data_A1II0
# 
_chem_comp.id                                    A1II0 
_chem_comp.name                                  "3-fluoranyl-7-oxidanyl-8-oxa-7$l^{4}-borabicyclo[4.3.0]nona-1(9),2,4,6-tetraene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 B F O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-26 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        150.923 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1II0 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1II0 B01 B1 B 0 1 Y N N N N N ? ? ? -2.047 -0.283 0.002  B01 A1II0 1  
A1II0 C02 C1 C 0 1 Y N N N N N ? ? ? -0.640 -0.443 0.000  C02 A1II0 2  
A1II0 C03 C2 C 0 1 Y N N N N N ? ? ? -0.083 0.928  -0.001 C03 A1II0 3  
A1II0 C04 C3 C 0 1 Y N N N N N ? ? ? -1.131 1.790  0.000  C04 A1II0 4  
A1II0 C06 C4 C 0 1 Y N N N N N ? ? ? 1.371  1.075  0.002  C06 A1II0 5  
A1II0 C07 C5 C 0 1 Y N N N N N ? ? ? 2.143  -0.041 -0.000 C07 A1II0 6  
A1II0 C08 C6 C 0 1 Y N N N N N ? ? ? 1.585  -1.327 -0.006 C08 A1II0 7  
A1II0 C09 C7 C 0 1 Y N N N N N ? ? ? 0.248  -1.538 -0.000 C09 A1II0 8  
A1II0 F10 F1 F 0 1 N N N N N N ? ? ? 3.488  0.091  0.002  F10 A1II0 9  
A1II0 O05 O1 O 0 1 Y N N N N N ? ? ? -2.295 1.118  -0.004 O05 A1II0 10 
A1II0 O11 O2 O 0 1 N N N N N N ? ? ? -3.020 -1.317 0.003  O11 A1II0 11 
A1II0 H1  H1 H 0 1 N N N N N N ? ? ? -1.043 2.866  0.000  H1  A1II0 12 
A1II0 H2  H2 H 0 1 N N N N N N ? ? ? 1.824  2.056  0.007  H2  A1II0 13 
A1II0 H3  H3 H 0 1 N N N N N N ? ? ? 2.247  -2.180 -0.008 H3  A1II0 14 
A1II0 H4  H4 H 0 1 N N N N N N ? ? ? -0.139 -2.546 0.001  H4  A1II0 15 
A1II0 H5  H5 H 0 1 N N N N N N ? ? ? -3.933 -0.999 0.004  H5  A1II0 16 
# 
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 
A1II0 F10 C07 SING N N 1  
A1II0 C06 C07 DOUB Y N 2  
A1II0 C06 C03 SING Y N 3  
A1II0 C07 C08 SING Y N 4  
A1II0 C03 C04 DOUB Y N 5  
A1II0 C03 C02 SING Y N 6  
A1II0 C04 O05 SING Y N 7  
A1II0 C08 C09 DOUB Y N 8  
A1II0 O05 B01 SING Y N 9  
A1II0 C02 C09 SING Y N 10 
A1II0 C02 B01 DOUB Y N 11 
A1II0 B01 O11 SING N N 12 
A1II0 C04 H1  SING N N 13 
A1II0 C06 H2  SING N N 14 
A1II0 C08 H3  SING N N 15 
A1II0 C09 H4  SING N N 16 
A1II0 O11 H5  SING N N 17 
# 
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 
A1II0 InChI            InChI                1.06  "InChI=1S/C7H5BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-4,10H" 
A1II0 InChIKey         InChI                1.06  KANFGNKXXLVVNP-UHFFFAOYSA-N                               
A1II0 SMILES_CANONICAL CACTVS               3.385 "O[b]1occ2cc(F)ccc12"                                     
A1II0 SMILES           CACTVS               3.385 "O[b]1occ2cc(F)ccc12"                                     
A1II0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(=C2C=CC(=CC2=CO1)F)O"                                 
A1II0 SMILES           "OpenEye OEToolkits" 2.0.7 "B1(=C2C=CC(=CC2=CO1)F)O"                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1II0 
_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        "3-fluoranyl-7-oxidanyl-8-oxa-7$l^{4}-borabicyclo[4.3.0]nona-1(9),2,4,6-tetraene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1II0 "Create component"   2024-07-26 PDBE 
A1II0 "Modify PCM"         2024-09-27 PDBE 
A1II0 "Modify coordinates" 2025-07-28 RCSB 
A1II0 "Initial release"    2025-08-06 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1II0 SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" B01 OG  ? ? 
2 A1II0 HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" O11 NE2 ? ? 
# 
