data_TLQ
# 
_chem_comp.id                                    TLQ 
_chem_comp.name                                  "4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-01-11 
_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                        298.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TLQ 
_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        7BGW 
_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 
TLQ C01 C1  C 0 1 N N N N N N 21.314 20.929 -4.072 4.280  -0.306 0.746  C01 TLQ 1  
TLQ C02 C2  C 0 1 Y N N N N N 22.216 21.180 -2.866 2.931  0.205  0.504  C02 TLQ 2  
TLQ C03 C3  C 0 1 Y N N N N N 23.405 21.878 -3.043 2.415  1.240  1.283  C03 TLQ 3  
TLQ C04 C4  C 0 1 Y N N N N N 24.238 22.119 -1.950 1.139  1.725  1.056  C04 TLQ 4  
TLQ C05 C5  C 0 1 Y N N N N N 23.884 21.662 -0.684 0.334  1.208  0.060  C05 TLQ 5  
TLQ C07 C6  C 0 1 Y N N N N N 24.639 22.778 1.462  -2.127 1.062  0.046  C07 TLQ 6  
TLQ C08 C7  C 0 1 Y N N N N N 23.464 23.705 1.788  -2.275 -0.342 0.485  C08 TLQ 7  
TLQ C09 C8  C 0 1 Y N N N N N 22.571 24.126 0.813  -1.196 -1.013 1.062  C09 TLQ 8  
TLQ C10 C9  C 0 1 Y N N N N N 21.522 24.968 1.145  -1.341 -2.323 1.469  C10 TLQ 9  
TLQ C11 C10 C 0 1 Y N N N N N 21.364 25.407 2.450  -2.553 -2.972 1.306  C11 TLQ 10 
TLQ C12 C11 C 0 1 Y N N N N N 22.256 24.994 3.426  -3.626 -2.312 0.734  C12 TLQ 11 
TLQ C13 C12 C 0 1 Y N N N N N 23.304 24.146 3.095  -3.496 -1.000 0.329  C13 TLQ 12 
TLQ C15 C13 C 0 1 Y N N N N N 26.566 21.807 1.668  -2.602 3.072  -0.602 C15 TLQ 13 
TLQ C16 C14 C 0 1 Y N N N N N 25.957 21.339 0.540  -1.257 2.997  -0.542 C16 TLQ 14 
TLQ C17 C15 C 0 1 Y N N N N N 22.657 20.941 -0.496 0.799  0.158  -0.763 C17 TLQ 15 
TLQ C18 C16 C 0 1 Y N N N N N 21.839 20.704 -1.571 2.101  -0.358 -0.563 C18 TLQ 16 
TLQ C19 C17 C 0 1 Y N N N N N 20.614 19.985 -1.395 2.566  -1.394 -1.379 C19 TLQ 17 
TLQ C20 C18 C 0 1 Y N N N N N 20.255 19.525 -0.127 1.762  -1.891 -2.362 C20 TLQ 18 
TLQ C21 C19 C 0 1 Y N N N N N 21.092 19.763 0.967  0.483  -1.382 -2.565 C21 TLQ 19 
TLQ C22 C20 C 0 1 Y N N N N N 22.286 20.466 0.800  -0.005 -0.380 -1.779 C22 TLQ 20 
TLQ N06 N1  N 0 1 Y N N N N N 24.792 21.927 0.424  -0.943 1.725  -0.134 N06 TLQ 21 
TLQ N14 N2  N 0 1 Y N N N N N 25.749 22.685 2.224  -3.109 1.886  -0.243 N14 TLQ 22 
TLQ H1  H1  H 0 1 N N N N N N 20.405 20.355 -3.964 4.642  -1.160 0.191  H1  TLQ 23 
TLQ H4  H4  H 0 1 N N N N N N 23.683 22.233 -4.024 3.017  1.668  2.071  H4  TLQ 24 
TLQ H5  H5  H 0 1 N N N N N N 25.161 22.662 -2.087 0.763  2.528  1.673  H5  TLQ 25 
TLQ H6  H6  H 0 1 N N N N N N 22.694 23.796 -0.208 -0.250 -0.508 1.189  H6  TLQ 26 
TLQ H7  H7  H 0 1 N N N N N N 20.824 25.284 0.383  -0.507 -2.844 1.916  H7  TLQ 27 
TLQ H8  H8  H 0 1 N N N N N N 20.549 26.068 2.705  -2.661 -3.997 1.626  H8  TLQ 28 
TLQ H9  H9  H 0 1 N N N N N N 22.136 25.332 4.445  -4.569 -2.824 0.609  H9  TLQ 29 
TLQ H10 H10 H 0 1 N N N N N N 23.999 23.827 3.858  -4.336 -0.484 -0.113 H10 TLQ 30 
TLQ H11 H11 H 0 1 N N N N N N 27.537 21.514 2.038  -3.173 3.941  -0.894 H11 TLQ 31 
TLQ H12 H12 H 0 1 N N N N N N 26.366 20.608 -0.142 -0.559 3.789  -0.772 H12 TLQ 32 
TLQ H13 H13 H 0 1 N N N N N N 19.969 19.799 -2.241 3.557  -1.798 -1.232 H13 TLQ 33 
TLQ H14 H14 H 0 1 N N N N N N 19.330 18.985 0.009  2.122  -2.691 -2.992 H14 TLQ 34 
TLQ H15 H15 H 0 1 N N N N N N 20.813 19.401 1.946  -0.135 -1.792 -3.349 H15 TLQ 35 
TLQ H16 H16 H 0 1 N N N N N N 22.928 20.651 1.648  -0.999 0.006  -1.947 H16 TLQ 36 
TLQ O1  O1  O 0 1 N Y N N N N 21.685 21.461 -5.345 4.995  0.232  1.565  O1  TLQ 37 
# 
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 
TLQ C01 C02 SING N N 1  
TLQ C03 C02 DOUB Y N 2  
TLQ C03 C04 SING Y N 3  
TLQ C02 C18 SING Y N 4  
TLQ C04 C05 DOUB Y N 5  
TLQ C18 C19 DOUB Y N 6  
TLQ C18 C17 SING Y N 7  
TLQ C19 C20 SING Y N 8  
TLQ C05 C17 SING Y N 9  
TLQ C05 N06 SING N N 10 
TLQ C17 C22 DOUB Y N 11 
TLQ C20 C21 DOUB Y N 12 
TLQ N06 C16 SING Y N 13 
TLQ N06 C07 SING Y N 14 
TLQ C16 C15 DOUB Y N 15 
TLQ C22 C21 SING Y N 16 
TLQ C09 C10 DOUB Y N 17 
TLQ C09 C08 SING Y N 18 
TLQ C10 C11 SING Y N 19 
TLQ C07 C08 SING N N 20 
TLQ C07 N14 DOUB Y N 21 
TLQ C15 N14 SING Y N 22 
TLQ C08 C13 DOUB Y N 23 
TLQ C11 C12 DOUB Y N 24 
TLQ C13 C12 SING Y N 25 
TLQ C01 H1  SING N N 26 
TLQ C03 H4  SING N N 27 
TLQ C04 H5  SING N N 28 
TLQ C09 H6  SING N N 29 
TLQ C10 H7  SING N N 30 
TLQ C11 H8  SING N N 31 
TLQ C12 H9  SING N N 32 
TLQ C13 H10 SING N N 33 
TLQ C15 H11 SING N N 34 
TLQ C16 H12 SING N N 35 
TLQ C19 H13 SING N N 36 
TLQ C20 H14 SING N N 37 
TLQ C21 H15 SING N N 38 
TLQ C22 H16 SING N N 39 
TLQ C01 O1  DOUB N N 40 
# 
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 
TLQ InChI            InChI                1.03  "InChI=1S/C20H14N2O/c23-14-16-10-11-19(18-9-5-4-8-17(16)18)22-13-12-21-20(22)15-6-2-1-3-7-15/h1-14H" 
TLQ InChIKey         InChI                1.03  JHRQNTBVKVZKLW-UHFFFAOYSA-N                                                                          
TLQ SMILES_CANONICAL CACTVS               3.385 "O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14"                                                                 
TLQ SMILES           CACTVS               3.385 "O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14"                                                                 
TLQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nccn2c3ccc(c4c3cccc4)C=O"                                                               
TLQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nccn2c3ccc(c4c3cccc4)C=O"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           TLQ 
_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        "4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TLQ "Create component" 2021-01-11 PDBE 
TLQ "Initial release"  2021-06-16 RCSB 
TLQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            TLQ 
_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               C01 
_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      ? 
# 
