data_C9Y # _chem_comp.id C9Y _chem_comp.name "{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2017-12-29 _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 381.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9Y _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 6B2C _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 C9Y O3 O1 O 0 1 N N N -25.157 48.538 -19.264 -2.920 1.573 0.646 O3 C9Y 1 C9Y C4 C1 C 0 1 Y N N -22.986 49.579 -16.512 -3.288 -1.952 0.120 C4 C9Y 2 C9Y C5 C2 C 0 1 Y N N -22.786 49.281 -15.158 -2.535 -3.112 -0.108 C5 C9Y 3 C9Y C6 C3 C 0 1 Y N N -23.558 48.328 -14.519 -1.175 -2.994 -0.176 C6 C9Y 4 C9Y N1 N1 N 0 1 Y N N -26.333 45.168 -13.348 2.918 -0.797 -0.094 N1 C9Y 5 C9Y C7 C4 C 0 1 Y N N -24.536 47.671 -15.261 -0.578 -1.735 -0.018 C7 C9Y 6 C9Y C8 C5 C 0 1 Y N N -25.399 46.645 -14.642 0.898 -1.618 -0.094 C8 C9Y 7 C9Y N2 N2 N 0 1 Y N N -27.089 45.262 -14.471 2.961 -2.182 -0.308 N2 C9Y 8 C9Y C9 C6 C 0 1 Y N N -25.281 46.016 -13.427 1.612 -0.465 0.040 C9 C9Y 9 C9Y C10 C7 C 0 1 Y N N -26.722 44.274 -12.292 4.016 0.076 -0.027 C10 C9Y 10 C9Y C11 C8 C 0 1 Y N N -25.783 43.665 -11.457 3.813 1.431 0.197 C11 C9Y 11 C9Y C12 C9 C 0 1 Y N N -26.200 42.810 -10.443 4.892 2.289 0.264 C12 C9Y 12 C9Y N3 N3 N 0 1 Y N N -26.521 46.156 -15.249 1.754 -2.629 -0.303 N3 C9Y 13 C9Y C13 C10 C 0 1 Y N N -27.561 42.547 -10.237 6.180 1.799 0.106 C13 C9Y 14 C9Y C14 C11 C 0 1 Y N N -28.468 43.181 -11.101 6.384 0.444 -0.119 C14 C9Y 15 C9Y C15 C12 C 0 1 Y N N -28.082 44.029 -12.105 5.304 -0.417 -0.180 C15 C9Y 16 C9Y N4 N4 N 0 1 Y N N -24.759 47.937 -16.564 -1.303 -0.651 0.196 N4 C9Y 17 C9Y N N5 N 0 1 N N N -23.488 50.084 -19.231 -4.786 0.362 0.578 N C9Y 18 C9Y C C13 C 0 1 N N N -22.971 49.436 -21.566 -5.960 2.191 -0.502 C C9Y 19 C9Y C1 C14 C 0 1 N N N -23.710 50.386 -20.649 -5.593 1.561 0.817 C1 C9Y 20 C9Y C16 C15 C 0 1 Y N N -24.004 48.868 -17.188 -2.626 -0.714 0.271 C16 C9Y 21 C9Y C17 C16 C 0 1 N N N -24.293 49.114 -18.623 -3.446 0.483 0.510 C17 C9Y 22 C9Y C2 C17 C 0 1 N N N -22.504 50.762 -18.550 -5.418 -0.839 0.435 C2 C9Y 23 C9Y C3 C18 C 0 1 N N N -22.237 50.550 -17.260 -4.747 -1.982 0.214 C3 C9Y 24 C9Y F F1 F 0 1 N N N -29.783 42.937 -10.902 7.639 -0.034 -0.273 F C9Y 25 C9Y O4 O2 O 0 1 N N N -27.958 41.711 -9.247 7.242 2.646 0.172 O2 C9Y 26 C9Y H1 H1 H 0 1 N N N -22.018 49.803 -14.606 -3.016 -4.072 -0.227 H1 C9Y 27 C9Y H2 H2 H 0 1 N N N -23.407 48.100 -13.474 -0.562 -3.866 -0.351 H2 C9Y 28 C9Y H3 H3 H 0 1 N N N -24.509 46.167 -12.687 1.213 0.523 0.217 H3 C9Y 29 C9Y H4 H4 H 0 1 N N N -24.730 43.859 -11.599 2.810 1.813 0.320 H4 C9Y 30 C9Y H5 H5 H 0 1 N N N -25.465 42.342 -9.805 4.733 3.343 0.438 H5 C9Y 31 C9Y H6 H6 H 0 1 N N N -28.818 44.499 -12.740 5.463 -1.472 -0.350 H6 C9Y 32 C9Y H10 H10 H 0 1 N N N -23.364 51.411 -20.850 -6.501 1.287 1.354 H10 C9Y 33 C9Y H11 H11 H 0 1 N N N -24.787 50.314 -20.861 -5.020 2.272 1.412 H11 C9Y 34 C9Y H12 H12 H 0 1 N N N -21.922 51.499 -19.083 -6.496 -0.872 0.500 H12 C9Y 35 C9Y H13 H13 H 0 1 N N N -21.453 51.112 -16.775 -5.281 -2.915 0.107 H13 C9Y 36 C9Y H14 H14 H 0 1 N N N -27.196 41.389 -8.780 7.604 2.754 1.062 H14 C9Y 37 C9Y O1 O3 O 0 1 N N N ? ? ? -6.703 3.309 -0.528 O1 C9Y 38 C9Y O2 O4 O 0 1 N N N ? ? ? -5.587 1.689 -1.535 O4 C9Y 39 C9Y H7 H7 H 0 1 N N N ? ? ? -6.913 3.676 -1.398 H7 C9Y 40 # 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 C9Y C C1 SING N N 1 C9Y C1 N SING N N 2 C9Y O3 C17 DOUB N N 3 C9Y N C17 SING N N 4 C9Y N C2 SING N N 5 C9Y C17 C16 SING N N 6 C9Y C2 C3 DOUB N N 7 C9Y C3 C4 SING N N 8 C9Y C16 N4 DOUB Y N 9 C9Y C16 C4 SING Y N 10 C9Y N4 C7 SING Y N 11 C9Y C4 C5 DOUB Y N 12 C9Y C7 C8 SING N N 13 C9Y C7 C6 DOUB Y N 14 C9Y N3 C8 SING Y N 15 C9Y N3 N2 DOUB Y N 16 C9Y C5 C6 SING Y N 17 C9Y C8 C9 DOUB Y N 18 C9Y N2 N1 SING Y N 19 C9Y C9 N1 SING Y N 20 C9Y N1 C10 SING N N 21 C9Y C10 C15 DOUB Y N 22 C9Y C10 C11 SING Y N 23 C9Y C15 C14 SING Y N 24 C9Y C11 C12 DOUB Y N 25 C9Y C14 F SING N N 26 C9Y C14 C13 DOUB Y N 27 C9Y C12 C13 SING Y N 28 C9Y C13 O4 SING N N 29 C9Y C5 H1 SING N N 30 C9Y C6 H2 SING N N 31 C9Y C9 H3 SING N N 32 C9Y C11 H4 SING N N 33 C9Y C12 H5 SING N N 34 C9Y C15 H6 SING N N 35 C9Y C1 H10 SING N N 36 C9Y C1 H11 SING N N 37 C9Y C2 H12 SING N N 38 C9Y C3 H13 SING N N 39 C9Y O4 H14 SING N N 40 C9Y C O1 SING N N 41 C9Y C O2 DOUB N N 42 C9Y O1 H7 SING N N 43 # 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 C9Y SMILES ACDLabs 12.01 "O=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O" C9Y InChI InChI 1.03 "InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27)" C9Y InChIKey InChI 1.03 JIHPTULEFOYNCY-UHFFFAOYSA-N C9Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4" C9Y SMILES CACTVS 3.385 "OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4" C9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O" C9Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)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 C9Y "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid" C9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]-8-oxidanylidene-1,7-naphthyridin-7-yl]ethanoic 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 C9Y "Create component" 2017-09-20 RCSB C9Y "Initial release" 2018-01-03 RCSB #