data_UFH
# 
_chem_comp.id                                    UFH 
_chem_comp.name                                  2-bromanyl-4-imidazol-1-yl-benzaldehyde 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-02-12 
_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                        251.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UFH 
_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        7NIG 
_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_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 
UFH C02 C1  C  0 1 N N N N N N -21.103 -20.848 -4.402 2.507  1.946  0.001  C02 UFH 1  
UFH C03 C2  C  0 1 Y N N N N N -21.980 -21.103 -3.182 1.129  1.439  0.001  C03 UFH 2  
UFH C04 C3  C  0 1 Y N N N N N -23.208 -21.742 -3.298 0.051  2.332  -0.003 C04 UFH 3  
UFH C05 C4  C  0 1 Y N N N N N -23.972 -21.964 -2.169 -1.238 1.852  -0.003 C05 UFH 4  
UFH C06 C5  C  0 1 Y N N N N N -23.506 -21.533 -0.927 -1.473 0.481  0.001  C06 UFH 5  
UFH C08 C6  C  0 1 Y N N N N N -23.808 -22.228 1.435  -3.921 0.746  -0.002 C08 UFH 6  
UFH C10 C7  C  0 1 Y N N N N N -25.908 -21.842 1.704  -4.517 -1.330 -0.001 C10 UFH 7  
UFH C11 C8  C  0 1 Y N N N N N -25.564 -21.508 0.427  -3.171 -1.317 0.005  C11 UFH 8  
UFH C12 C9  C  0 1 Y N N N N N -22.276 -20.901 -0.817 -0.407 -0.412 0.005  C12 UFH 9  
UFH C13 C10 C  0 1 Y N N N N N -21.517 -20.683 -1.953 0.888  0.058  -0.000 C13 UFH 10 
UFH N07 N1  N  0 1 Y N N N N N -24.286 -21.749 0.280  -2.785 -0.001 0.002  N07 UFH 11 
UFH N09 N2  N  0 1 Y N N N N N -24.823 -22.284 2.313  -4.948 -0.059 -0.001 N09 UFH 12 
UFH BR1 BR1 BR 0 0 N N N N N N -19.787 -19.801 -1.868 2.337  -1.157 -0.002 BR1 UFH 13 
UFH H1  H1  H  0 1 N N N N N N -20.247 -20.190 -4.425 2.691  3.010  0.002  H1  UFH 14 
UFH H4  H4  H  0 1 N N N N N N -23.563 -22.063 -4.266 0.232  3.397  -0.005 H4  UFH 15 
UFH H5  H5  H  0 1 N N N N N N -24.924 -22.468 -2.247 -2.070 2.541  -0.006 H5  UFH 16 
UFH H6  H6  H  0 1 N N N N N N -22.786 -22.518 1.627  -3.966 1.825  -0.002 H6  UFH 17 
UFH H7  H7  H  0 1 N N N N N N -26.893 -21.760 2.140  -5.142 -2.210 -0.000 H7  UFH 18 
UFH H8  H8  H  0 1 N N N N N N -26.228 -21.115 -0.328 -2.519 -2.179 0.008  H8  UFH 19 
UFH H9  H9  H  0 1 N N N N N N -21.913 -20.581 0.149  -0.595 -1.476 0.009  H9  UFH 20 
UFH O1  O1  O  0 1 N Y N N N N -21.584 -21.611 -5.510 3.439  1.170  0.005  O1  UFH 21 
# 
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 
UFH C02 C03 SING N N 1  
UFH C04 C03 DOUB Y N 2  
UFH C04 C05 SING Y N 3  
UFH C03 C13 SING Y N 4  
UFH C05 C06 DOUB Y N 5  
UFH C13 BR1 SING N N 6  
UFH C13 C12 DOUB Y N 7  
UFH C06 C12 SING Y N 8  
UFH C06 N07 SING N N 9  
UFH N07 C11 SING Y N 10 
UFH N07 C08 SING Y N 11 
UFH C11 C10 DOUB Y N 12 
UFH C08 N09 DOUB Y N 13 
UFH C10 N09 SING Y N 14 
UFH C02 H1  SING N N 15 
UFH C04 H4  SING N N 16 
UFH C05 H5  SING N N 17 
UFH C08 H6  SING N N 18 
UFH C10 H7  SING N N 19 
UFH C11 H8  SING N N 20 
UFH C12 H9  SING N N 21 
UFH C02 O1  DOUB N N 22 
# 
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 
UFH InChI            InChI                1.03  "InChI=1S/C10H7BrN2O/c11-10-5-9(2-1-8(10)6-14)13-4-3-12-7-13/h1-7H" 
UFH InChIKey         InChI                1.03  KDYPLUPJLQBYJO-UHFFFAOYSA-N                                         
UFH SMILES_CANONICAL CACTVS               3.385 "Brc1cc(ccc1C=O)n2ccnc2"                                            
UFH SMILES           CACTVS               3.385 "Brc1cc(ccc1C=O)n2ccnc2"                                            
UFH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1n2ccnc2)Br)C=O"                                          
UFH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1n2ccnc2)Br)C=O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           UFH 
_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        2-bromanyl-4-imidazol-1-yl-benzaldehyde 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UFH "Create component"         2021-02-12 PDBE 
UFH "Modify leaving atom flag" 2021-02-12 PDBE 
UFH "Initial release"          2021-06-16 RCSB 
UFH "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UFH 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
