data_QUK # _chem_comp.id QUK _chem_comp.name "8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 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 261.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QUK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 QUK O O1 O 0 1 N N N -41.387 -0.365 -25.403 0.295 -3.740 -0.003 O QUK 1 QUK C C1 C 0 1 N N N -40.437 0.348 -25.102 1.254 -2.995 -0.002 C QUK 2 QUK C10 C2 C 0 1 Y N N -40.613 1.393 -24.171 1.053 -1.528 0.001 C10 QUK 3 QUK N11 N1 N 0 1 Y N N -39.515 1.992 -23.648 2.106 -0.732 -0.004 N11 QUK 4 QUK C7 C3 C 0 1 Y N N -39.550 3.043 -22.799 1.980 0.593 -0.002 C7 QUK 5 QUK C2 C4 C 0 1 Y N N -38.341 3.598 -22.337 3.121 1.431 -0.007 C2 QUK 6 QUK N N2 N 0 1 N N N -37.181 2.979 -22.747 4.399 0.877 -0.016 N QUK 7 QUK C9 C5 C 0 1 Y N N -41.879 1.908 -23.826 -0.251 -1.017 0.004 C9 QUK 8 QUK C8 C6 C 0 1 Y N N -41.975 2.990 -22.941 -0.448 0.351 0.007 C8 QUK 9 QUK C6 C7 C 0 1 Y N N -40.798 3.564 -22.433 0.693 1.186 0.007 C6 QUK 10 QUK C5 C8 C 0 1 Y N N -40.831 4.651 -21.566 0.569 2.583 0.011 C5 QUK 11 QUK C4 C9 C 0 1 Y N N -39.645 5.183 -21.060 1.685 3.365 0.006 C4 QUK 12 QUK C3 C10 C 0 1 Y N N -38.411 4.660 -21.420 2.957 2.799 -0.003 C3 QUK 13 QUK OB O2 O 0 1 N N N -43.180 3.525 -22.548 -1.698 0.877 0.010 OB QUK 14 QUK CG C11 C 0 1 N N N -44.487 2.978 -22.779 -2.790 -0.045 0.009 CG QUK 15 QUK CD C12 C 0 1 N N N -45.519 3.989 -22.251 -4.110 0.728 0.012 CD QUK 16 QUK CE C13 C 0 1 N N N -46.916 3.785 -22.833 -5.279 -0.260 0.011 CE QUK 17 QUK OXT O3 O 0 1 N Y N -39.213 0.233 -25.649 2.501 -3.504 0.000 OXT QUK 18 QUK H1 H1 H 0 1 N N N -36.393 3.457 -22.360 4.510 -0.086 -0.019 H1 QUK 19 QUK H2 H2 H 0 1 N N N -37.182 2.029 -22.434 5.178 1.455 -0.020 H2 QUK 20 QUK H3 H3 H 0 1 N N N -42.773 1.469 -24.243 -1.098 -1.688 0.003 H3 QUK 21 QUK H4 H4 H 0 1 N N N -41.779 5.085 -21.283 -0.410 3.039 0.018 H4 QUK 22 QUK H5 H5 H 0 1 N N N -39.688 6.017 -20.375 1.582 4.440 0.009 H5 QUK 23 QUK H6 H6 H 0 1 N N N -37.506 5.069 -20.996 3.826 3.440 -0.007 H6 QUK 24 QUK H7 H7 H 0 1 N N N -44.640 2.815 -23.856 -2.737 -0.670 -0.882 H7 QUK 25 QUK H8 H8 H 0 1 N N N -44.592 2.022 -22.245 -2.735 -0.674 0.898 H8 QUK 26 QUK H9 H9 H 0 1 N N N -45.178 5.003 -22.508 -4.163 1.352 0.904 H9 QUK 27 QUK H10 H10 H 0 1 N N N -45.578 3.889 -21.157 -4.165 1.356 -0.876 H10 QUK 28 QUK H11 H11 H 0 1 N N N -47.857 4.008 -22.309 -5.226 -0.885 -0.880 H11 QUK 29 QUK H12 H12 H 0 1 N N N -47.132 3.523 -23.879 -5.224 -0.889 0.900 H12 QUK 30 QUK H14 H14 H 0 1 N N N -39.215 -0.472 -26.286 2.582 -4.467 0.002 H14 QUK 31 QUK N1 N3 N 0 1 N N N ? ? ? -6.547 0.482 0.014 N1 QUK 32 QUK H13 H13 H 0 1 N N N ? ? ? -6.594 1.121 -0.765 H13 QUK 33 QUK H15 H15 H 0 1 N N N ? ? ? -7.335 -0.148 0.014 H15 QUK 34 # 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 QUK O C DOUB N N 1 QUK C C10 SING N N 2 QUK C10 C9 DOUB Y N 3 QUK C10 N11 SING Y N 4 QUK C9 C8 SING Y N 5 QUK N11 C7 DOUB Y N 6 QUK C8 OB SING N N 7 QUK C8 C6 DOUB Y N 8 QUK CE CD SING N N 9 QUK C7 C6 SING Y N 10 QUK C7 C2 SING Y N 11 QUK CG OB SING N N 12 QUK CG CD SING N N 13 QUK N C2 SING N N 14 QUK C6 C5 SING Y N 15 QUK C2 C3 DOUB Y N 16 QUK C5 C4 DOUB Y N 17 QUK C3 C4 SING Y N 18 QUK C OXT SING N N 19 QUK N H1 SING N N 20 QUK N H2 SING N N 21 QUK C9 H3 SING N N 22 QUK C5 H4 SING N N 23 QUK C4 H5 SING N N 24 QUK C3 H6 SING N N 25 QUK CG H7 SING N N 26 QUK CG H8 SING N N 27 QUK CD H9 SING N N 28 QUK CD H10 SING N N 29 QUK CE H11 SING N N 30 QUK CE H12 SING N N 31 QUK OXT H14 SING N N 32 QUK CE N1 SING N N 33 QUK N1 H13 SING N N 34 QUK N1 H15 SING N N 35 # 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 QUK InChI InChI 1.03 "InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)" QUK InChIKey InChI 1.03 QGMHWPPZJKLYHR-UHFFFAOYSA-N QUK SMILES_CANONICAL CACTVS 3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O" QUK SMILES CACTVS 3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O" QUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN" QUK SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN" # 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 QUK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "8-azanyl-4-(3-azanylpropoxy)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 QUK "Create component" 2016-05-24 RCSB QUK "Other modification" 2016-05-24 RCSB QUK "Other modification" 2016-06-02 RCSB QUK "Initial release" 2017-03-01 RCSB #