data_ERF # _chem_comp.id ERF _chem_comp.name "phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 B N3 O5 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 289.013 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERF _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 6TZH _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 ERF O4 O1 O 0 1 N N N -16.086 -13.740 -42.078 -5.830 0.646 -0.454 O4 ERF 1 ERF P1 P1 P 0 1 N N N -16.796 -12.422 -42.290 -4.329 0.566 0.124 P1 ERF 2 ERF O2 O2 O 0 1 N N N -16.012 -11.596 -43.273 -3.759 1.930 0.208 O2 ERF 3 ERF O3 O3 O 0 1 N N N -18.227 -12.535 -42.818 -4.353 -0.097 1.591 O3 ERF 4 ERF O10 O4 O 0 1 N N N -16.825 -11.572 -40.937 -3.423 -0.334 -0.857 O10 ERF 5 ERF B7 B1 B 0 1 N N N -17.064 -11.919 -39.605 -2.074 -0.469 -0.435 B7 ERF 6 ERF O8 O5 O 0 1 N N N -16.980 -10.502 -39.032 -1.636 0.164 0.758 O8 ERF 7 ERF C6 C1 C 0 1 N N N -18.491 -12.642 -39.527 -1.066 -1.318 -1.289 C6 ERF 8 ERF N1 N1 N 0 1 Y N N -19.573 -11.672 -39.413 0.251 -1.302 -0.647 N1 ERF 9 ERF C2 C2 C 0 1 Y N N -20.030 -10.677 -40.185 1.229 -0.394 -0.872 C2 ERF 10 ERF C3 C3 C 0 1 Y N N -21.085 -10.162 -39.429 2.272 -0.757 -0.070 C3 ERF 11 ERF N3 N2 N 0 1 Y N N -21.280 -10.789 -38.244 1.871 -1.857 0.591 N3 ERF 12 ERF N2 N3 N 0 1 Y N N -20.300 -11.788 -38.213 0.671 -2.146 0.228 N2 ERF 13 ERF C7 C4 C 0 1 Y N N -21.937 -8.990 -39.844 3.586 -0.075 0.049 C7 ERF 14 ERF C8 C5 C 0 1 Y N N -21.596 -8.176 -40.928 3.898 1.028 -0.653 C8 ERF 15 ERF S1 S1 S 0 1 Y N N -22.826 -6.948 -41.051 5.530 1.542 -0.246 S1 ERF 16 ERF C10 C6 C 0 1 Y N N -23.728 -7.534 -39.685 5.709 0.204 0.880 C10 ERF 17 ERF C11 C7 C 0 1 Y N N -23.111 -8.655 -39.124 4.593 -0.523 0.900 C11 ERF 18 ERF H1 H1 H 0 1 N N N -15.299 -13.765 -42.609 -6.432 1.174 0.087 H1 ERF 19 ERF H2 H2 H 0 1 N N N -18.300 -12.064 -43.640 -4.715 -0.993 1.611 H2 ERF 20 ERF H3 H3 H 0 1 N N N -17.123 -10.531 -38.093 -0.703 0.016 0.962 H3 ERF 21 ERF H4 H4 H 0 1 N N N -18.640 -13.239 -40.439 -1.424 -2.345 -1.358 H4 ERF 22 ERF H5 H5 H 0 1 N N N -18.509 -13.304 -38.648 -0.988 -0.892 -2.289 H5 ERF 23 ERF H6 H6 H 0 1 N N N -19.672 -10.354 -41.151 1.193 0.447 -1.548 H6 ERF 24 ERF H7 H7 H 0 1 N N N -20.733 -8.287 -41.568 3.247 1.523 -1.358 H7 ERF 25 ERF H8 H8 H 0 1 N N N -24.642 -7.091 -39.319 6.590 0.003 1.470 H8 ERF 26 ERF H9 H9 H 0 1 N N N -23.478 -9.192 -38.262 4.480 -1.396 1.526 H9 ERF 27 # # 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 ERF O2 P1 DOUB N N 1 ERF O3 P1 SING N N 2 ERF P1 O4 SING N N 3 ERF P1 O10 SING N N 4 ERF S1 C8 SING Y N 5 ERF S1 C10 SING Y N 6 ERF O10 B7 SING N N 7 ERF C8 C7 DOUB Y N 8 ERF C2 C3 DOUB Y N 9 ERF C2 N1 SING Y N 10 ERF C7 C3 SING N N 11 ERF C7 C11 SING Y N 12 ERF C10 C11 DOUB Y N 13 ERF B7 C6 SING N N 14 ERF B7 O8 SING N N 15 ERF C6 N1 SING N N 16 ERF C3 N3 SING Y N 17 ERF N1 N2 SING Y N 18 ERF N3 N2 DOUB Y N 19 ERF O4 H1 SING N N 20 ERF O3 H2 SING N N 21 ERF O8 H3 SING N N 22 ERF C6 H4 SING N N 23 ERF C6 H5 SING N N 24 ERF C2 H6 SING N N 25 ERF C8 H7 SING N N 26 ERF C10 H8 SING N N 27 ERF C11 H9 SING N N 28 # # 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 ERF InChI InChI 1.03 "InChI=1S/C7H9BN3O5PS/c12-8(16-17(13,14)15)5-11-3-7(9-10-11)6-1-2-18-4-6/h1-4,12H,5H2,(H2,13,14,15)" ERF InChIKey InChI 1.03 CSAHOMHDQOWLFN-UHFFFAOYSA-N ERF SMILES_CANONICAL CACTVS 3.385 "OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O" ERF SMILES CACTVS 3.385 "OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O" ERF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2ccsc2)(O)OP(=O)(O)O" ERF SMILES "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2ccsc2)(O)OP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id ERF _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-thiophen-3-yl-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 ERF "Create component" 2019-08-16 RCSB ERF "Initial release" 2020-06-24 RCSB ##