data_0J0 # _chem_comp.id 0J0 _chem_comp.name "(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-01-19 _chem_comp.pdbx_modified_date 2012-03-16 _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 394.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J0 _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 4DBM _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 0J0 C13 C13 C 0 1 Y N N -25.216 22.149 -9.357 1.177 -1.153 -0.114 C13 0J0 1 0J0 C15 C15 C 0 1 N N N -25.477 22.426 -6.817 3.677 -0.954 -0.212 C15 0J0 2 0J0 C17 C17 C 0 1 N N S -25.987 24.718 -5.888 4.769 1.122 -1.067 C17 0J0 3 0J0 C20 C20 C 0 1 N N R -26.673 22.892 -4.653 5.342 0.390 1.074 C20 0J0 4 0J0 C21 C21 C 0 1 N N N -26.406 21.890 -5.714 4.102 -0.511 1.191 C21 0J0 5 0J0 C24 C24 C 0 1 N N N -27.515 25.013 -4.141 5.982 2.635 0.398 C24 0J0 6 0J0 C28 C28 C 0 1 N N N -21.811 24.607 -13.076 -5.204 -1.240 0.112 C28 0J0 7 0J0 O29 O29 O 0 1 N N N -21.639 25.743 -13.492 -5.992 -2.168 0.188 O29 0J0 8 0J0 N02 N02 N 0 1 N N N -20.664 23.791 -12.726 -5.678 0.017 0.067 N02 0J0 9 0J0 C01 C01 C 0 1 N N N -19.358 24.328 -12.878 -7.125 0.243 0.112 C01 0J0 10 0J0 C27 C27 C 0 1 N N N -23.213 24.045 -12.924 -3.828 -1.514 0.078 C27 0J0 11 0J0 C09 C09 C 0 1 N N N -23.436 22.687 -12.424 -2.926 -0.491 -0.007 C09 0J0 12 0J0 C08 C08 C 0 1 Y N N -22.245 21.852 -12.068 -3.436 0.886 -0.063 C08 0J0 13 0J0 C07 C07 C 0 1 Y N N -22.381 20.433 -11.546 -2.566 1.975 -0.152 C07 0J0 14 0J0 C06 C06 C 0 1 Y N N -21.174 19.618 -11.194 -3.078 3.252 -0.202 C06 0J0 15 0J0 C05 C05 C 0 1 Y N N -19.803 20.184 -11.353 -4.450 3.461 -0.166 C05 0J0 16 0J0 C04 C04 C 0 1 Y N N -19.668 21.617 -11.874 -5.321 2.396 -0.078 C04 0J0 17 0J0 C03 C03 C 0 1 Y N N -20.864 22.427 -12.226 -4.825 1.098 -0.020 C03 0J0 18 0J0 O10 O10 O 0 1 N N N -24.774 22.275 -12.315 -1.597 -0.740 -0.040 O10 0J0 19 0J0 C11 C11 C 0 1 N N N -25.238 21.023 -11.835 -1.192 -2.109 0.019 C11 0J0 20 0J0 C12 C12 C 0 1 Y N N -25.463 21.027 -10.324 0.312 -2.191 -0.029 C12 0J0 21 0J0 N26 N26 N 0 1 Y N N -25.945 19.942 -9.531 1.056 -3.303 0.005 N26 0J0 22 0J0 N25 N25 N 0 1 Y N N -26.004 20.362 -8.207 2.298 -2.975 -0.056 N25 0J0 23 0J0 N14 N14 N 0 1 Y N N -25.594 21.607 -8.049 2.417 -1.696 -0.128 N14 0J0 24 0J0 C19 C19 C 0 1 N N N -25.461 23.381 -4.096 6.349 -0.312 0.134 C19 0J0 25 0J0 C18 C18 C 0 1 N N N -24.998 24.421 -4.884 5.970 0.172 -1.282 C18 0J0 26 0J0 N22 N22 N 1 1 N N N -27.050 24.122 -5.205 4.933 1.609 0.328 N22 0J0 27 0J0 C23 C23 C 0 1 N N N -28.254 24.004 -6.023 3.661 2.130 0.846 C23 0J0 28 0J0 C16 C16 C 0 1 N N N -25.641 23.973 -7.101 3.487 0.274 -1.107 C16 0J0 29 0J0 H13 H13 H 0 1 N N N -24.842 23.138 -9.577 0.928 -0.104 -0.165 H13 0J0 30 0J0 H15 H15 H 0 1 N N N -24.450 22.297 -6.444 4.448 -1.596 -0.638 H15 0J0 31 0J0 H17 H17 H 0 1 N N N -26.116 25.795 -6.068 4.755 1.938 -1.790 H17 0J0 32 0J0 H20 H20 H 0 1 N N N -27.377 22.516 -3.896 5.777 0.617 2.047 H20 0J0 33 0J0 H21 H21 H 0 1 N N N -27.363 21.598 -6.171 3.290 0.045 1.660 H21 0J0 34 0J0 H21A H21A H 0 0 N N N -25.935 21.008 -5.255 4.342 -1.387 1.793 H21A 0J0 35 0J0 H24 H24 H 0 1 N N N -28.352 24.540 -3.606 5.711 3.476 -0.240 H24 0J0 36 0J0 H24A H24A H 0 0 N N N -26.691 25.205 -3.437 6.086 2.978 1.427 H24A 0J0 37 0J0 H24B H24B H 0 0 N N N -27.851 25.964 -4.580 6.927 2.211 0.059 H24B 0J0 38 0J0 H01 H01 H 0 1 N N N -18.615 23.579 -12.568 -7.640 -0.715 0.180 H01 0J0 39 0J0 H01A H01A H 0 0 N N N -19.192 24.595 -13.932 -7.371 0.850 0.982 H01A 0J0 40 0J0 H01B H01B H 0 0 N N N -19.256 25.226 -12.251 -7.440 0.761 -0.794 H01B 0J0 41 0J0 H27 H27 H 0 1 N N N -24.062 24.658 -13.190 -3.481 -2.536 0.120 H27 0J0 42 0J0 H07 H07 H 0 1 N N N -23.365 20.004 -11.426 -1.498 1.816 -0.180 H07 0J0 43 0J0 H06 H06 H 0 1 N N N -21.298 18.612 -10.822 -2.408 4.096 -0.271 H06 0J0 44 0J0 H05 H05 H 0 1 N N N -18.929 19.599 -11.107 -4.838 4.468 -0.206 H05 0J0 45 0J0 H04 H04 H 0 1 N N N -18.684 22.048 -11.988 -6.386 2.570 -0.050 H04 0J0 46 0J0 H11 H11 H 0 1 N N N -26.189 20.784 -12.333 -1.550 -2.555 0.947 H11 0J0 47 0J0 H11A H11A H 0 0 N N N -24.492 20.252 -12.079 -1.612 -2.650 -0.829 H11A 0J0 48 0J0 H19 H19 H 0 1 N N N -25.643 23.744 -3.074 7.368 -0.011 0.377 H19 0J0 49 0J0 H19A H19A H 0 0 N N N -24.713 22.575 -4.071 6.244 -1.394 0.205 H19A 0J0 50 0J0 H18 H18 H 0 1 N N N -24.056 24.126 -5.369 5.680 -0.673 -1.906 H18 0J0 51 0J0 H18A H18A H 0 0 N N N -24.827 25.310 -4.259 6.803 0.710 -1.734 H18A 0J0 52 0J0 H23 H23 H 0 1 N N N -29.053 23.530 -5.434 2.898 1.354 0.785 H23 0J0 53 0J0 H23A H23A H 0 0 N N N -28.579 25.005 -6.343 3.789 2.433 1.886 H23A 0J0 54 0J0 H23B H23B H 0 0 N N N -28.037 23.389 -6.909 3.352 2.991 0.253 H23B 0J0 55 0J0 H16 H16 H 0 1 N N N -24.693 24.364 -7.500 3.293 -0.046 -2.130 H16 0J0 56 0J0 H16A H16A H 0 0 N N N -26.438 24.115 -7.845 2.648 0.866 -0.741 H16A 0J0 57 # 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 0J0 C13 C12 DOUB Y N 1 0J0 C13 N14 SING Y N 2 0J0 C15 C21 SING N N 3 0J0 C15 N14 SING N N 4 0J0 C15 C16 SING N N 5 0J0 C17 C18 SING N N 6 0J0 C17 N22 SING N N 7 0J0 C17 C16 SING N N 8 0J0 C20 C21 SING N N 9 0J0 C20 C19 SING N N 10 0J0 C20 N22 SING N N 11 0J0 C24 N22 SING N N 12 0J0 C28 O29 DOUB N N 13 0J0 C28 N02 SING N N 14 0J0 C28 C27 SING N N 15 0J0 N02 C01 SING N N 16 0J0 N02 C03 SING N N 17 0J0 C27 C09 DOUB N N 18 0J0 C09 C08 SING N N 19 0J0 C09 O10 SING N N 20 0J0 C08 C07 DOUB Y N 21 0J0 C08 C03 SING Y N 22 0J0 C07 C06 SING Y N 23 0J0 C06 C05 DOUB Y N 24 0J0 C05 C04 SING Y N 25 0J0 C04 C03 DOUB Y N 26 0J0 O10 C11 SING N N 27 0J0 C11 C12 SING N N 28 0J0 C12 N26 SING Y N 29 0J0 N26 N25 DOUB Y N 30 0J0 N25 N14 SING Y N 31 0J0 C19 C18 SING N N 32 0J0 N22 C23 SING N N 33 0J0 C13 H13 SING N N 34 0J0 C15 H15 SING N N 35 0J0 C17 H17 SING N N 36 0J0 C20 H20 SING N N 37 0J0 C21 H21 SING N N 38 0J0 C21 H21A SING N N 39 0J0 C24 H24 SING N N 40 0J0 C24 H24A SING N N 41 0J0 C24 H24B SING N N 42 0J0 C01 H01 SING N N 43 0J0 C01 H01A SING N N 44 0J0 C01 H01B SING N N 45 0J0 C27 H27 SING N N 46 0J0 C07 H07 SING N N 47 0J0 C06 H06 SING N N 48 0J0 C05 H05 SING N N 49 0J0 C04 H04 SING N N 50 0J0 C11 H11 SING N N 51 0J0 C11 H11A SING N N 52 0J0 C19 H19 SING N N 53 0J0 C19 H19A SING N N 54 0J0 C18 H18 SING N N 55 0J0 C18 H18A SING N N 56 0J0 C23 H23 SING N N 57 0J0 C23 H23A SING N N 58 0J0 C23 H23B SING N N 59 0J0 C16 H16 SING N N 60 0J0 C16 H16A SING N N 61 # 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 0J0 SMILES ACDLabs 12.01 "O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C" 0J0 InChI InChI 1.03 "InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+" 0J0 InChIKey InChI 1.03 YGBMUEMPFNRGJC-NNZMDNLPSA-N 0J0 SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15" 0J0 SMILES CACTVS 3.370 "CN1C(=O)C=C(OCc2cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccccc15" 0J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]5CC[C@@H](C4)[N+]5(C)C" 0J0 SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4CC5CCC(C4)[N+]5(C)C" # 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 0J0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane" 0J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methoxy]-1-methyl-quinolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0J0 "Create component" 2012-01-19 RCSB #