data_PKY # _chem_comp.id PKY _chem_comp.name "[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 B N4 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-16 _chem_comp.pdbx_modified_date 2020-06-19 _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 326.010 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PKY _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 6TZG _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 PKY O7 O1 O 0 1 N N N 22.538 -5.839 -33.111 -5.924 1.674 -1.221 O7 PKY 1 PKY C2 C1 C 0 1 N N N 22.484 -5.034 -34.032 -6.069 0.501 -0.936 C2 PKY 2 PKY N8 N1 N 0 1 N N N 22.359 -3.655 -33.698 -7.243 -0.112 -1.184 N8 PKY 3 PKY C12 C2 C 0 1 Y N N 22.506 -5.539 -35.465 -4.955 -0.254 -0.323 C12 PKY 4 PKY C11 C3 C 0 1 Y N N 23.105 -6.773 -35.772 -3.739 0.379 -0.066 C11 PKY 5 PKY C13 C4 C 0 1 Y N N 21.887 -4.834 -36.501 -5.119 -1.600 0.006 C13 PKY 6 PKY C14 C5 C 0 1 Y N N 21.889 -5.325 -37.816 -4.079 -2.305 0.578 C14 PKY 7 PKY C15 C6 C 0 1 Y N N 22.496 -6.541 -38.129 -2.872 -1.684 0.830 C15 PKY 8 PKY C10 C7 C 0 1 Y N N 23.105 -7.271 -37.097 -2.697 -0.338 0.511 C10 PKY 9 PKY C8 C8 C 0 1 Y N N 23.759 -8.586 -37.383 -1.398 0.328 0.783 C8 PKY 10 PKY N7 N2 N 0 1 Y N N 24.062 -9.477 -36.401 -1.109 1.631 0.620 N7 PKY 11 PKY N6 N3 N 0 1 Y N N 24.664 -10.592 -36.996 0.116 1.829 0.959 N6 PKY 12 PKY C9 C9 C 0 1 Y N N 24.142 -9.120 -38.624 -0.259 -0.259 1.254 C9 PKY 13 PKY N5 N4 N 0 1 Y N N 24.688 -10.316 -38.357 0.661 0.728 1.340 N5 PKY 14 PKY C1 C10 C 0 1 N N N 25.274 -11.400 -39.131 2.043 0.572 1.800 C1 PKY 15 PKY B1 B1 B 0 1 N N N 26.802 -11.088 -39.511 2.967 0.236 0.576 B1 PKY 16 PKY O2 O2 O 0 1 N N N 27.073 -9.567 -39.459 2.410 0.131 -0.726 O2 PKY 17 PKY O4 O3 O 0 1 N N N 27.044 -11.724 -40.783 4.360 0.038 0.770 O4 PKY 18 PKY P1 P1 P 0 1 N N N 26.606 -11.169 -42.217 5.169 -0.298 -0.581 P1 PKY 19 PKY O6 O4 O 0 1 N N N 27.730 -10.433 -42.920 6.728 -0.501 -0.236 O6 PKY 20 PKY O3 O5 O 0 1 N N N 26.238 -12.381 -43.049 4.631 -1.539 -1.182 O3 PKY 21 PKY O5 O6 O 0 1 N N N 25.419 -10.235 -42.070 5.003 0.919 -1.622 O5 PKY 22 PKY H1 H1 H 0 1 N N N 22.318 -3.375 -32.739 -7.972 0.382 -1.589 H1 PKY 23 PKY H2 H2 H 0 1 N N N 22.312 -2.967 -34.423 -7.358 -1.048 -0.956 H2 PKY 24 PKY H3 H3 H 0 1 N N N 23.571 -7.349 -34.986 -3.608 1.422 -0.314 H3 PKY 25 PKY H4 H4 H 0 1 N N N 21.399 -3.895 -36.286 -6.061 -2.092 -0.189 H4 PKY 26 PKY H5 H5 H 0 1 N N N 21.413 -4.752 -38.598 -4.211 -3.347 0.831 H5 PKY 27 PKY H6 H6 H 0 1 N N N 22.497 -6.912 -39.143 -2.063 -2.240 1.279 H6 PKY 28 PKY H7 H7 H 0 1 N N N 24.022 -8.662 -39.595 -0.119 -1.301 1.500 H7 PKY 29 PKY H8 H8 H 0 1 N N N 24.695 -11.533 -40.057 2.379 1.498 2.265 H8 PKY 30 PKY H9 H9 H 0 1 N N N 25.234 -12.326 -38.538 2.095 -0.239 2.527 H9 PKY 31 PKY H10 H10 H 0 1 N N N 26.886 -9.241 -38.586 3.056 -0.079 -1.415 H10 PKY 32 PKY H11 H11 H 0 1 N N N 27.955 -10.890 -43.722 7.277 -0.707 -1.005 H11 PKY 33 PKY H12 H12 H 0 1 N N N 24.672 -10.596 -42.532 5.335 1.765 -1.293 H12 PKY 34 # # 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 PKY O3 P1 DOUB N N 1 PKY O6 P1 SING N N 2 PKY P1 O5 SING N N 3 PKY P1 O4 SING N N 4 PKY O4 B1 SING N N 5 PKY B1 O2 SING N N 6 PKY B1 C1 SING N N 7 PKY C1 N5 SING N N 8 PKY C9 N5 SING Y N 9 PKY C9 C8 DOUB Y N 10 PKY N5 N6 SING Y N 11 PKY C15 C14 DOUB Y N 12 PKY C15 C10 SING Y N 13 PKY C14 C13 SING Y N 14 PKY C8 C10 SING N N 15 PKY C8 N7 SING Y N 16 PKY C10 C11 DOUB Y N 17 PKY N6 N7 DOUB Y N 18 PKY C13 C12 DOUB Y N 19 PKY C11 C12 SING Y N 20 PKY C12 C2 SING N N 21 PKY C2 N8 SING N N 22 PKY C2 O7 DOUB N N 23 PKY N8 H1 SING N N 24 PKY N8 H2 SING N N 25 PKY C11 H3 SING N N 26 PKY C13 H4 SING N N 27 PKY C14 H5 SING N N 28 PKY C15 H6 SING N N 29 PKY C9 H7 SING N N 30 PKY C1 H8 SING N N 31 PKY C1 H9 SING N N 32 PKY O2 H10 SING N N 33 PKY O6 H11 SING N N 34 PKY O5 H12 SING N N 35 # # 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 PKY InChI InChI 1.03 "InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20)" PKY InChIKey InChI 1.03 FKHVACRDBKDASW-UHFFFAOYSA-N PKY SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2" PKY SMILES CACTVS 3.385 "NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2" PKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2cccc(c2)C(=O)N)(O)OP(=O)(O)O" PKY SMILES "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2cccc(c2)C(=O)N)(O)OP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id PKY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-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 PKY "Create component" 2019-08-16 RCSB PKY "Initial release" 2020-06-24 RCSB ##