data_QOL # _chem_comp.id QOL _chem_comp.name "8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2017-06-16 _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 276.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QOL _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 5L70 _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.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 QOL OZ1 O1 O 0 1 N N N 60.924 21.941 51.342 -6.013 0.458 0.587 OZ1 QOL 1 QOL CE1 C1 C 0 1 N N N 60.363 22.636 50.198 -4.745 1.081 0.370 CE1 QOL 2 QOL CD C2 C 0 1 N N N 60.438 21.781 48.908 -3.659 0.007 0.281 CD QOL 3 QOL CE2 C3 C 0 1 N N N 61.830 21.166 48.716 -3.900 -0.862 -0.955 CE2 QOL 4 QOL OZ2 O2 O 0 1 N N N 61.953 20.790 47.342 -2.956 -1.934 -0.975 OZ2 QOL 5 QOL CG C4 C 0 1 N N N 59.365 20.676 48.966 -2.287 0.677 0.174 CG QOL 6 QOL OB O3 O 0 1 N N N 59.725 19.438 48.277 -1.266 -0.321 0.208 OB QOL 7 QOL C8 C5 C 0 1 Y N N 58.731 18.474 48.252 0.018 0.108 0.122 C8 QOL 8 QOL C9 C6 C 0 1 Y N N 57.434 18.694 48.733 0.311 1.453 0.007 C9 QOL 9 QOL C10 C7 C 0 1 Y N N 56.467 17.705 48.703 1.650 1.865 -0.079 C10 QOL 10 QOL C C8 C 0 1 N N N 55.186 17.963 49.214 1.955 3.303 -0.201 C QOL 11 QOL O O4 O 0 1 N N N 54.809 19.094 49.512 3.107 3.674 -0.276 O QOL 12 QOL N11 N1 N 0 1 Y N N 56.814 16.519 48.172 2.643 0.994 -0.052 N11 QOL 13 QOL C7 C9 C 0 1 Y N N 58.042 16.235 47.695 2.422 -0.314 0.057 C7 QOL 14 QOL C6 C10 C 0 1 Y N N 59.040 17.213 47.715 1.095 -0.807 0.154 C6 QOL 15 QOL C5 C11 C 0 1 Y N N 60.301 16.881 47.208 0.872 -2.186 0.269 C5 QOL 16 QOL C4 C12 C 0 1 Y N N 60.554 15.603 46.685 1.928 -3.047 0.289 C4 QOL 17 QOL C3 C13 C 0 1 Y N N 59.554 14.638 46.672 3.236 -2.581 0.195 C3 QOL 18 QOL C2 C14 C 0 1 Y N N 58.284 14.950 47.190 3.498 -1.232 0.089 C2 QOL 19 QOL N N2 N 0 1 N N N 57.181 14.182 47.266 4.811 -0.778 -0.004 N QOL 20 QOL H1 H1 H 0 1 N N N 60.861 22.494 52.112 -6.751 1.080 0.654 H1 QOL 21 QOL H2 H2 H 0 1 N N N 60.923 23.569 50.039 -4.773 1.647 -0.561 H2 QOL 22 QOL H3 H3 H 0 1 N N N 59.309 22.872 50.407 -4.524 1.753 1.199 H3 QOL 23 QOL H4 H4 H 0 1 N N N 60.221 22.432 48.048 -3.690 -0.616 1.175 H4 QOL 24 QOL H5 H5 H 0 1 N N N 61.940 20.280 49.358 -4.911 -1.268 -0.921 H5 QOL 25 QOL H6 H6 H 0 1 N N N 62.604 21.904 48.973 -3.782 -0.256 -1.853 H6 QOL 26 QOL H7 H7 H 0 1 N N N 62.809 20.405 47.194 -3.050 -2.527 -1.733 H7 QOL 27 QOL H8 H8 H 0 1 N N N 58.445 21.068 48.508 -2.225 1.229 -0.764 H8 QOL 28 QOL H9 H9 H 0 1 N N N 59.176 20.437 50.023 -2.152 1.364 1.009 H9 QOL 29 QOL H10 H10 H 0 1 N N N 57.182 19.663 49.139 -0.484 2.183 -0.016 H10 QOL 30 QOL H11 H11 H 0 1 N N N 54.505 17.136 49.351 1.153 4.026 -0.223 H11 QOL 31 QOL H12 H12 H 0 1 N N N 61.090 17.618 47.219 -0.136 -2.565 0.344 H12 QOL 32 QOL H13 H13 H 0 1 N N N 61.532 15.368 46.290 1.747 -4.108 0.379 H13 QOL 33 QOL H14 H14 H 0 1 N N N 59.750 13.656 46.267 4.055 -3.284 0.213 H14 QOL 34 QOL H15 H15 H 0 1 N N N 56.440 14.703 47.690 5.546 -1.412 0.006 H15 QOL 35 QOL H16 H16 H 0 1 N N N 56.907 13.901 46.346 4.992 0.172 -0.079 H16 QOL 36 # 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 QOL C3 C4 DOUB Y N 1 QOL C3 C2 SING Y N 2 QOL C4 C5 SING Y N 3 QOL C2 N SING N N 4 QOL C2 C7 DOUB Y N 5 QOL C5 C6 DOUB Y N 6 QOL OZ2 CE2 SING N N 7 QOL C7 C6 SING Y N 8 QOL C7 N11 SING Y N 9 QOL C6 C8 SING Y N 10 QOL N11 C10 DOUB Y N 11 QOL C8 OB SING N N 12 QOL C8 C9 DOUB Y N 13 QOL OB CG SING N N 14 QOL C10 C9 SING Y N 15 QOL C10 C SING N N 16 QOL CE2 CD SING N N 17 QOL CD CG SING N N 18 QOL CD CE1 SING N N 19 QOL C O DOUB N N 20 QOL CE1 OZ1 SING N N 21 QOL OZ1 H1 SING N N 22 QOL CE1 H2 SING N N 23 QOL CE1 H3 SING N N 24 QOL CD H4 SING N N 25 QOL CE2 H5 SING N N 26 QOL CE2 H6 SING N N 27 QOL OZ2 H7 SING N N 28 QOL CG H8 SING N N 29 QOL CG H9 SING N N 30 QOL C9 H10 SING N N 31 QOL C H11 SING N N 32 QOL C5 H12 SING N N 33 QOL C4 H13 SING N N 34 QOL C3 H14 SING N N 35 QOL N H15 SING N N 36 QOL N H16 SING N N 37 # 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 QOL InChI InChI 1.03 "InChI=1S/C14H16N2O4/c15-12-3-1-2-11-13(20-8-9(5-17)6-18)4-10(7-19)16-14(11)12/h1-4,7,9,17-18H,5-6,8,15H2" QOL InChIKey InChI 1.03 NIXSOOMVRIEUBY-UHFFFAOYSA-N QOL SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(C=O)nc12" QOL SMILES CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(C=O)nc12" QOL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C=O)OCC(CO)CO" QOL SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C=O)OCC(CO)CO" # 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 QOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QOL "Create component" 2016-06-03 EBI QOL "Initial release" 2017-06-21 RCSB #