data_A0Y # _chem_comp.id A0Y _chem_comp.name "phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 B F3 N5 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2017-12-01 _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 431.050 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0Y _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 5WAF _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 A0Y C4 C1 C 0 1 N N N -19.126 -8.663 -39.021 -1.765 -0.212 -1.026 C4 A0Y 1 A0Y S6 S1 S 0 1 N N N -21.680 -7.838 -39.382 0.074 -2.194 -1.087 S6 A0Y 2 A0Y B1 B1 B 0 1 N N N -17.710 -8.453 -39.724 -3.127 0.176 -0.349 B1 A0Y 3 A0Y O2 O1 O 0 1 N N N -17.322 -6.995 -39.670 -3.694 -0.669 0.641 O2 A0Y 4 A0Y O3 O2 O 0 1 N N N -17.359 -9.179 -40.942 -3.793 1.371 -0.728 O3 A0Y 5 A0Y N5 N1 N 0 1 N N N -20.137 -7.991 -39.831 -1.285 -1.478 -0.467 N5 A0Y 6 A0Y O7 O3 O 0 1 N N N -22.053 -8.893 -38.467 0.329 -3.336 -0.280 O7 A0Y 7 A0Y O8 O4 O 0 1 N N N -22.286 -7.990 -40.671 -0.115 -2.264 -2.493 O8 A0Y 8 A0Y C9 C2 C 0 1 Y N N -21.918 -6.446 -38.517 1.416 -1.086 -0.819 C9 A0Y 9 A0Y C10 C3 C 0 1 Y N N -22.139 -5.068 -39.070 1.841 -0.817 0.470 C10 A0Y 10 A0Y C11 C4 C 0 1 Y N N -22.339 -3.985 -38.208 2.893 0.051 0.686 C11 A0Y 11 A0Y C12 C5 C 0 1 Y N N -22.359 -4.110 -36.838 3.527 0.657 -0.398 C12 A0Y 12 A0Y C13 C6 C 0 1 Y N N -22.121 -5.351 -36.274 3.093 0.382 -1.695 C13 A0Y 13 A0Y C14 C7 C 0 1 Y N N -21.910 -6.468 -37.111 2.045 -0.491 -1.899 C14 A0Y 14 A0Y C15 C8 C 0 1 Y N N -22.590 -2.861 -36.062 4.654 1.589 -0.173 C15 A0Y 15 A0Y N16 N2 N 0 1 Y N N -22.569 -1.553 -36.394 5.356 2.250 -1.126 N16 A0Y 16 A0Y N17 N3 N 0 1 Y N N -22.839 -0.828 -35.217 6.313 3.004 -0.424 N17 A0Y 17 A0Y N18 N4 N 0 1 Y N N -23.056 -1.723 -34.166 6.134 2.760 0.829 N18 A0Y 18 A0Y N19 N5 N 0 1 Y N N -22.871 -2.975 -34.782 5.162 1.937 0.991 N19 A0Y 19 A0Y C20 C9 C 0 1 N N N -22.149 -4.797 -40.509 1.155 -1.473 1.640 C20 A0Y 20 A0Y F21 F1 F 0 1 N N N -21.283 -5.564 -41.140 1.664 -0.949 2.833 F21 A0Y 21 A0Y F22 F2 F 0 1 N N N -21.759 -3.554 -40.691 -0.221 -1.227 1.572 F22 A0Y 22 A0Y F23 F3 F 0 1 N N N -23.353 -4.993 -40.982 1.384 -2.853 1.602 F23 A0Y 23 A0Y P1 P1 P 0 1 N N N -17.704 -8.847 -42.473 -5.177 1.627 0.056 P1 A0Y 24 A0Y O5 O5 O 0 1 N N N -16.586 -8.021 -43.057 -5.836 3.004 -0.455 O5 A0Y 25 A0Y O6 O6 O 0 1 N N N -17.816 -10.042 -43.385 -6.107 0.506 -0.208 O6 A0Y 26 A0Y O9 O7 O 0 1 N N N -19.035 -8.076 -42.305 -4.888 1.724 1.636 O9 A0Y 27 A0Y H1 H1 H 0 1 N N N -19.109 -8.229 -38.010 -1.910 -0.320 -2.100 H1 A0Y 28 A0Y H2 H2 H 0 1 N N N -19.354 -9.737 -38.955 -1.030 0.571 -0.836 H2 A0Y 29 A0Y H3 H3 H 0 1 N N N -17.597 -6.624 -38.839 -4.533 -0.348 0.999 H3 A0Y 30 A0Y H4 H4 H 0 1 N N N -20.153 -8.476 -40.705 -1.763 -1.897 0.266 H4 A0Y 31 A0Y H5 H5 H 0 1 N N N -22.485 -3.005 -38.638 3.223 0.260 1.693 H5 A0Y 32 A0Y H6 H6 H 0 1 N N N -22.097 -5.464 -35.200 3.580 0.849 -2.539 H6 A0Y 33 A0Y H7 H7 H 0 1 N N N -21.727 -7.418 -36.632 1.712 -0.708 -2.903 H7 A0Y 34 A0Y H8 H8 H 0 1 N N N -22.395 -1.172 -37.302 5.226 2.212 -2.087 H8 A0Y 35 A0Y H9 H9 H 0 1 N N N -16.245 -8.452 -43.832 -6.674 3.221 -0.025 H9 A0Y 36 A0Y H10 H10 H 0 1 N N N -19.713 -8.499 -42.819 -4.284 2.438 1.883 H10 A0Y 37 # 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 A0Y O6 P1 DOUB N N 1 A0Y O5 P1 SING N N 2 A0Y P1 O9 SING N N 3 A0Y P1 O3 SING N N 4 A0Y F21 C20 SING N N 5 A0Y F23 C20 SING N N 6 A0Y O3 B1 SING N N 7 A0Y F22 C20 SING N N 8 A0Y O8 S6 DOUB N N 9 A0Y C20 C10 SING N N 10 A0Y N5 S6 SING N N 11 A0Y N5 C4 SING N N 12 A0Y B1 O2 SING N N 13 A0Y B1 C4 SING N N 14 A0Y S6 C9 SING N N 15 A0Y S6 O7 DOUB N N 16 A0Y C10 C9 DOUB Y N 17 A0Y C10 C11 SING Y N 18 A0Y C9 C14 SING Y N 19 A0Y C11 C12 DOUB Y N 20 A0Y C14 C13 DOUB Y N 21 A0Y C12 C13 SING Y N 22 A0Y C12 C15 SING N N 23 A0Y N16 C15 SING Y N 24 A0Y N16 N17 SING Y N 25 A0Y C15 N19 DOUB Y N 26 A0Y N17 N18 DOUB Y N 27 A0Y N19 N18 SING Y N 28 A0Y C4 H1 SING N N 29 A0Y C4 H2 SING N N 30 A0Y O2 H3 SING N N 31 A0Y N5 H4 SING N N 32 A0Y C11 H5 SING N N 33 A0Y C13 H6 SING N N 34 A0Y C14 H7 SING N N 35 A0Y N16 H8 SING N N 36 A0Y O5 H9 SING N N 37 A0Y O9 H10 SING N N 38 # 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 A0Y InChI InChI 1.03 "InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)" A0Y InChIKey InChI 1.03 XBAWENGVMJDDFO-UHFFFAOYSA-N A0Y SMILES_CANONICAL CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O" A0Y SMILES CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O" A0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)OP(=O)(O)O" A0Y SMILES "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)OP(=O)(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 A0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic 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 A0Y "Create component" 2017-07-05 RCSB A0Y "Initial release" 2017-12-06 RCSB #