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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 
ERF "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ERF 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
