data_TL8
# 
_chem_comp.id                                    TL8 
_chem_comp.name                                  "2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-01-08 
_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                        278.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TL8 
_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        7BGQ 
_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 
TL8 C10 C1  C 0 1 Y N N N N N -20.938 -24.589 1.861  -4.219 1.978  0.310  C10 TL8 1  
TL8 C13 C2  C 0 1 Y N N N N N -22.186 -22.511 3.208  -1.554 1.246  0.553  C13 TL8 2  
TL8 C15 C3  C 0 1 Y N N N N N -26.339 -22.278 1.839  -2.189 -3.249 -0.326 C15 TL8 3  
TL8 C17 C4  C 0 1 Y N N N N N -22.582 -21.147 -0.507 1.413  -1.000 0.312  C17 TL8 4  
TL8 C20 C5  C 0 1 N N N N N N -20.258 -19.691 -0.377 3.539  -1.561 1.883  C20 TL8 5  
TL8 C01 C6  C 0 1 N N N N N N -21.501 -21.030 -4.134 3.750  1.704  -0.837 C01 TL8 6  
TL8 C02 C7  C 0 1 Y N N N N N -22.321 -21.323 -2.885 2.560  0.858  -0.712 C02 TL8 7  
TL8 C03 C8  C 0 1 Y N N N N N -23.521 -22.010 -2.981 1.432  1.109  -1.505 C03 TL8 8  
TL8 C04 C9  C 0 1 Y N N N N N -24.251 -22.273 -1.836 0.322  0.324  -1.384 C04 TL8 9  
TL8 C05 C10 C 0 1 Y N N N N N -23.785 -21.840 -0.602 0.303  -0.734 -0.478 C05 TL8 10 
TL8 C07 C11 C 0 1 Y N N N N N -24.222 -22.684 1.727  -2.104 -1.102 -0.072 C07 TL8 11 
TL8 C08 C12 C 0 1 Y N N N N N -22.827 -23.135 2.143  -2.508 0.298  0.181  C08 TL8 12 
TL8 C09 C13 C 0 1 Y N N N N N -22.204 -24.178 1.478  -3.848 0.672  0.067  C09 TL8 13 
TL8 C11 C14 C 0 1 Y N N N N N -20.293 -23.963 2.916  -3.267 2.916  0.668  C11 TL8 14 
TL8 C12 C15 C 0 1 Y N N N N N -20.917 -22.919 3.595  -1.938 2.550  0.789  C12 TL8 15 
TL8 C16 C16 C 0 1 Y N N N N N -25.882 -21.884 0.619  -0.905 -2.891 -0.522 C16 TL8 16 
TL8 C18 C17 C 0 1 Y N N N N N -21.850 -20.890 -1.661 2.544  -0.209 0.204  C18 TL8 17 
TL8 N06 N1  N 0 1 Y N N N N N -24.597 -22.129 0.566  -0.839 -1.530 -0.363 N06 TL8 18 
TL8 N14 N2  N 0 1 Y N N N N N -25.312 -22.766 2.508  -2.900 -2.148 -0.054 N14 TL8 19 
TL8 O19 O1  O 0 1 N N N N N N -20.628 -20.200 -1.628 3.629  -0.461 0.976  O19 TL8 20 
TL8 H1  H1  H 0 1 N N N N N N -20.453 -25.399 1.337  -5.255 2.270  0.217  H1  TL8 21 
TL8 H2  H2  H 0 1 N N N N N N -22.677 -21.707 3.735  -0.517 0.962  0.648  H2  TL8 22 
TL8 H3  H3  H 0 1 N N N N N N -27.356 -22.205 2.194  -2.580 -4.254 -0.384 H3  TL8 23 
TL8 H4  H4  H 0 1 N N N N N N -22.220 -20.812 0.454  1.394  -1.821 1.013  H4  TL8 24 
TL8 H5  H5  H 0 1 N N N N N N -19.292 -19.172 -0.463 2.717  -1.393 2.579  H5  TL8 25 
TL8 H6  H6  H 0 1 N N N N N N -21.024 -18.983 -0.028 3.359  -2.479 1.324  H6  TL8 26 
TL8 H7  H7  H 0 1 N N N N N N -20.168 -20.518 0.343  4.472  -1.652 2.439  H7  TL8 27 
TL8 H8  H8  H 0 1 N N N N N N -20.704 -20.307 -4.039 3.760  2.523  -1.541 H8  TL8 28 
TL8 H11 H11 H 0 1 N N N N N N -23.884 -22.338 -3.944 1.439  1.928  -2.210 H11 TL8 29 
TL8 H12 H12 H 0 1 N N N N N N -25.183 -22.815 -1.902 -0.544 0.521  -1.998 H12 TL8 30 
TL8 H13 H13 H 0 1 N N N N N N -22.706 -24.672 0.659  -4.592 -0.059 -0.212 H13 TL8 31 
TL8 H14 H14 H 0 1 N N N N N N -19.306 -24.285 3.212  -3.562 3.938  0.853  H14 TL8 32 
TL8 H15 H15 H 0 1 N N N N N N -20.416 -22.430 4.418  -1.201 3.285  1.077  H15 TL8 33 
TL8 H16 H16 H 0 1 N N N N N N -26.476 -21.445 -0.169 -0.083 -3.550 -0.760 H16 TL8 34 
TL8 O1  O2  O 0 1 N Y N N N N -21.689 -21.624 -5.420 4.725  1.484  -0.149 O1  TL8 35 
# 
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 
TL8 C01 C02 SING N N 1  
TL8 C03 C02 DOUB Y N 2  
TL8 C03 C04 SING Y N 3  
TL8 C02 C18 SING Y N 4  
TL8 C04 C05 DOUB Y N 5  
TL8 C18 O19 SING N N 6  
TL8 C18 C17 DOUB Y N 7  
TL8 O19 C20 SING N N 8  
TL8 C05 C17 SING Y N 9  
TL8 C05 N06 SING N N 10 
TL8 N06 C16 SING Y N 11 
TL8 N06 C07 SING Y N 12 
TL8 C16 C15 DOUB Y N 13 
TL8 C09 C10 DOUB Y N 14 
TL8 C09 C08 SING Y N 15 
TL8 C07 C08 SING N N 16 
TL8 C07 N14 DOUB Y N 17 
TL8 C15 N14 SING Y N 18 
TL8 C10 C11 SING Y N 19 
TL8 C08 C13 DOUB Y N 20 
TL8 C11 C12 DOUB Y N 21 
TL8 C13 C12 SING Y N 22 
TL8 C10 H1  SING N N 23 
TL8 C13 H2  SING N N 24 
TL8 C15 H3  SING N N 25 
TL8 C17 H4  SING N N 26 
TL8 C20 H5  SING N N 27 
TL8 C20 H6  SING N N 28 
TL8 C20 H7  SING N N 29 
TL8 C01 H8  SING N N 30 
TL8 C03 H11 SING N N 31 
TL8 C04 H12 SING N N 32 
TL8 C09 H13 SING N N 33 
TL8 C11 H14 SING N N 34 
TL8 C12 H15 SING N N 35 
TL8 C16 H16 SING N N 36 
TL8 C01 O1  DOUB N N 37 
# 
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 
TL8 InChI            InChI                1.03  "InChI=1S/C17H14N2O2/c1-21-16-11-15(8-7-14(16)12-20)19-10-9-18-17(19)13-5-3-2-4-6-13/h2-12H,1H3" 
TL8 InChIKey         InChI                1.03  QSSROHHADMESKH-UHFFFAOYSA-N                                                                      
TL8 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                                 
TL8 SMILES           CACTVS               3.385 "COc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                                 
TL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                                 
TL8 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C=O)n2ccnc2c3ccccc3"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           TL8 
_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-methoxy-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 
TL8 "Create component" 2021-01-08 PDBE 
TL8 "Initial release"  2021-06-16 RCSB 
TL8 "Modify PCM"       2024-09-27 PDBE 
# 
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 TL8 ASN None "Covalent chemical modification" "Amino-acid side chain" "Any position" C12 ND2 ? ? 
2 TL8 LYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C01 NZ  ? ? 
# 
