data_A1H8R
# 
_chem_comp.id                                    A1H8R 
_chem_comp.name                                  "[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 B N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2024-04-18 
_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                        162.981 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8R 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9F0V 
_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 
A1H8R C12 C1  C 0  1 Y N N N N N 14.210 9.775  22.102 ? ? ? C12 A1H8R 1  
A1H8R C11 C2  C 0  1 Y N N N N N 13.122 9.171  22.717 ? ? ? C11 A1H8R 2  
A1H8R C9  C3  C 0  1 Y N N N N N 14.527 7.684  23.935 ? ? ? C9  A1H8R 3  
A1H8R C8  C4  C 0  1 Y N N N N N 15.630 8.252  23.356 ? ? ? C8  A1H8R 4  
A1H8R C4  C5  C 0  1 N N S N N N 16.551 10.029 21.715 ? ? ? C4  A1H8R 5  
A1H8R B2  B1  B -1 1 N N N N N N 14.362 10.891 20.987 ? ? ? B2  A1H8R 6  
A1H8R C10 C6  C 0  1 Y N N N N N 13.272 8.146  23.606 ? ? ? C10 A1H8R 7  
A1H8R C5  C7  C 0  1 N N N N N N 17.582 9.137  21.005 ? ? ? C5  A1H8R 8  
A1H8R C7  C8  C 0  1 Y N N N N N 15.469 9.299  22.450 ? ? ? C7  A1H8R 9  
A1H8R N6  N1  N 0  1 N N N N N N 17.391 7.974  20.102 ? ? ? N6  A1H8R 10 
A1H8R O1  O1  O 0  1 N N N N N N 13.809 10.430 19.694 ? ? ? O1  A1H8R 11 
A1H8R O3  O2  O 0  1 N N N N N N 15.884 10.943 20.843 ? ? ? O3  A1H8R 12 
A1H8R H11 H1  H 0  1 N N N N N N 12.127 9.522  22.485 ? ? ? H11 A1H8R 13 
A1H8R H9  H2  H 0  1 N N N N N N 14.640 6.879  24.645 ? ? ? H9  A1H8R 14 
A1H8R H8  H3  H 0  1 N N N N N N 16.618 7.891  23.600 ? ? ? H8  A1H8R 15 
A1H8R H4  H4  H 0  1 N N N N N N 17.106 10.618 22.460 ? ? ? H4  A1H8R 16 
A1H8R H10 H5  H 0  1 N N N N N N 12.400 7.694  24.055 ? ? ? H10 A1H8R 17 
A1H8R H5A H6  H 0  1 N N N N N N 18.178 9.843  20.407 ? ? ? H5A A1H8R 18 
A1H8R H5B H7  H 0  1 N N N N N N 18.199 8.739  21.824 ? ? ? H5B A1H8R 19 
A1H8R H6B H8  H 0  1 N N N N N N 18.283 7.624  19.816 ? ? ? H6B A1H8R 20 
A1H8R H6C H9  H 0  1 N N N N N N 16.890 7.256  20.585 ? ? ? H6C A1H8R 21 
A1H8R H1  H11 H 0  1 N N N N N N 14.519 10.275 19.082 ? ? ? H1  A1H8R 22 
# 
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 
A1H8R O1  B2  SING N N 1  
A1H8R B2  O3  SING N N 2  
A1H8R O3  C4  SING N N 3  
A1H8R C4  C5  SING N N 4  
A1H8R C5  N6  SING N N 5  
A1H8R C4  C7  SING N N 6  
A1H8R C7  C8  DOUB Y N 7  
A1H8R C8  C9  SING Y N 8  
A1H8R C9  C10 DOUB Y N 9  
A1H8R C10 C11 SING Y N 10 
A1H8R C11 C12 DOUB Y N 11 
A1H8R C12 B2  SING N N 12 
A1H8R C12 C7  SING Y N 13 
A1H8R C11 H11 SING N N 14 
A1H8R C9  H9  SING N N 15 
A1H8R C8  H8  SING N N 16 
A1H8R C4  H4  SING N N 17 
A1H8R C10 H10 SING N N 18 
A1H8R C5  H5A SING N N 19 
A1H8R C5  H5B SING N N 20 
A1H8R N6  H6B SING N N 21 
A1H8R N6  H6C SING N N 22 
A1H8R O1  H1  SING N N 23 
# 
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 
A1H8R InChI            InChI                1.06  "InChI=1S/C8H11BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H,5,10H2/q-1/t8-,9-/m1/s1" 
A1H8R InChIKey         InChI                1.06  WISNUDPFMDYYOI-RKDXNWHRSA-N                                                               
A1H8R SMILES_CANONICAL CACTVS               3.385 "NC[C@H]1O[B-](O)c2ccccc12"                                                               
A1H8R SMILES           CACTVS               3.385 "NC[CH]1O[B-](O)c2ccccc12"                                                                
A1H8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2[C@H](O1)CN)O"                                                             
A1H8R SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2C(O1)CN)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H8R 
_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~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H8R 
_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               B2 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8R "Create component" 2024-04-18 PDBE 
A1H8R "Modify PCM"       2024-09-27 PDBE 
A1H8R "Modify charge"    2025-07-23 PDBE 
A1H8R "Initial release"  2025-08-06 RCSB 
# 
