data_AUX # _chem_comp.id AUX _chem_comp.name "4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-05-14 _chem_comp.pdbx_modified_date 2023-11-03 _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 357.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUX _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 5A0E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 AUX C C C 0 1 N N N Y N Y -18.859 6.749 -7.844 -6.559 -0.664 -0.822 C AUX 1 AUX N N N 0 1 N N N Y Y N -18.964 4.368 -8.452 -4.569 -1.718 0.092 N AUX 2 AUX O O O 0 1 N N N Y N Y -19.610 6.534 -6.899 -6.687 -1.685 -1.455 O AUX 3 AUX CA CA C 0 1 N N S Y N N -18.460 5.673 -8.841 -5.395 -0.503 0.122 CA AUX 4 AUX CB CB C 0 1 N N R N N N -18.759 6.077 -10.282 -4.551 0.698 -0.308 CB AUX 5 AUX CE CE C 0 1 N N N N N N -17.869 6.512 -13.239 -1.173 2.005 0.926 CE AUX 6 AUX CH CH C 0 1 N N N N N N -17.843 8.610 -14.502 1.264 2.049 1.083 CH AUX 7 AUX CN CN C 0 1 N N N N N N -20.399 4.102 -8.544 -5.095 -2.734 1.013 CN AUX 8 AUX CZ CZ C 0 1 N N N N N N -18.519 7.575 -13.774 -0.023 2.032 0.299 CZ AUX 9 AUX CAA CAA C 0 1 N N N N N N -18.514 9.888 -14.627 2.151 0.887 0.631 CAA AUX 10 AUX CAB CAB C 0 1 Y N N N N N -18.868 14.181 -13.484 5.064 -2.426 1.293 CAB AUX 11 AUX CAC CAC C 0 1 Y N N N N N -19.794 14.666 -14.407 5.896 -2.333 0.213 CAC AUX 12 AUX CAD CAD C 0 1 Y N N N N N -18.191 13.000 -13.715 4.277 -1.336 1.660 CAD AUX 13 AUX CAE CAE C 0 1 Y N N N N N -21.165 13.706 -17.651 6.757 0.240 -2.282 CAE AUX 14 AUX CAF CAF C 0 1 Y N N N N N -20.445 12.534 -17.970 5.944 1.292 -1.863 CAF AUX 15 AUX CAG CAG C 0 1 Y N N N N N -20.901 14.403 -16.492 6.756 -0.949 -1.619 CAG AUX 16 AUX CAH CAH C 0 1 Y N N N N N -19.530 12.028 -17.018 5.128 1.162 -0.782 CAH AUX 17 AUX CAI CAI C 0 1 N N N N N N -17.588 11.033 -15.058 3.458 0.904 1.427 CAI AUX 18 AUX CAJ CAJ C 0 1 Y N N N N N -19.956 13.908 -15.606 5.926 -1.119 -0.499 CAJ AUX 19 AUX CAK CAK C 0 1 Y N N N N N -19.246 12.753 -15.891 5.099 -0.051 -0.072 CAK AUX 20 AUX NAL NAL N 1 1 Y N N N N N -18.333 12.274 -14.861 4.308 -0.208 0.994 NAL AUX 21 AUX CD1 CD1 C 0 1 N N N N N N -16.903 4.563 -11.193 -3.722 0.956 2.035 CD1 AUX 22 AUX CD2 CD2 C 0 1 N N N N N N -18.693 5.396 -12.756 -2.459 1.988 0.142 CD2 AUX 23 AUX OG1 OG1 O 0 1 N N N N N N -20.126 6.429 -10.367 -4.160 0.541 -1.674 OG1 AUX 24 AUX CG2 CG2 C 0 1 N N R N N N -18.366 4.981 -11.321 -3.303 0.787 0.573 CG2 AUX 25 AUX OXT OXT O 0 1 N Y N Y N Y -18.299 7.958 -8.087 -7.450 0.330 -0.964 OXT AUX 26 AUX H HN H 0 1 N Y N Y Y N -18.504 3.693 -9.029 -4.496 -2.082 -0.846 HN AUX 27 AUX HA HA H 0 1 N N N Y N N -17.364 5.609 -8.778 -5.767 -0.342 1.134 HA AUX 28 AUX HB HB H 0 1 N N N N N N -18.150 6.965 -10.507 -5.137 1.611 -0.201 HB AUX 29 AUX HE HE H 0 1 N N N N N N -16.791 6.487 -13.171 -1.198 1.995 2.006 HE AUX 30 AUX HH HH H 0 1 N N N N N N -16.881 8.791 -14.001 1.783 2.991 0.909 HH AUX 31 AUX HHA HHA H 0 1 N N N N N N -17.661 8.232 -15.519 1.043 1.945 2.145 HHA AUX 32 AUX HNA HNA H 0 1 N N N N N N -20.604 3.073 -8.213 -4.464 -3.623 0.971 HNA AUX 33 AUX HNB HNB H 0 1 N N N N N N -20.945 4.809 -7.902 -5.097 -2.338 2.028 HNB AUX 34 AUX HNC HNC H 0 1 N N N N N N -20.728 4.224 -9.587 -6.112 -2.996 0.723 HNC AUX 35 AUX HZ HZ H 0 1 N N N N N N -19.589 7.645 -13.647 0.002 2.042 -0.781 HZ AUX 36 AUX HAA HAA H 0 1 N N N N N N -19.314 9.788 -15.375 1.633 -0.055 0.804 HAA AUX 37 AUX HAAA HAAA H 0 0 N N N N N N -18.954 10.146 -13.652 2.372 0.991 -0.432 HAAA AUX 38 AUX HAB HAB H 0 1 N N N N N N -18.678 14.736 -12.577 5.014 -3.344 1.859 HAB AUX 39 AUX HAC HAC H 0 1 N N N N N N -20.359 15.568 -14.224 6.513 -3.167 -0.085 HAC AUX 40 AUX HAD HAD H 0 1 N N N N N N -17.518 12.634 -12.953 3.625 -1.424 2.516 HAD AUX 41 AUX HAE HAE H 0 1 N N N N N N -21.932 14.060 -18.324 7.395 0.370 -3.143 HAE AUX 42 AUX HAF HAF H 0 1 N N N N N N -20.590 12.036 -18.918 5.962 2.226 -2.406 HAF AUX 43 AUX HAG HAG H 0 1 N N N N N N -21.424 15.323 -16.276 7.390 -1.757 -1.953 HAG AUX 44 AUX HAH HAH H 0 1 N N N N N N -19.056 11.071 -17.179 4.504 1.987 -0.471 HAH AUX 45 AUX HAI HAI H 0 1 N N N N N N -16.677 11.036 -14.441 3.977 1.847 1.253 HAI AUX 46 AUX HAIA HAIA H 0 0 N N N N N N -17.313 10.920 -16.117 3.237 0.801 2.489 HAIA AUX 47 AUX HD1 HD1 H 0 1 N N N N N N -16.674 3.792 -11.943 -4.308 1.868 2.142 HD1 AUX 48 AUX HD1A HD1A H 0 0 N N N N N N -16.256 5.437 -11.357 -4.324 0.100 2.341 HD1A AUX 49 AUX HD1B HD1B H 0 0 N N N N N N -16.724 4.159 -10.186 -2.833 1.019 2.662 HD1B AUX 50 AUX HD2 HD2 H 0 1 N N N N N N -19.750 5.697 -12.800 -3.013 2.908 0.333 HD2 AUX 51 AUX HD2A HD2A H 0 0 N N N N N N -18.531 4.531 -13.416 -2.235 1.913 -0.922 HD2A AUX 52 AUX HOG1 HOG1 H 0 0 N N N N N N -20.333 6.684 -11.258 -3.634 -0.253 -1.843 HOG1 AUX 53 AUX HG2 HG2 H 0 1 N N N N N N -18.977 4.095 -11.093 -2.717 -0.126 0.466 HG2 AUX 54 AUX HXT HXT H 0 1 N Y N Y N Y -18.581 8.577 -7.424 -8.177 0.183 -1.584 HXT AUX 55 # 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 AUX C O DOUB N N 1 AUX C CA SING N N 2 AUX N CA SING N N 3 AUX N CN SING N N 4 AUX CA CB SING N N 5 AUX CB OG1 SING N N 6 AUX CB CG2 SING N N 7 AUX CE CZ DOUB N E 8 AUX CE CD2 SING N N 9 AUX CH CZ SING N N 10 AUX CH CAA SING N N 11 AUX CAA CAI SING N N 12 AUX CAB CAC DOUB Y N 13 AUX CAB CAD SING Y N 14 AUX CAC CAJ SING Y N 15 AUX CAD NAL DOUB Y N 16 AUX CAE CAF SING Y N 17 AUX CAE CAG DOUB Y N 18 AUX CAF CAH DOUB Y N 19 AUX CAG CAJ SING Y N 20 AUX CAH CAK SING Y N 21 AUX CAI NAL SING N N 22 AUX CAJ CAK DOUB Y N 23 AUX CAK NAL SING Y N 24 AUX CD1 CG2 SING N N 25 AUX CD2 CG2 SING N N 26 AUX C OXT SING N N 27 AUX N H SING N N 28 AUX CA HA SING N N 29 AUX CB HB SING N N 30 AUX CE HE SING N N 31 AUX CH HH SING N N 32 AUX CH HHA SING N N 33 AUX CN HNA SING N N 34 AUX CN HNB SING N N 35 AUX CN HNC SING N N 36 AUX CZ HZ SING N N 37 AUX CAA HAA SING N N 38 AUX CAA HAAA SING N N 39 AUX CAB HAB SING N N 40 AUX CAC HAC SING N N 41 AUX CAD HAD SING N N 42 AUX CAE HAE SING N N 43 AUX CAF HAF SING N N 44 AUX CAG HAG SING N N 45 AUX CAH HAH SING N N 46 AUX CAI HAI SING N N 47 AUX CAI HAIA SING N N 48 AUX CD1 HD1 SING N N 49 AUX CD1 HD1A SING N N 50 AUX CD1 HD1B SING N N 51 AUX CD2 HD2 SING N N 52 AUX CD2 HD2A SING N N 53 AUX OG1 HOG1 SING N N 54 AUX CG2 HG2 SING N N 55 AUX OXT HXT SING N N 56 # 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 AUX InChI InChI 1.03 "InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1" AUX InChIKey InChI 1.03 OJLVMXCNIXABEP-ITMQFOJVSA-O AUX SMILES_CANONICAL CACTVS 3.385 "CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)C(O)=O" AUX SMILES CACTVS 3.385 "CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O" AUX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([C@@H](C(=O)O)NC)O" AUX SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC=CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O" # _pdbx_chem_comp_identifier.comp_id AUX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUX "Create component" 2015-05-14 EBI AUX "Initial release" 2015-12-29 RCSB AUX "Modify backbone" 2023-11-03 PDBE #