data_QUJ # _chem_comp.id QUJ _chem_comp.name "8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2017-02-24 _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 260.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QUJ _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 5L3O _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 QUJ C2 C1 C 0 1 Y N N -34.958 -1.038 -24.001 -2.886 -1.540 -0.011 C2 QUJ 1 QUJ C3 C2 C 0 1 Y N N -34.039 -2.034 -24.403 -2.645 -2.897 0.031 C3 QUJ 2 QUJ C4 C3 C 0 1 Y N N -32.669 -1.751 -24.446 -1.345 -3.388 0.096 C4 QUJ 3 QUJ C5 C4 C 0 1 Y N N -32.190 -0.487 -24.099 -0.276 -2.543 0.119 C5 QUJ 4 QUJ C6 C5 C 0 1 Y N N -33.083 0.524 -23.719 -0.477 -1.157 0.077 C6 QUJ 5 QUJ C8 C6 C 0 1 Y N N -32.636 1.799 -23.364 0.614 -0.258 0.100 C8 QUJ 6 QUJ C9 C7 C 0 1 Y N N -33.565 2.771 -22.961 0.341 1.096 0.056 C9 QUJ 7 QUJ C10 C8 C 0 1 Y N N -34.924 2.461 -22.944 -0.989 1.531 -0.009 C10 QUJ 8 QUJ O O1 O 0 1 N N N -35.578 4.409 -21.961 -0.358 3.782 -0.038 O QUJ 9 QUJ C C9 C 0 1 N N N -35.913 3.354 -22.513 -1.273 2.984 -0.056 C QUJ 10 QUJ N11 N1 N 0 1 Y N N -35.307 1.205 -23.281 -1.996 0.677 -0.030 N11 QUJ 11 QUJ C7 C10 C 0 1 Y N N -34.453 0.235 -23.670 -1.795 -0.639 0.005 C7 QUJ 12 QUJ N N2 N 0 1 N N N -36.331 -1.197 -23.916 -4.192 -1.061 -0.076 N QUJ 13 QUJ OB O2 O 0 1 N N N -31.284 2.068 -23.405 1.890 -0.711 0.163 OB QUJ 14 QUJ CG C11 C 0 1 N N N -30.701 3.237 -22.802 2.928 0.272 0.181 CG QUJ 15 QUJ CD C12 C 0 1 N N N -29.184 3.084 -22.695 4.288 -0.424 0.254 CD QUJ 16 QUJ CE2 C13 C 0 1 N N N -28.556 4.225 -21.875 4.518 -1.231 -1.025 CE2 QUJ 17 QUJ CE1 C14 C 0 1 N N N -28.587 2.917 -24.099 5.391 0.627 0.399 CE1 QUJ 18 QUJ H1 H1 H 0 1 N N N -34.395 -3.016 -24.678 -3.476 -3.586 0.015 H1 QUJ 19 QUJ H2 H2 H 0 1 N N N -31.975 -2.520 -24.751 -1.181 -4.455 0.129 H2 QUJ 20 QUJ H3 H3 H 0 1 N N N -31.129 -0.288 -24.123 0.727 -2.942 0.170 H3 QUJ 21 QUJ H4 H4 H 0 1 N N N -33.229 3.754 -22.666 1.148 1.813 0.071 H4 QUJ 22 QUJ H6 H6 H 0 1 N N N -36.748 -0.342 -23.607 -4.357 -0.106 -0.111 H6 QUJ 23 QUJ H7 H7 H 0 1 N N N -36.695 -1.439 -24.815 -4.937 -1.682 -0.088 H7 QUJ 24 QUJ H8 H8 H 0 1 N N N -30.933 4.117 -23.420 2.875 0.872 -0.727 H8 QUJ 25 QUJ H9 H9 H 0 1 N N N -31.123 3.374 -21.795 2.802 0.916 1.051 H9 QUJ 26 QUJ H10 H10 H 0 1 N N N -28.990 2.150 -22.148 4.308 -1.093 1.114 H10 QUJ 27 QUJ H11 H11 H 0 1 N N N -29.038 4.276 -20.888 4.497 -0.562 -1.885 H11 QUJ 28 QUJ H12 H12 H 0 1 N N N -27.480 4.036 -21.748 5.487 -1.727 -0.973 H12 QUJ 29 QUJ H13 H13 H 0 1 N N N -28.701 5.179 -22.403 3.732 -1.979 -1.129 H13 QUJ 30 QUJ H14 H14 H 0 1 N N N -27.495 2.807 -24.023 5.228 1.201 1.311 H14 QUJ 31 QUJ H15 H15 H 0 1 N N N -29.014 2.022 -24.575 6.360 0.131 0.451 H15 QUJ 32 QUJ H16 H16 H 0 1 N N N -28.825 3.803 -24.706 5.371 1.296 -0.461 H16 QUJ 33 QUJ OXT O3 O 0 1 N Y N -37.181 2.979 -22.747 -2.545 3.420 -0.119 OXT QUJ 34 QUJ H5 H5 H 0 1 N N N -37.774 3.647 -22.424 -2.681 4.377 -0.147 H5 QUJ 35 # 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 QUJ C4 C3 DOUB Y N 1 QUJ C4 C5 SING Y N 2 QUJ C3 C2 SING Y N 3 QUJ CE1 CD SING N N 4 QUJ C5 C6 DOUB Y N 5 QUJ C2 N SING N N 6 QUJ C2 C7 DOUB Y N 7 QUJ C6 C7 SING Y N 8 QUJ C6 C8 SING Y N 9 QUJ C7 N11 SING Y N 10 QUJ OB C8 SING N N 11 QUJ OB CG SING N N 12 QUJ C8 C9 DOUB Y N 13 QUJ N11 C10 DOUB Y N 14 QUJ C9 C10 SING Y N 15 QUJ C10 C SING N N 16 QUJ CG CD SING N N 17 QUJ CD CE2 SING N N 18 QUJ C O DOUB N N 19 QUJ C3 H1 SING N N 20 QUJ C4 H2 SING N N 21 QUJ C5 H3 SING N N 22 QUJ C9 H4 SING N N 23 QUJ N H6 SING N N 24 QUJ N H7 SING N N 25 QUJ CG H8 SING N N 26 QUJ CG H9 SING N N 27 QUJ CD H10 SING N N 28 QUJ CE2 H11 SING N N 29 QUJ CE2 H12 SING N N 30 QUJ CE2 H13 SING N N 31 QUJ CE1 H14 SING N N 32 QUJ CE1 H15 SING N N 33 QUJ CE1 H16 SING N N 34 QUJ C OXT SING N N 35 QUJ OXT H5 SING N N 36 # 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 QUJ InChI InChI 1.03 "InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)" QUJ InChIKey InChI 1.03 UQMUZAYVJKDBFB-UHFFFAOYSA-N QUJ SMILES_CANONICAL CACTVS 3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O" QUJ SMILES CACTVS 3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O" QUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)C(=O)O" QUJ SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)C(=O)O" # 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 QUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic 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 QUJ "Create component" 2016-05-24 RCSB QUJ "Modify leaving atom flag" 2016-05-24 RCSB QUJ "Other modification" 2016-06-02 RCSB QUJ "Initial release" 2017-03-01 RCSB #