data_59Y # _chem_comp.id 59Y _chem_comp.name "8-(naphthalen-1-yl)quinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-28 _chem_comp.pdbx_modified_date 2015-09-25 _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 299.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59Y _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 5DGN _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 59Y C1 C1 C 0 1 Y N N 3.441 73.447 28.216 0.011 -1.709 -0.124 C1 59Y 1 59Y C2 C2 C 0 1 Y N N 3.040 72.651 29.315 -0.077 -3.058 0.179 C2 59Y 2 59Y C3 C3 C 0 1 Y N N 3.715 71.460 29.625 -1.290 -3.624 0.550 C3 59Y 3 59Y C11 C4 C 0 1 Y N N 6.332 71.471 26.957 -3.588 -0.737 0.412 C11 59Y 4 59Y C12 C5 C 0 1 Y N N 6.731 72.272 25.876 -3.503 0.590 0.102 C12 59Y 5 59Y C13 C6 C 0 1 Y N N 6.015 73.447 25.572 -2.265 1.147 -0.254 C13 59Y 6 59Y C15 C7 C 0 1 N N N 6.435 74.313 24.401 -2.188 2.588 -0.588 C15 59Y 7 59Y C16 C8 C 0 1 Y N N 2.380 77.102 27.656 3.156 0.429 -0.099 C16 59Y 8 59Y C17 C9 C 0 1 Y N N 3.215 75.999 27.986 1.918 -0.131 0.301 C17 59Y 9 59Y C18 C10 C 0 1 Y N N 4.546 76.265 28.414 1.327 0.289 1.500 C18 59Y 10 59Y C19 C11 C 0 1 Y N N 5.051 77.569 28.469 1.948 1.231 2.265 C19 59Y 11 59Y C20 C12 C 0 1 Y N N 4.204 78.643 28.166 3.165 1.783 1.873 C20 59Y 12 59Y C21 C13 C 0 1 Y N N 2.885 78.415 27.737 3.768 1.398 0.714 C21 59Y 13 59Y C4 C14 C 0 1 Y N N 4.805 71.066 28.831 -2.430 -2.886 0.631 C4 59Y 14 59Y C5 C15 C 0 1 Y N N 2.667 74.683 27.899 1.302 -1.107 -0.520 C5 59Y 15 59Y C6 C16 C 0 1 Y N N 1.043 76.878 27.253 3.747 0.013 -1.305 C6 59Y 16 59Y C7 C17 C 0 1 Y N N 1.325 74.484 27.494 1.922 -1.492 -1.697 C7 59Y 17 59Y C8 C18 C 0 1 Y N N 0.510 75.580 27.172 3.134 -0.927 -2.078 C8 59Y 18 59Y C9 C19 C 0 1 Y N N 4.537 73.047 27.410 -1.201 -0.892 -0.052 C9 59Y 19 59Y C10 C20 C 0 1 Y N N 5.222 71.845 27.733 -2.416 -1.513 0.338 C10 59Y 20 59Y N14 N1 N 0 1 Y N N 4.940 73.794 26.333 -1.174 0.406 -0.331 N14 59Y 21 59Y O22 O1 O 0 1 N N N 5.510 74.738 23.536 -3.189 3.274 -0.552 O22 59Y 22 59Y O23 O2 O 0 1 N N N 7.617 74.599 24.244 -1.007 3.137 -0.931 O23 59Y 23 59Y H1 H1 H 0 1 N N N 2.204 72.964 29.923 0.808 -3.676 0.126 H1 59Y 24 59Y H2 H2 H 0 1 N N N 3.401 70.855 30.462 -1.329 -4.679 0.780 H2 59Y 25 59Y H3 H3 H 0 1 N N N 6.877 70.569 27.192 -4.528 -1.179 0.706 H3 59Y 26 59Y H4 H4 H 0 1 N N N 7.585 71.989 25.278 -4.384 1.214 0.148 H4 59Y 27 59Y H5 H5 H 0 1 N N N 5.181 75.441 28.703 0.384 -0.131 1.817 H5 59Y 28 59Y H6 H6 H 0 1 N N N 6.081 77.745 28.742 1.491 1.553 3.189 H6 59Y 29 59Y H7 H7 H 0 1 N N N 4.568 79.655 28.263 3.637 2.529 2.496 H7 59Y 30 59Y H8 H8 H 0 1 N N N 2.255 79.250 27.468 4.711 1.835 0.422 H8 59Y 31 59Y H9 H9 H 0 1 N N N 5.331 70.153 29.066 -3.355 -3.361 0.923 H9 59Y 32 59Y H10 H10 H 0 1 N N N 0.418 77.722 27.002 4.688 0.440 -1.620 H10 59Y 33 59Y H11 H11 H 0 1 N N N 0.926 73.482 27.432 1.458 -2.236 -2.328 H11 59Y 34 59Y H12 H12 H 0 1 N N N -0.514 75.428 26.866 3.597 -1.238 -3.002 H12 59Y 35 59Y H13 H13 H 0 1 N N N 7.714 75.128 23.461 -1.006 4.081 -1.140 H13 59Y 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 59Y O22 C15 DOUB N N 1 59Y O23 C15 SING N N 2 59Y C15 C13 SING N N 3 59Y C13 C12 SING Y N 4 59Y C13 N14 DOUB Y N 5 59Y C12 C11 DOUB Y N 6 59Y N14 C9 SING Y N 7 59Y C11 C10 SING Y N 8 59Y C8 C6 DOUB Y N 9 59Y C8 C7 SING Y N 10 59Y C6 C16 SING Y N 11 59Y C9 C10 DOUB Y N 12 59Y C9 C1 SING Y N 13 59Y C7 C5 DOUB Y N 14 59Y C16 C21 DOUB Y N 15 59Y C16 C17 SING Y N 16 59Y C10 C4 SING Y N 17 59Y C21 C20 SING Y N 18 59Y C5 C17 SING Y N 19 59Y C5 C1 SING N N 20 59Y C17 C18 DOUB Y N 21 59Y C20 C19 DOUB Y N 22 59Y C1 C2 DOUB Y N 23 59Y C18 C19 SING Y N 24 59Y C4 C3 DOUB Y N 25 59Y C2 C3 SING Y N 26 59Y C2 H1 SING N N 27 59Y C3 H2 SING N N 28 59Y C11 H3 SING N N 29 59Y C12 H4 SING N N 30 59Y C18 H5 SING N N 31 59Y C19 H6 SING N N 32 59Y C20 H7 SING N N 33 59Y C21 H8 SING N N 34 59Y C4 H9 SING N N 35 59Y C6 H10 SING N N 36 59Y C7 H11 SING N N 37 59Y C8 H12 SING N N 38 59Y O23 H13 SING N N 39 # 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 59Y SMILES ACDLabs 12.01 "c1(cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4" 59Y InChI InChI 1.03 "InChI=1S/C20H13NO2/c22-20(23)18-12-11-14-7-4-10-17(19(14)21-18)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H,(H,22,23)" 59Y InChIKey InChI 1.03 QMAYJELNBDAEMC-UHFFFAOYSA-N 59Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1" 59Y SMILES CACTVS 3.385 "OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1" 59Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O" 59Y SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)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 59Y "SYSTEMATIC NAME" ACDLabs 12.01 "8-(naphthalen-1-yl)quinoline-2-carboxylic acid" 59Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-naphthalen-1-ylquinoline-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 59Y "Create component" 2015-08-28 RCSB 59Y "Initial release" 2015-09-30 RCSB #