data_P1K # _chem_comp.id P1K _chem_comp.name "phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 B F3 N4 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 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 382.019 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1K _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 6TZI _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 P1K F18 F1 F 0 1 N N N 66.709 -6.625 36.569 6.460 -0.164 -0.120 F18 P1K 1 P1K C13 C1 C 0 1 N N N 66.826 -7.253 37.743 5.759 0.929 -0.639 C13 P1K 2 P1K F16 F2 F 0 1 N N N 67.980 -7.923 37.692 5.859 2.010 0.244 F16 P1K 3 P1K F17 F3 F 0 1 N N N 65.792 -8.088 37.792 6.303 1.287 -1.877 F17 P1K 4 P1K C12 C2 C 0 1 N N N 66.796 -6.235 38.934 4.287 0.553 -0.819 C12 P1K 5 P1K S11 S1 S 0 1 N N N 66.902 -6.679 40.578 3.581 0.089 0.786 S11 P1K 6 P1K O14 O1 O 0 1 N N N 67.809 -5.801 41.286 4.144 -1.132 1.245 O14 P1K 7 P1K O15 O2 O 0 1 N N N 65.661 -6.600 41.281 3.494 1.222 1.639 O15 P1K 8 P1K N10 N1 N 0 1 N N N 67.484 -8.167 40.759 2.004 -0.290 0.450 N10 P1K 9 P1K C9 C3 C 0 1 N N N 66.558 -8.962 41.575 1.693 -1.442 -0.400 C9 P1K 10 P1K C7 C4 C 0 1 Y N N 65.874 -9.869 40.587 0.234 -1.793 -0.255 C7 P1K 11 P1K N6 N2 N 0 1 Y N N 66.503 -10.579 39.614 -0.313 -2.567 0.688 N6 P1K 12 P1K N5 N3 N 0 1 Y N N 65.535 -11.296 38.882 -1.582 -2.635 0.486 N5 P1K 13 P1K C8 C5 C 0 1 Y N N 64.493 -10.084 40.507 -0.780 -1.381 -1.051 C8 P1K 14 P1K N4 N4 N 0 1 Y N N 64.324 -10.934 39.497 -1.905 -1.941 -0.549 N4 P1K 15 P1K C1 C6 C 0 1 N N N 63.146 -11.560 38.913 -3.258 -1.780 -1.086 C1 P1K 16 P1K B1 B1 B 0 1 N N N 61.852 -11.291 39.811 -3.941 -0.534 -0.419 B1 P1K 17 P1K O2 O3 O 0 1 N N N 62.038 -12.000 41.046 -5.266 -0.172 -0.781 O2 P1K 18 P1K O3 O4 O 0 1 N N N 61.615 -9.794 39.958 -3.235 0.231 0.546 O3 P1K 19 P1K P1 P1 P 0 1 N N N 61.339 -11.840 42.499 -5.824 1.126 -0.009 P1 P1K 20 P1K O4 O5 O 0 1 N N N 60.247 -12.889 42.621 -4.957 2.288 -0.308 O4 P1K 21 P1K O5 O6 O 0 1 N N N 60.833 -10.426 42.730 -7.326 1.437 -0.499 O5 P1K 22 P1K O6 O7 O 0 1 N N N 62.343 -12.191 43.586 -5.823 0.850 1.577 O6 P1K 23 P1K H1 H1 H 0 1 N N N 67.635 -5.546 38.757 3.740 1.405 -1.224 H1 P1K 24 P1K H2 H2 H 0 1 N N N 65.846 -5.689 38.834 4.208 -0.289 -1.507 H2 P1K 25 P1K H3 H3 H 0 1 N N N 67.588 -8.595 39.861 1.287 0.251 0.816 H3 P1K 26 P1K H4 H4 H 0 1 N N N 65.827 -8.313 42.078 1.906 -1.194 -1.439 H4 P1K 27 P1K H5 H5 H 0 1 N N N 67.107 -9.548 42.327 2.303 -2.293 -0.096 H5 P1K 28 P1K H6 H6 H 0 1 N N N 63.726 -9.651 41.133 -0.707 -0.737 -1.915 H6 P1K 29 P1K H7 H7 H 0 1 N N N 62.979 -11.146 37.908 -3.205 -1.632 -2.165 H7 P1K 30 P1K H8 H8 H 0 1 N N N 63.314 -12.645 38.839 -3.843 -2.674 -0.871 H8 P1K 31 P1K H9 H9 H 0 1 N N N 60.844 -9.646 40.493 -3.737 0.978 0.900 H9 P1K 32 P1K H10 H10 H 0 1 N N N 59.901 -10.449 42.914 -7.726 2.208 -0.075 H10 P1K 33 P1K H11 H11 H 0 1 N N N 62.044 -12.959 44.058 -6.372 0.101 1.846 H11 P1K 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 P1K F18 C13 SING N N 1 P1K F16 C13 SING N N 2 P1K C13 F17 SING N N 3 P1K C13 C12 SING N N 4 P1K N5 N4 SING Y N 5 P1K N5 N6 DOUB Y N 6 P1K C1 N4 SING N N 7 P1K C1 B1 SING N N 8 P1K C12 S11 SING N N 9 P1K N4 C8 SING Y N 10 P1K N6 C7 SING Y N 11 P1K B1 O3 SING N N 12 P1K B1 O2 SING N N 13 P1K C8 C7 DOUB Y N 14 P1K S11 N10 SING N N 15 P1K S11 O15 DOUB N N 16 P1K S11 O14 DOUB N N 17 P1K C7 C9 SING N N 18 P1K N10 C9 SING N N 19 P1K O2 P1 SING N N 20 P1K P1 O4 DOUB N N 21 P1K P1 O5 SING N N 22 P1K P1 O6 SING N N 23 P1K C12 H1 SING N N 24 P1K C12 H2 SING N N 25 P1K N10 H3 SING N N 26 P1K C9 H4 SING N N 27 P1K C9 H5 SING N N 28 P1K C8 H6 SING N N 29 P1K C1 H7 SING N N 30 P1K C1 H8 SING N N 31 P1K O3 H9 SING N N 32 P1K O5 H10 SING N N 33 P1K O6 H11 SING N N 34 # # 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 P1K InChI InChI 1.03 "InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18)" P1K InChIKey InChI 1.03 VRNTWRQJSAWSEY-UHFFFAOYSA-N P1K SMILES_CANONICAL CACTVS 3.385 "OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O" P1K SMILES CACTVS 3.385 "OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O" P1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)CNS(=O)(=O)CC(F)(F)F)(O)OP(=O)(O)O" P1K SMILES "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)CNS(=O)(=O)CC(F)(F)F)(O)OP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id P1K _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 "phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]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 P1K "Create component" 2019-08-16 RCSB P1K "Initial release" 2020-06-24 RCSB ##