data_A1A48
# 
_chem_comp.id                                    A1A48 
_chem_comp.name                                  "(4Z)-4-{(4Z)-1-(carboxymethyl)-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-4-iminobutanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C18 H16 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_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                        368.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A48 
_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        9CXP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A48 C1  C1  C 0 1 N N N N N N -12.745 -18.827 10.000 5.736  -1.696 -0.193 C1  A1A48 1  
A1A48 C10 C2  C 0 1 Y N N N N N -21.007 -16.594 6.973  -5.117 -1.332 0.219  C10 A1A48 2  
A1A48 C11 C3  C 0 1 Y N N N N N -22.374 -16.431 7.180  -6.473 -1.624 0.324  C11 A1A48 3  
A1A48 C12 C4  C 0 1 Y N N N N N -23.139 -16.054 6.098  -7.405 -0.619 0.181  C12 A1A48 4  
A1A48 C13 C5  C 0 1 Y N N N N N -22.571 -15.845 4.842  -7.006 0.686  -0.067 C13 A1A48 5  
A1A48 C14 C6  C 0 1 Y N N N N N -21.219 -16.009 4.634  -5.667 0.994  -0.174 C14 A1A48 6  
A1A48 C15 C7  C 0 1 Y N N N N N -20.416 -16.394 5.712  -4.715 -0.011 -0.032 C15 A1A48 7  
A1A48 C16 C8  C 0 1 N N N N Y N -15.767 -16.450 3.850  0.030  1.884  -0.551 C16 A1A48 8  
A1A48 C17 C9  C 0 1 N N N N Y N -13.317 -16.073 3.780  2.537  1.826  -0.651 C17 A1A48 9  
A1A48 C18 C10 C 0 1 N N N N Y Y -13.092 -16.819 2.468  3.110  2.159  0.702  C18 A1A48 10 
A1A48 C2  C11 C 0 1 N N N N N N -12.627 -18.203 8.621  4.282  -2.032 0.023  C2  A1A48 11 
A1A48 C3  C12 C 0 1 N N N N N N -13.931 -17.768 7.979  3.423  -0.809 -0.305 C3  A1A48 12 
A1A48 C4  C13 C 0 1 N N N N Y N -13.738 -16.855 6.789  1.969  -1.145 -0.090 C4  A1A48 13 
A1A48 C5  C14 C 0 1 N N N N Y N -14.714 -16.762 5.796  0.944  -0.101 -0.235 C5  A1A48 14 
A1A48 C6  C15 C 0 1 N N N N Y N -16.720 -16.688 4.951  -1.001 0.860  -0.329 C6  A1A48 15 
A1A48 C7  C16 C 0 1 N N N N N N -18.048 -16.557 4.829  -2.377 1.053  -0.311 C7  A1A48 16 
A1A48 C8  C17 C 0 1 Y N N N N N -19.007 -16.666 5.872  -3.239 -0.040 -0.083 C8  A1A48 17 
A1A48 C9  C18 C 0 1 Y N N N N N -18.816 -16.987 7.202  -2.874 -1.357 0.137  C9  A1A48 18 
A1A48 N1  N1  N 0 1 N N N Y Y N -12.758 -15.973 6.749  1.623  -2.353 0.224  N1  A1A48 19 
A1A48 N2  N2  N 0 1 N N N N Y N -16.015 -17.077 6.074  -0.344 -0.306 -0.148 N2  A1A48 20 
A1A48 N3  N3  N 0 1 Y N N N N N -20.002 -16.958 7.850  -3.977 -2.107 0.318  N3  A1A48 21 
A1A48 N4  N4  N 0 1 N N N N Y N -14.535 -16.424 4.475  1.210  1.229  -0.486 N4  A1A48 22 
A1A48 O1  O1  O 0 1 N N N N N N -11.671 -19.119 10.558 6.679  -2.625 0.029  O1  A1A48 23 
A1A48 O2  O2  O 0 1 N N N N N N -13.863 -19.026 10.531 6.051  -0.593 -0.570 O2  A1A48 24 
A1A48 O3  O3  O 0 1 N N N N Y N -15.964 -16.228 2.667  -0.144 3.073  -0.755 O3  A1A48 25 
A1A48 O5  O4  O 0 1 N N N N Y Y -12.014 -16.528 1.906  2.475  1.921  1.702  O5  A1A48 26 
A1A48 H9  H1  H 0 1 N N N N N N -22.818 -16.594 8.151  -6.794 -2.637 0.516  H9  A1A48 27 
A1A48 H10 H2  H 0 1 N N N N N N -24.203 -15.917 6.226  -8.457 -0.850 0.263  H10 A1A48 28 
A1A48 H11 H3  H 0 1 N N N N N N -23.202 -15.549 4.017  -7.748 1.463  -0.177 H11 A1A48 29 
A1A48 H12 H4  H 0 1 N N N N N N -20.788 -15.843 3.658  -5.358 2.010  -0.368 H12 A1A48 30 
A1A48 H13 H5  H 0 1 N N N N Y N -13.346 -14.996 3.560  2.455  2.737  -1.245 H13 A1A48 31 
A1A48 H14 H6  H 0 1 N N N N Y N -12.469 -16.288 4.446  3.193  1.119  -1.160 H14 A1A48 32 
A1A48 H16 H7  H 0 1 N Y N N Y Y -12.250 -18.593 2.465  4.651  2.914  1.687  H16 A1A48 33 
A1A48 H1  H8  H 0 1 N N N N N N -11.981 -17.317 8.706  4.000  -2.860 -0.627 H1  A1A48 34 
A1A48 H2  H9  H 0 1 N N N N N N -12.153 -18.940 7.956  4.126  -2.317 1.063  H2  A1A48 35 
A1A48 H3  H10 H 0 1 N N N N N N -14.472 -18.666 7.646  3.705  0.019  0.345  H3  A1A48 36 
A1A48 H4  H11 H 0 1 N N N N N N -14.531 -17.237 8.733  3.579  -0.524 -1.346 H4  A1A48 37 
A1A48 H6  H12 H 0 1 N N N N N N -18.427 -16.348 3.840  -2.787 2.039  -0.470 H6  A1A48 38 
A1A48 H7  H13 H 0 1 N N N N N N -17.865 -17.225 7.655  -1.859 -1.726 0.163  H7  A1A48 39 
A1A48 H5  H14 H 0 1 N Y N Y Y N -12.857 -15.338 5.983  0.684  -2.587 0.291  H5  A1A48 40 
A1A48 H8  H15 H 0 1 N N N N N N -20.133 -17.168 8.819  -3.973 -3.061 0.489  H8  A1A48 41 
A1A48 H15 H16 H 0 1 N N N N N N -11.849 -19.498 11.411 7.597  -2.364 -0.127 H15 A1A48 42 
A1A48 O4  O5  O 0 1 N Y N N Y Y -13.071 -18.218 2.763  4.326  2.719  0.797  O4  A1A48 43 
# 
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 
A1A48 O1  C1  SING N N 1  
A1A48 C1  O2  DOUB N N 2  
A1A48 C1  C2  SING N N 3  
A1A48 C2  C3  SING N N 4  
A1A48 C3  C4  SING N N 5  
A1A48 C4  N1  DOUB N N 6  
A1A48 C4  C5  SING N N 7  
A1A48 C5  N2  DOUB N N 8  
A1A48 N2  C6  SING N N 9  
A1A48 C6  C7  DOUB N Z 10 
A1A48 C7  C8  SING N N 11 
A1A48 C8  C9  DOUB Y N 12 
A1A48 C9  N3  SING Y N 13 
A1A48 N3  C10 SING Y N 14 
A1A48 C10 C11 DOUB Y N 15 
A1A48 C11 C12 SING Y N 16 
A1A48 C12 C13 DOUB Y N 17 
A1A48 C13 C14 SING Y N 18 
A1A48 C14 C15 DOUB Y N 19 
A1A48 C6  C16 SING N N 20 
A1A48 C16 O3  DOUB N N 21 
A1A48 C16 N4  SING N N 22 
A1A48 N4  C17 SING N N 23 
A1A48 C17 C18 SING N N 24 
A1A48 C18 O5  DOUB N N 25 
A1A48 C5  N4  SING N N 26 
A1A48 C8  C15 SING Y N 27 
A1A48 C10 C15 SING Y N 28 
A1A48 C11 H9  SING N N 29 
A1A48 C12 H10 SING N N 30 
A1A48 C13 H11 SING N N 31 
A1A48 C14 H12 SING N N 32 
A1A48 C17 H13 SING N N 33 
A1A48 C17 H14 SING N N 34 
A1A48 C2  H1  SING N N 35 
A1A48 C2  H2  SING N N 36 
A1A48 C3  H3  SING N N 37 
A1A48 C3  H4  SING N N 38 
A1A48 C7  H6  SING N N 39 
A1A48 C9  H7  SING N N 40 
A1A48 N1  H5  SING N N 41 
A1A48 N3  H8  SING N N 42 
A1A48 O1  H15 SING N N 43 
A1A48 C18 O4  SING N N 44 
A1A48 O4  H16 SING N N 45 
# 
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 
A1A48 SMILES           ACDLabs              14.52 "O=C1C(/N=C(C(=N)CCC(=O)O)N1CC(O)=O)=C/c1c[NH]c2ccccc21"                                                                                                         
A1A48 InChI            InChI                1.06  "InChI=1S/C18H16N4O5/c19-12(5-6-15(23)24)17-21-14(18(27)22(17)9-16(25)26)7-10-8-20-13-4-2-1-3-11(10)13/h1-4,7-8,19-20H,5-6,9H2,(H,23,24)(H,25,26)/b14-7-,19-12-" 
A1A48 InChIKey         InChI                1.06  QVDHEUVDWAUECU-OBDXYOGDSA-N                                                                                                                                      
A1A48 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O"                                                                                                         
A1A48 SMILES           CACTVS               3.385 "OC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O"                                                                                                           
A1A48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/CCC(=O)O)\C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O"                                                                                                  
A1A48 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)O)CC(=O)O"                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A48 "SYSTEMATIC NAME" ACDLabs              14.52 "(4Z)-4-{(4Z)-1-(carboxymethyl)-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-4-iminobutanoic acid"        
A1A48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-azanylidene-4-[(4~{Z})-1-(2-hydroxy-2-oxoethyl)-4-(1~{H}-indol-3-ylmethylidene)-5-oxidanylidene-imidazol-2-yl]butanoic 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 
A1A48 "Create component" 2024-09-09 RCSB 
A1A48 "Modify backbone"  2024-09-25 PDBE 
A1A48 "Modify PCM"       2024-09-27 PDBE 
A1A48 "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A48 
_pdbx_chem_comp_pcm.modified_residue_id                "GLU, TRP, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_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      ? 
# 
