data_A1IJP
# 
_chem_comp.id                                    A1IJP 
_chem_comp.name                                  "8-azanyl-5-(2-phenylethyl)quinoline-2-carbaldehyde" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C18 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        292.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9GAK 
_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 
A1IJP N   N1  N 0 1 N N N Y Y N 27.779 -4.372 26.326 3.490  -2.927 -0.320 N   A1IJP 1  
A1IJP C   C1  C 0 1 N N N N Y Y 26.101 -6.078 22.081 4.173  2.015  -0.091 C   A1IJP 2  
A1IJP O   O1  O 0 1 N N N N Y Y 25.801 -6.241 20.882 4.061  3.220  0.008  O   A1IJP 3  
A1IJP CB  C2  C 0 1 N N N N N N 23.272 -1.060 25.297 -1.688 -0.767 0.681  CB  A1IJP 4  
A1IJP CG  C3  C 0 1 N N N N N N 22.947 -0.057 26.403 -2.343 -0.374 -0.644 CG  A1IJP 5  
A1IJP CD  C4  C 0 1 Y N N N N N 21.791 0.838  26.023 -3.720 0.179  -0.380 CD  A1IJP 6  
A1IJP CE1 C5  C 0 1 Y N N N N N 20.496 0.525  26.408 -3.890 1.533  -0.161 CE1 A1IJP 7  
A1IJP CE2 C6  C 0 1 Y N N N N N 19.431 1.309  26.002 -5.153 2.040  0.082  CE2 A1IJP 8  
A1IJP CE3 C7  C 0 1 Y N N N N N 19.648 2.417  25.202 -6.245 1.193  0.106  CE3 A1IJP 9  
A1IJP CE4 C8  C 0 1 Y N N N N N 20.925 2.735  24.814 -6.075 -0.161 -0.114 CE4 A1IJP 10 
A1IJP CE5 C9  C 0 1 Y N N N N N 21.993 1.954  25.221 -4.813 -0.667 -0.363 CE5 A1IJP 11 
A1IJP C2  C10 C 0 1 Y N N N Y N 26.687 -3.585 26.088 2.234  -2.381 -0.076 C2  A1IJP 12 
A1IJP C3  C11 C 0 1 Y N N N N N 26.288 -2.612 26.991 1.134  -3.199 0.057  C3  A1IJP 13 
A1IJP C4  C12 C 0 1 Y N N N N N 25.238 -1.748 26.706 -0.128 -2.665 0.302  C4  A1IJP 14 
A1IJP C5  C13 C 0 1 Y N N N N N 24.545 -1.848 25.510 -0.312 -1.320 0.417  C5  A1IJP 15 
A1IJP C6  C14 C 0 1 Y N N N N N 24.942 -2.844 24.555 0.782  -0.450 0.289  C6  A1IJP 16 
A1IJP C7  C15 C 0 1 Y N N N Y N 26.004 -3.719 24.860 2.076  -0.979 0.045  C7  A1IJP 17 
A1IJP C8  C16 C 0 1 Y N N N N N 24.284 -3.046 23.321 0.623  0.944  0.409  C8  A1IJP 18 
A1IJP C9  C17 C 0 1 Y N N N N N 24.672 -4.056 22.492 1.729  1.733  0.285  C9  A1IJP 19 
A1IJP CA  CA  C 0 1 Y N N N Y N 25.717 -4.889 22.882 2.981  1.147  0.043  C10 A1IJP 20 
A1IJP N11 N2  N 0 1 Y N N N Y N 26.385 -4.736 24.021 3.118  -0.160 -0.078 N11 A1IJP 21 
A1IJP H   H   H 0 1 N N N Y Y N 28.151 -4.162 27.230 3.594  -3.889 -0.398 H1  A1IJP 22 
A1IJP H2  H2  H 0 1 N Y N Y Y N 27.510 -5.335 26.291 4.261  -2.347 -0.417 H2  A1IJP 23 
A1IJP H4  H4  H 0 1 N N N N N N 23.366 -0.507 24.351 -1.610 0.111  1.322  H4  A1IJP 24 
A1IJP H5  H5  H 0 1 N N N N N N 22.437 -1.772 25.224 -2.296 -1.525 1.176  H5  A1IJP 25 
A1IJP H6  H6  H 0 1 N N N N N N 22.685 -0.608 27.318 -1.736 0.384  -1.139 H6  A1IJP 26 
A1IJP H7  H7  H 0 1 N N N N N N 23.834 0.566  26.591 -2.421 -1.253 -1.285 H7  A1IJP 27 
A1IJP H8  H8  H 0 1 N N N N N N 20.317 -0.339 27.031 -3.037 2.194  -0.178 H8  A1IJP 28 
A1IJP H9  H9  H 0 1 N N N N N N 18.427 1.056  26.310 -5.286 3.098  0.254  H9  A1IJP 29 
A1IJP H10 H10 H 0 1 N N N N N N 18.816 3.028  24.885 -7.232 1.590  0.296  H10 A1IJP 30 
A1IJP H11 H11 H 0 1 N N N N N N 21.098 3.598  24.188 -6.928 -0.822 -0.095 H11 A1IJP 31 
A1IJP H12 H12 H 0 1 N N N N N N 22.994 2.215  24.912 -4.680 -1.725 -0.534 H12 A1IJP 32 
A1IJP H13 H13 H 0 1 N N N N N N 26.804 -2.524 27.936 1.252  -4.269 -0.030 H13 A1IJP 33 
A1IJP H14 H14 H 0 1 N N N N N N 24.959 -0.991 27.424 -0.975 -3.328 0.402  H14 A1IJP 34 
A1IJP H15 H15 H 0 1 N N N N N N 23.470 -2.397 23.033 -0.349 1.377  0.595  H15 A1IJP 35 
A1IJP H16 H16 H 0 1 N N N N N N 24.175 -4.208 21.545 1.642  2.806  0.379  H16 A1IJP 36 
A1IJP OXT OXT O 0 1 N Y N N Y Y ?      ?      ?      5.382  1.468  -0.323 O1  A1IJP 37 
A1IJP HXT HXT H 0 1 N Y N N Y Y ?      ?      ?      6.130  2.075  -0.403 H3  A1IJP 38 
# 
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 
A1IJP O   C   DOUB N N 1  
A1IJP C   CA  SING N N 2  
A1IJP C9  CA  DOUB Y N 3  
A1IJP C9  C8  SING Y N 4  
A1IJP CA  N11 SING Y N 5  
A1IJP C8  C6  DOUB Y N 6  
A1IJP N11 C7  DOUB Y N 7  
A1IJP C6  C7  SING Y N 8  
A1IJP C6  C5  SING Y N 9  
A1IJP CE4 CE3 DOUB Y N 10 
A1IJP CE4 CE5 SING Y N 11 
A1IJP C7  C2  SING Y N 12 
A1IJP CE3 CE2 SING Y N 13 
A1IJP CE5 CD  DOUB Y N 14 
A1IJP CB  C5  SING N N 15 
A1IJP CB  CG  SING N N 16 
A1IJP C5  C4  DOUB Y N 17 
A1IJP CE2 CE1 DOUB Y N 18 
A1IJP CD  CG  SING N N 19 
A1IJP CD  CE1 SING Y N 20 
A1IJP C2  N   SING N N 21 
A1IJP C2  C3  DOUB Y N 22 
A1IJP C4  C3  SING Y N 23 
A1IJP N   H   SING N N 24 
A1IJP N   H2  SING N N 25 
A1IJP CB  H4  SING N N 26 
A1IJP CB  H5  SING N N 27 
A1IJP CG  H6  SING N N 28 
A1IJP CG  H7  SING N N 29 
A1IJP CE1 H8  SING N N 30 
A1IJP CE2 H9  SING N N 31 
A1IJP CE3 H10 SING N N 32 
A1IJP CE4 H11 SING N N 33 
A1IJP CE5 H12 SING N N 34 
A1IJP C3  H13 SING N N 35 
A1IJP C4  H14 SING N N 36 
A1IJP C8  H15 SING N N 37 
A1IJP C9  H16 SING N N 38 
A1IJP C   OXT SING N N 39 
A1IJP OXT HXT SING 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 
A1IJP InChI            InChI                1.06  "InChI=1S/C18H16N2O2/c19-15-10-8-13(7-6-12-4-2-1-3-5-12)14-9-11-16(18(21)22)20-17(14)15/h1-5,8-11H,6-7,19H2,(H,21,22)" 
A1IJP InChIKey         InChI                1.06  RNGMWECRQNOCEN-UHFFFAOYSA-N                                                                                            
A1IJP SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O"                                                                                  
A1IJP SMILES           CACTVS               3.385 "Nc1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O"                                                                                  
A1IJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCc2ccc(c3c2ccc(n3)C(=O)O)N"                                                                                
A1IJP SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCc2ccc(c3c2ccc(n3)C(=O)O)N"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IJP 
_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        "8-azanyl-5-(2-phenylethyl)quinoline-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJP "Create component"    2024-08-01 PDBE 
A1IJP "Modify linking type" 2024-08-06 PDBE 
A1IJP "Modify backbone"     2024-08-06 PDBE 
A1IJP "Modify PCM"          2024-09-27 PDBE 
A1IJP "Initial release"     2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJP 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any 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      ? 
# 
