16.647 -14.812 7.592 -3.062 0.463 0.373 H20 JUK 50 JUK H21 H21 H 0 1 N N N 13.095 -14.876 7.963 -1.017 -3.179 -1.221 H21 JUK 51 JUK H22 H22 H 0 1 N N N 11.372 -14.841 7.788 0.630 -3.493 -1.332 H22 JUK 52 JUK H9 H9 H 0 1 N N N 8.174 -11.221 2.469 5.443 1.442 -0.664 H9 JUK 53 # # 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 JUK C22 C21 SING N N 1 JUK C22 C18 DOUB N N 2 JUK C21 C20 DOUB N N 3 JUK C18 N5 SING N N 4 JUK C20 C19 SING N N 5 JUK N5 C19 SING N N 6 JUK N5 C15 SING N N 7 JUK O1 C15 DOUB N N 8 JUK C19 N4 DOUB N N 9 JUK C15 C16 SING N N 10 JUK N4 C17 SING N N 11 JUK C16 C17 DOUB Y N 12 JUK C16 C12 SING Y N 13 JUK C7 C6 SING Y N 14 JUK C7 C8 DOUB Y N 15 JUK C6 C9 DOUB Y N 16 JUK C17 N3 SING Y N 17 JUK C12 C13 DOUB Y N 18 JUK C8 O3 SING Y N 19 JUK C9 C10 SING N N 20 JUK C9 O3 SING Y N 21 JUK N3 C10 SING N N 22 JUK N3 C14 DOUB Y N 23 JUK C13 C14 SING Y N 24 JUK C13 C11 SING N N 25 JUK C14 N2 SING N N 26 JUK C11 O4 DOUB N N 27 JUK C11 N1 SING N N 28 JUK N1 C5 SING N N 29 JUK C5 C4 SING N N 30 JUK O2 C4 SING N N 31 JUK O2 C3 SING N N 32 JUK C4 C1 SING N N 33 JUK C1 C2 SING N N 34 JUK C3 C2 SING N N 35 JUK C1 H1 SING N N 36 JUK C1 H2 SING N N 37 JUK C10 H3 SING N N 38 JUK C10 H4 SING N N 39 JUK C12 H5 SING N N 40 JUK C18 H6 SING N N 41 JUK C2 H7 SING N N 42 JUK C2 H8 SING N N 43 JUK C21 H10 SING N N 44 JUK C22 H11 SING N N 45 JUK C3 H12 SING N N 46 JUK C3 H13 SING N N 47 JUK C4 H14 SING N N 48 JUK C5 H15 SING N N 49 JUK C5 H16 SING N N 50 JUK C6 H17 SING N N 51 JUK C7 H18 SING N N 52 JUK C8 H19 SING N N 53 JUK N1 H20 SING N N 54 JUK N2 H21 SING N N 55 JUK N2 H22 SING N N 56 JUK C20 H9 SING N N 57 # # 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 JUK SMILES ACDLabs 12.01 "C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+](Cc3ccco3)c4N)=O" JUK InChI InChI 1.03 "InChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13H2,(H,24,28)/p+1/t14-/m0/s1" JUK InChIKey InChI 1.03 KUXUMXOWEWRGNF-AWEZNQCLSA-O JUK SMILES_CANONICAL CACTVS 3.385 "Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5" JUK SMILES CACTVS 3.385 "Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[CH]5CCCO5" JUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N" JUK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NCC5CCCO5)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 JUK "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium" JUK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-7-(furan-2-ylmethyl)-2-oxidanylidene-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JUK "Create component" 2019-01-31 PDBJ JUK "Initial release" 2019-05-15 RCSB ##