data_A1IGH
# 
_chem_comp.id                                    A1IGH 
_chem_comp.name                                  "2-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Br N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-28 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        423.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGH 
_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        9FVN 
_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 
A1IGH N1  N1  N  0 1 Y N N N N N -24.002 -22.444 0.615  0.970  1.575  -0.254 N1  A1IGH 1  
A1IGH C4  C1  C  0 1 Y N N N N N -23.752 -22.538 -1.792 0.816  -0.219 -1.865 C4  A1IGH 2  
A1IGH C5  C2  C  0 1 Y N N N N N -23.335 -22.006 -0.580 1.258  0.259  -0.639 C5  A1IGH 3  
A1IGH C6  C3  C  0 1 Y N N N N N -25.278 -22.198 1.071  -0.266 2.081  0.055  C6  A1IGH 4  
A1IGH C7  C4  C  0 1 Y N N N N N -26.170 -21.233 0.441  -1.529 1.314  0.031  C7  A1IGH 5  
A1IGH C8  C5  C  0 1 Y N N N N N -27.544 -21.445 0.558  -1.501 -0.082 0.063  C8  A1IGH 6  
A1IGH C10 C6  C  0 1 Y N N N N N -27.962 -19.442 -0.661 -3.897 -0.124 -0.014 C10 A1IGH 7  
A1IGH C13 C7  C  0 1 Y N N N N N -26.581 -19.217 -0.785 -3.929 1.265  -0.034 C13 A1IGH 8  
A1IGH C1  C8  C  0 1 N N N N N N -21.185 -21.217 -4.179 2.112  -3.764 -1.803 C1  A1IGH 9  
A1IGH C11 C9  C  0 1 N N N N N N -28.518 -17.384 -1.763 -6.272 -0.078 -0.092 C11 A1IGH 10 
A1IGH C12 C10 C  0 1 N N N N N N -29.761 -16.655 -2.176 -7.464 -1.036 -0.110 C12 A1IGH 11 
A1IGH C2  C11 C  0 1 Y N N N N N -21.925 -21.486 -2.930 1.817  -2.343 -1.396 C2  A1IGH 12 
A1IGH C3  C12 C  0 1 Y N N N N N -23.068 -22.268 -2.952 1.097  -1.519 -2.240 C3  A1IGH 13 
A1IGH C9  C13 C  0 1 Y N N N N N -28.440 -20.577 -0.032 -2.681 -0.793 0.041  C9  A1IGH 14 
A1IGH N2  N2  N  0 1 Y N N N N N -25.596 -22.890 2.143  -0.159 3.348  0.376  N2  A1IGH 15 
A1IGH O2  O1  O  0 1 N N N N N N -28.926 -18.633 -1.195 -5.058 -0.829 -0.036 O2  A1IGH 16 
A1IGH O3  O2  O  0 1 N N N N N N -30.672 -16.504 -1.114 -7.519 -1.751 1.127  O3  A1IGH 17 
A1IGH C14 C14 C  0 1 Y N N N N N -25.694 -20.125 -0.260 -2.754 1.983  -0.018 C14 A1IGH 18 
A1IGH C15 C15 C  0 1 Y N N N N N -24.459 -23.641 2.427  1.139  3.731  0.294  C15 A1IGH 19 
A1IGH C16 C16 C  0 1 Y N N N N N -24.221 -24.557 3.454  1.798  4.943  0.523  C16 A1IGH 20 
A1IGH C17 C17 C  0 1 Y N N N N N -23.004 -25.199 3.473  3.161  5.023  0.351  C17 A1IGH 21 
A1IGH C18 C18 C  0 1 Y N N N N N -22.015 -24.918 2.528  3.888  3.910  -0.048 C18 A1IGH 22 
A1IGH C19 C19 C  0 1 Y N N N N N -22.234 -24.017 1.504  3.254  2.707  -0.278 C19 A1IGH 23 
A1IGH C20 C20 C  0 1 Y N N N N N -23.471 -23.390 1.477  1.881  2.606  -0.109 C20 A1IGH 24 
A1IGH C21 C21 C  0 1 Y N N N N N -22.198 -21.231 -0.531 1.985  -0.569 0.206  C21 A1IGH 25 
A1IGH C22 C22 C  0 1 Y N N N N N -21.569 -20.931 -1.725 2.268  -1.866 -0.177 C22 A1IGH 26 
A1IGH BR1 BR1 BR 0 0 N N N N N N -20.034 -19.812 -1.703 3.252  -2.998 0.975  BR1 A1IGH 27 
A1IGH H1  H1  H  0 1 N N N N N N -24.625 -23.172 -1.823 0.250  0.423  -2.524 H1  A1IGH 28 
A1IGH H2  H2  H  0 1 N N N N N N -27.909 -22.295 1.115  -0.556 -0.603 0.105  H2  A1IGH 29 
A1IGH H3  H3  H  0 1 N N N N N N -26.218 -18.334 -1.291 -4.877 1.781  -0.077 H3  A1IGH 30 
A1IGH H4  H4  H  0 1 N N N N N N -21.597 -20.320 -4.664 1.308  -4.415 -1.457 H4  A1IGH 31 
A1IGH H5  H5  H  0 1 N N N N N N -20.122 -21.053 -3.947 2.185  -3.823 -2.889 H5  A1IGH 32 
A1IGH H6  H6  H  0 1 N N N N N N -21.284 -22.078 -4.856 3.054  -4.082 -1.357 H6  A1IGH 33 
A1IGH H7  H7  H  0 1 N N N N N N -27.876 -17.560 -2.639 -6.281 0.531  -0.997 H7  A1IGH 34 
A1IGH H8  H8  H  0 1 N N N N N N -27.966 -16.794 -1.017 -6.339 0.570  0.782  H8  A1IGH 35 
A1IGH H9  H9  H  0 1 N N N N N N -29.480 -15.658 -2.545 -8.385 -0.468 -0.242 H9  A1IGH 36 
A1IGH H10 H10 H  0 1 N N N N N N -30.250 -17.220 -2.983 -7.351 -1.742 -0.933 H10 A1IGH 37 
A1IGH H11 H11 H  0 1 N N N N N N -23.424 -22.669 -3.889 0.754  -1.891 -3.194 H11 A1IGH 38 
A1IGH H12 H12 H  0 1 N N N N N N -29.500 -20.781 -0.003 -2.660 -1.873 0.065  H12 A1IGH 39 
A1IGH H13 H13 H  0 1 N N N N N N -31.442 -16.039 -1.420 -8.252 -2.378 1.186  H13 A1IGH 40 
A1IGH H14 H14 H  0 1 N N N N N N -24.631 -19.981 -0.390 -2.779 3.063  -0.034 H14 A1IGH 41 
A1IGH H15 H15 H  0 1 N N N N N N -24.968 -24.755 4.209  1.239  5.813  0.833  H15 A1IGH 42 
A1IGH H16 H16 H  0 1 N N N N N N -22.809 -25.937 4.237  3.669  5.959  0.528  H16 A1IGH 43 
A1IGH H17 H17 H  0 1 N N N N N N -21.059 -25.415 2.599  4.957  3.987  -0.179 H17 A1IGH 44 
A1IGH H18 H18 H  0 1 N N N N N N -21.479 -23.811 0.760  3.826  1.845  -0.588 H18 A1IGH 45 
A1IGH H19 H19 H  0 1 N N N N N N -21.810 -20.869 0.410  2.330  -0.199 1.160  H19 A1IGH 46 
# 
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 
A1IGH C1  C2  SING N N 1  
A1IGH C3  C2  DOUB Y N 2  
A1IGH C3  C4  SING Y N 3  
A1IGH C2  C22 SING Y N 4  
A1IGH C12 C11 SING N N 5  
A1IGH C12 O3  SING N N 6  
A1IGH C4  C5  DOUB Y N 7  
A1IGH C11 O2  SING N N 8  
A1IGH C22 BR1 SING N N 9  
A1IGH C22 C21 DOUB Y N 10 
A1IGH O2  C10 SING N N 11 
A1IGH C13 C10 DOUB Y N 12 
A1IGH C13 C14 SING Y N 13 
A1IGH C10 C9  SING Y N 14 
A1IGH C5  C21 SING Y N 15 
A1IGH C5  N1  SING N N 16 
A1IGH C14 C7  DOUB Y N 17 
A1IGH C9  C8  DOUB Y N 18 
A1IGH C7  C8  SING Y N 19 
A1IGH C7  C6  SING N N 20 
A1IGH N1  C6  SING Y N 21 
A1IGH N1  C20 SING Y N 22 
A1IGH C6  N2  DOUB Y N 23 
A1IGH C20 C19 DOUB Y N 24 
A1IGH C20 C15 SING Y N 25 
A1IGH C19 C18 SING Y N 26 
A1IGH N2  C15 SING Y N 27 
A1IGH C15 C16 DOUB Y N 28 
A1IGH C18 C17 DOUB Y N 29 
A1IGH C16 C17 SING Y N 30 
A1IGH C4  H1  SING N N 31 
A1IGH C8  H2  SING N N 32 
A1IGH C13 H3  SING N N 33 
A1IGH C1  H4  SING N N 34 
A1IGH C1  H5  SING N N 35 
A1IGH C1  H6  SING N N 36 
A1IGH C11 H7  SING N N 37 
A1IGH C11 H8  SING N N 38 
A1IGH C12 H9  SING N N 39 
A1IGH C12 H10 SING N N 40 
A1IGH C3  H11 SING N N 41 
A1IGH C9  H12 SING N N 42 
A1IGH O3  H13 SING N N 43 
A1IGH C14 H14 SING N N 44 
A1IGH C16 H15 SING N N 45 
A1IGH C17 H16 SING N N 46 
A1IGH C18 H17 SING N N 47 
A1IGH C19 H18 SING N N 48 
A1IGH C21 H19 SING N N 49 
# 
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 
A1IGH InChI            InChI                1.06  "InChI=1S/C22H19BrN2O2/c1-15-6-9-17(14-19(15)23)25-21-5-3-2-4-20(21)24-22(25)16-7-10-18(11-8-16)27-13-12-26/h2-11,14,26H,12-13H2,1H3" 
A1IGH InChIKey         InChI                1.06  ASLBIRURTVYUDA-UHFFFAOYSA-N                                                                                                           
A1IGH SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)cc4"                                                                                            
A1IGH SMILES           CACTVS               3.385 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)cc4"                                                                                            
A1IGH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(cc4)OCCO"                                                                                            
A1IGH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(cc4)OCCO"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IGH 
_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-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGH "Create component" 2024-06-28 PDBE 
A1IGH "Modify PCM"       2024-09-27 PDBE 
A1IGH "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IGH 
_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               C1 
_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      ? 
# 
