data_UPK
# 
_chem_comp.id                                    UPK 
_chem_comp.name                                  "2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-04 
_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                        264.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UPK 
_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        7NRL 
_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 
UPK C02 C1  C 0 1 N N N N N N -21.234 -21.117 -3.869 4.214  -0.979 0.216  C02 UPK 1  
UPK C03 C2  C 0 1 Y N N N N N -22.183 -21.421 -2.695 2.912  -0.306 0.215  C03 UPK 2  
UPK C04 C3  C 0 1 Y N N N N N -23.302 -22.162 -2.913 2.652  0.726  -0.704 C04 UPK 3  
UPK C06 C4  C 0 1 Y N N N N N -24.184 -22.473 -1.862 1.418  1.354  -0.696 C06 UPK 4  
UPK C07 C5  C 0 1 Y N N N N N -21.885 -20.957 -1.423 1.919  -0.692 1.125  C07 UPK 5  
UPK C08 C6  C 0 1 Y N N N N N -22.786 -21.262 -0.366 0.707  -0.065 1.122  C08 UPK 6  
UPK C09 C7  C 0 1 Y N N N N N -23.899 -21.995 -0.598 0.448  0.962  0.216  C09 UPK 7  
UPK C11 C8  C 0 1 Y N N N N N -24.634 -23.058 1.596  -2.017 0.997  0.079  C11 UPK 8  
UPK C12 C9  C 0 1 Y N N N N N -23.266 -23.752 1.991  -2.254 -0.450 -0.114 C12 UPK 9  
UPK C13 C10 C 0 1 Y N N N N N -22.536 -24.486 0.988  -3.507 -0.998 0.163  C13 UPK 10 
UPK C14 C11 C 0 1 Y N N N N N -21.356 -25.097 1.327  -3.722 -2.349 -0.020 C14 UPK 11 
UPK C15 C12 C 0 1 Y N N N N N -20.883 -25.007 2.650  -2.698 -3.159 -0.476 C15 UPK 12 
UPK C16 C13 C 0 1 Y N N N N N -21.617 -24.291 3.619  -1.453 -2.622 -0.752 C16 UPK 13 
UPK C17 C14 C 0 1 Y N N N N N -22.825 -23.662 3.280  -1.227 -1.273 -0.578 C17 UPK 14 
UPK C19 C15 C 0 1 Y N N N N N -26.724 -22.411 1.658  -2.363 3.119  0.319  C19 UPK 15 
UPK C20 C16 C 0 1 Y N N N N N -26.112 -21.906 0.480  -1.028 2.940  0.376  C20 UPK 16 
UPK N10 N1  N 0 1 Y N N N N N -24.860 -22.314 0.468  -0.797 1.596  0.223  N10 UPK 17 
UPK N18 N2  N 0 1 Y N N N N N -25.806 -23.122 2.325  -2.943 1.928  0.136  N18 UPK 18 
UPK O05 O1  O 0 1 N N N N N N -23.589 -22.629 -4.129 3.604  1.105  -1.593 O05 UPK 19 
UPK O1  O2  O 0 1 N Y N N N N -21.636 -21.503 -5.182 4.434  -1.873 1.007  O1  UPK 20 
UPK H1  H1  H 0 1 N N N N N N -20.288 -20.624 -3.702 4.976  -0.683 -0.489 H1  UPK 21 
UPK H3  H3  H 0 1 N N N N N N -25.065 -23.072 -2.040 1.210  2.148  -1.398 H3  UPK 22 
UPK H4  H4  H 0 1 N N N N N N -20.991 -20.379 -1.240 2.113  -1.487 1.830  H4  UPK 23 
UPK H5  H5  H 0 1 N N N N N N -22.580 -20.905 0.632  -0.055 -0.366 1.824  H5  UPK 24 
UPK H6  H6  H 0 1 N N N N N N -22.915 -24.554 -0.021 -4.308 -0.366 0.519  H6  UPK 25 
UPK H7  H7  H 0 1 N N N N N N -20.794 -25.643 0.584  -4.692 -2.774 0.194  H7  UPK 26 
UPK H8  H8  H 0 1 N N N N N N -19.955 -25.488 2.924  -2.871 -4.216 -0.617 H8  UPK 27 
UPK H9  H9  H 0 1 N N N N N N -21.246 -24.226 4.631  -0.658 -3.261 -1.107 H9  UPK 28 
UPK H10 H10 H 0 1 N N N N N N -23.393 -23.119 4.022  -0.256 -0.854 -0.799 H10 UPK 29 
UPK H11 H11 H 0 1 N N N N N N -27.748 -22.250 1.962  -2.876 4.066  0.403  H11 UPK 30 
UPK H12 H12 H 0 1 N N N N N N -26.589 -21.296 -0.273 -0.282 3.708  0.516  H12 UPK 31 
UPK H13 H13 H 0 1 N N N N N N -22.942 -22.316 -4.750 3.575  0.622  -2.430 H13 UPK 32 
# 
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 
UPK O05 C04 SING N N 1  
UPK C02 C03 SING N N 2  
UPK C04 C03 DOUB Y N 3  
UPK C04 C06 SING Y N 4  
UPK C03 C07 SING Y N 5  
UPK C06 C09 DOUB Y N 6  
UPK C07 C08 DOUB Y N 7  
UPK C09 C08 SING Y N 8  
UPK C09 N10 SING N N 9  
UPK N10 C20 SING Y N 10 
UPK N10 C11 SING Y N 11 
UPK C20 C19 DOUB Y N 12 
UPK C13 C14 DOUB Y N 13 
UPK C13 C12 SING Y N 14 
UPK C14 C15 SING Y N 15 
UPK C11 C12 SING N N 16 
UPK C11 N18 DOUB Y N 17 
UPK C19 N18 SING Y N 18 
UPK C12 C17 DOUB Y N 19 
UPK C15 C16 DOUB Y N 20 
UPK C17 C16 SING Y N 21 
UPK C02 O1  DOUB N N 22 
UPK C02 H1  SING N N 23 
UPK C06 H3  SING N N 24 
UPK C07 H4  SING N N 25 
UPK C08 H5  SING N N 26 
UPK C13 H6  SING N N 27 
UPK C14 H7  SING N N 28 
UPK C15 H8  SING N N 29 
UPK C16 H9  SING N N 30 
UPK C17 H10 SING N N 31 
UPK C19 H11 SING N N 32 
UPK C20 H12 SING N N 33 
UPK O05 H13 SING N N 34 
# 
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 
UPK InChI            InChI                1.03  "InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H" 
UPK InChIKey         InChI                1.03  KMBWPCASOARYEQ-UHFFFAOYSA-N                                                                  
UPK SMILES_CANONICAL CACTVS               3.385 "Oc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                              
UPK SMILES           CACTVS               3.385 "Oc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                              
UPK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nccn2c3ccc(c(c3)O)C=O"                                                          
UPK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nccn2c3ccc(c(c3)O)C=O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           UPK 
_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-oxidanyl-4-(2-phenylimidazol-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 
UPK "Create component" 2021-03-04 PDBE 
UPK "Initial release"  2021-06-16 RCSB 
UPK "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UPK 
_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      ? 
# 
