data_HQA # _chem_comp.id HQA _chem_comp.name "3-(8-hydroxyquinolin-3-yl)-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-10 _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 232.235 _chem_comp.one_letter_code A _chem_comp.three_letter_code HQA _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 3FCA _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.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 HQA OXT OXT O 0 1 N Y N Y N Y 22.428 42.897 -3.337 -4.667 -1.483 -0.007 OXT HQA 1 HQA C C C 0 1 N N N Y N Y 21.755 43.901 -3.900 -4.210 -0.232 -0.172 C HQA 2 HQA O O O 0 1 N N N Y N Y 20.624 43.910 -3.454 -4.973 0.703 -0.111 O HQA 3 HQA CA CA C 0 1 N N S Y N N 22.131 44.524 -5.223 -2.746 0.007 -0.436 CA HQA 4 HQA N N N 0 1 N N N Y Y N 20.975 45.248 -5.671 -2.568 1.334 -1.042 N HQA 5 HQA C03 C03 C 0 1 N N N N N N 23.219 45.521 -4.904 -1.973 -0.059 0.883 C03 HQA 6 HQA C04 C04 C 0 1 Y N N N N N 23.667 46.446 -6.008 -0.496 0.058 0.606 C04 HQA 7 HQA C05 C05 C 0 1 Y N N N N N 24.973 46.294 -6.466 0.112 1.311 0.582 C05 HQA 8 HQA N06 N06 N 0 1 Y N N N N N 25.454 47.114 -7.412 1.394 1.451 0.345 N06 HQA 9 HQA C07 C07 C 0 1 Y N N N N N 24.695 48.108 -7.943 2.177 0.394 0.115 C07 HQA 10 HQA C08 C08 C 0 1 Y N N N N N 25.240 48.925 -8.930 3.556 0.550 -0.139 C08 HQA 11 HQA O09 O09 O 0 1 N N N N N N 26.526 48.702 -9.318 4.111 1.790 -0.153 O09 HQA 12 HQA C10 C10 C 0 1 Y N N N N N 24.473 49.950 -9.498 4.330 -0.551 -0.370 C10 HQA 13 HQA C11 C11 C 0 1 Y N N N N N 23.157 50.151 -9.067 3.779 -1.830 -0.359 C11 HQA 14 HQA C12 C12 C 0 1 Y N N N N N 22.616 49.331 -8.080 2.451 -2.018 -0.118 C12 HQA 15 HQA C13 C13 C 0 1 Y N N N N N 23.384 48.307 -7.509 1.623 -0.910 0.124 C13 HQA 16 HQA C14 C14 C 0 1 Y N N N N N 22.867 47.467 -6.521 0.248 -1.066 0.384 C14 HQA 17 HQA HXT HOXT H 0 0 N Y N Y N Y 21.861 42.437 -2.729 -5.614 -1.587 0.160 HOXT HQA 18 HQA HA HA H 0 1 N N N Y N N 22.456 43.792 -5.977 -2.370 -0.757 -1.116 HA HQA 19 HQA H HN H 0 1 N N N Y Y N 20.366 45.416 -4.896 -2.909 2.059 -0.430 HN HQA 20 HQA H2 HNA H 0 1 N Y N Y Y N 21.261 46.121 -6.066 -1.602 1.492 -1.288 HNA HQA 21 HQA H03 H03 H 0 1 N N N N N N 22.840 46.157 -4.090 -2.287 0.760 1.530 H03 HQA 22 HQA H03A H03A H 0 0 N N N N N N 24.103 44.910 -4.670 -2.176 -1.010 1.376 H03A HQA 23 HQA H05 H05 H 0 1 N N N N N N 25.600 45.514 -6.059 -0.488 2.190 0.763 H05 HQA 24 HQA HO09 HO09 H 0 0 N N N N N N 26.567 48.650 -10.266 4.438 2.084 0.708 HO09 HQA 25 HQA H10 H10 H 0 1 N N N N N N 24.895 50.582 -10.265 5.385 -0.429 -0.564 H10 HQA 26 HQA H11 H11 H 0 1 N N N N N N 22.561 50.941 -9.499 4.412 -2.684 -0.545 H11 HQA 27 HQA H12 H12 H 0 1 N N N N N N 21.598 49.485 -7.753 2.037 -3.016 -0.113 H12 HQA 28 HQA H14 H14 H 0 1 N N N N N N 21.859 47.606 -6.158 -0.206 -2.045 0.398 H14 HQA 29 # 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 HQA C OXT SING N N 1 HQA OXT HXT SING N N 2 HQA CA C SING N N 3 HQA C O DOUB N N 4 HQA N CA SING N N 5 HQA CA C03 SING N N 6 HQA CA HA SING N N 7 HQA N H SING N N 8 HQA N H2 SING N N 9 HQA C04 C03 SING N N 10 HQA C03 H03 SING N N 11 HQA C03 H03A SING N N 12 HQA C14 C04 DOUB Y N 13 HQA C05 C04 SING Y N 14 HQA N06 C05 DOUB Y N 15 HQA C05 H05 SING N N 16 HQA C07 N06 SING Y N 17 HQA C08 C07 DOUB Y N 18 HQA C07 C13 SING Y N 19 HQA C10 C08 SING Y N 20 HQA O09 C08 SING N N 21 HQA O09 HO09 SING N N 22 HQA C10 C11 DOUB Y N 23 HQA C10 H10 SING N N 24 HQA C11 C12 SING Y N 25 HQA C11 H11 SING N N 26 HQA C12 C13 DOUB Y N 27 HQA C12 H12 SING N N 28 HQA C13 C14 SING Y N 29 HQA C14 H14 SING N N 30 # 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 HQA SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1cc2cccc(O)c2nc1" HQA SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cnc2c(O)cccc2c1)C(O)=O" HQA SMILES CACTVS 3.341 "N[CH](Cc1cnc2c(O)cccc2c1)C(O)=O" HQA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(cnc2c(c1)O)C[C@@H](C(=O)O)N" HQA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cc(cnc2c(c1)O)CC(C(=O)O)N" HQA InChI InChI 1.03 "InChI=1S/C12H12N2O3/c13-9(12(16)17)5-7-4-8-2-1-3-10(15)11(8)14-6-7/h1-4,6,9,15H,5,13H2,(H,16,17)/t9-/m0/s1" HQA InChIKey InChI 1.03 XLOULZPUVVVWES-VIFPVBQESA-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 HQA "SYSTEMATIC NAME" ACDLabs 10.04 "3-(8-hydroxyquinolin-3-yl)-L-alanine" HQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(8-hydroxyquinolin-3-yl)propanoic 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 HQA "Create component" 2008-12-10 RCSB HQA "Modify aromatic_flag" 2011-06-04 RCSB HQA "Modify descriptor" 2011-06-04 RCSB HQA "Modify backbone" 2023-11-03 PDBE #