data_KYY # _chem_comp.id KYY _chem_comp.name "2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-24 _chem_comp.pdbx_modified_date 2019-08-09 _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 353.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYY _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 6NRG _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 KYY C10 C1 C 0 1 Y N N 24.874 -7.468 7.621 1.665 -1.832 0.718 C10 KYY 1 KYY C11 C2 C 0 1 Y N N 23.842 -8.331 7.302 2.852 -1.499 0.099 C11 KYY 2 KYY C12 C3 C 0 1 Y N N 23.960 -9.230 6.241 3.325 -0.189 0.162 C12 KYY 3 KYY C14 C4 C 0 1 Y N N 25.152 -9.204 5.526 2.592 0.779 0.854 C14 KYY 4 KYY C7 C5 C 0 1 Y N N 27.417 -5.630 7.979 -1.497 -1.046 1.107 C7 KYY 5 KYY C8 C6 C 0 1 N N N 27.217 -6.623 7.115 -0.355 -1.242 2.071 C8 KYY 6 KYY C1 C7 C 0 1 Y N N 26.816 -3.878 11.072 -4.129 0.823 -0.492 C1 KYY 7 KYY O2 O1 O 0 1 Y N N 26.671 -5.440 9.129 -2.199 0.095 0.963 O2 KYY 8 KYY C2 C8 C 0 1 Y N N 27.598 -2.881 11.662 -4.995 0.370 -1.486 C2 KYY 9 KYY C3 C9 C 0 1 Y N N 28.718 -2.376 11.007 -4.898 -0.923 -1.966 C3 KYY 10 KYY C4 C10 C 0 1 Y N N 29.071 -2.848 9.749 -3.944 -1.785 -1.467 C4 KYY 11 KYY C5 C11 C 0 1 Y N N 28.315 -3.851 9.158 -3.062 -1.350 -0.479 C5 KYY 12 KYY F F1 F 0 1 N N N 25.318 -10.056 4.488 3.046 2.050 0.926 F KYY 13 KYY C13 C12 C 0 1 Y N N 22.841 -10.140 5.968 4.597 0.175 -0.499 C13 KYY 14 KYY N4 N1 N 0 1 Y N N 22.817 -11.065 5.005 5.177 1.401 -0.514 N4 KYY 15 KYY N3 N2 N 0 1 Y N N 21.652 -11.740 5.076 6.357 1.242 -1.262 N3 KYY 16 KYY N2 N3 N 0 1 Y N N 20.995 -11.224 6.063 6.406 0.007 -1.625 N2 KYY 17 KYY N1 N4 N 0 1 Y N N 21.703 -10.221 6.642 5.384 -0.632 -1.180 N1 KYY 18 KYY C15 C13 C 0 1 Y N N 26.190 -8.359 5.821 1.405 0.431 1.470 C15 KYY 19 KYY C9 C14 C 0 1 Y N N 26.063 -7.473 6.891 0.940 -0.869 1.398 C9 KYY 20 KYY C6 C15 C 0 1 Y N N 28.488 -4.634 7.921 -1.960 -1.981 0.263 C6 KYY 21 KYY O1 O2 O 0 1 N N N 29.340 -4.497 6.999 -1.502 -3.255 0.121 O1 KYY 22 KYY C16 C16 C 0 1 Y N N 27.213 -4.378 9.829 -3.154 -0.043 0.025 C16 KYY 23 KYY C C17 C 0 1 N N N 25.572 -4.307 11.796 -4.239 2.204 0.014 C KYY 24 KYY O O3 O 0 1 N N N 25.159 -3.634 12.752 -3.482 2.596 0.882 O KYY 25 KYY N N5 N 0 1 N N N 24.946 -5.416 11.381 -5.177 3.033 -0.485 N KYY 26 KYY H1 H1 H 0 1 N N N 24.758 -6.781 8.446 1.298 -2.847 0.669 H1 KYY 27 KYY H2 H2 H 0 1 N N N 22.931 -8.309 7.882 3.414 -2.252 -0.434 H2 KYY 28 KYY H4 H4 H 0 1 N N N 28.027 -7.333 7.338 -0.505 -0.609 2.946 H4 KYY 29 KYY H5 H5 H 0 1 N N N 27.396 -6.158 6.134 -0.316 -2.286 2.381 H5 KYY 30 KYY H6 H6 H 0 1 N N N 27.331 -2.498 12.636 -5.747 1.035 -1.885 H6 KYY 31 KYY H7 H7 H 0 1 N N N 29.317 -1.612 11.480 -5.576 -1.261 -2.737 H7 KYY 32 KYY H8 H8 H 0 1 N N N 29.927 -2.438 9.235 -3.875 -2.794 -1.847 H8 KYY 33 KYY H9 H9 H 0 1 N N N 23.545 -11.230 4.339 4.847 2.214 -0.099 H9 KYY 34 KYY H10 H10 H 0 1 N N N 27.095 -8.379 5.232 0.837 1.178 2.006 H10 KYY 35 KYY H11 H11 H 0 1 N N N 24.117 -5.726 11.846 -5.781 2.721 -1.177 H11 KYY 36 KYY H12 H12 H 0 1 N N N 25.308 -5.934 10.606 -5.249 3.941 -0.152 H12 KYY 37 KYY H3 H3 H 0 1 N N N 29.921 -3.776 7.209 -1.940 -3.897 0.696 H3 KYY 38 # # 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 KYY F C14 SING N N 1 KYY N4 N3 SING Y N 2 KYY N4 C13 SING Y N 3 KYY N3 N2 DOUB Y N 4 KYY C14 C15 DOUB Y N 5 KYY C14 C12 SING Y N 6 KYY C15 C9 SING Y N 7 KYY C13 C12 SING N N 8 KYY C13 N1 DOUB Y N 9 KYY N2 N1 SING Y N 10 KYY C12 C11 DOUB Y N 11 KYY C9 C8 SING N N 12 KYY C9 C10 DOUB Y N 13 KYY O1 C6 SING N N 14 KYY C8 C7 SING N N 15 KYY C11 C10 SING Y N 16 KYY C6 C7 DOUB Y N 17 KYY C6 C5 SING Y N 18 KYY C7 O2 SING Y N 19 KYY O2 C16 SING Y N 20 KYY C5 C4 DOUB Y N 21 KYY C5 C16 SING Y N 22 KYY C4 C3 SING Y N 23 KYY C16 C1 DOUB Y N 24 KYY C3 C2 DOUB Y N 25 KYY C1 C2 SING Y N 26 KYY C1 C SING N N 27 KYY N C SING N N 28 KYY C O DOUB N N 29 KYY C10 H1 SING N N 30 KYY C11 H2 SING N N 31 KYY C8 H4 SING N N 32 KYY C8 H5 SING N N 33 KYY C2 H6 SING N N 34 KYY C3 H7 SING N N 35 KYY C4 H8 SING N N 36 KYY N4 H9 SING N N 37 KYY C15 H10 SING N N 38 KYY N H11 SING N N 39 KYY N H12 SING N N 40 KYY O1 H3 SING N N 41 # # 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 KYY SMILES ACDLabs 12.01 "c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4" KYY InChI InChI 1.03 "InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)" KYY InChIKey InChI 1.03 QEAANEIMWKHZNN-UHFFFAOYSA-N KYY SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12" KYY SMILES CACTVS 3.385 "NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12" KYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O" KYY SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)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 KYY "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide" KYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[3-fluoranyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-3-oxidanyl-1-benzofuran-7-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KYY "Create component" 2019-01-24 RCSB KYY "Modify name" 2019-01-31 RCSB KYY "Initial release" 2019-08-14 RCSB ##