data_A1BE5
# 
_chem_comp.id                                    A1BE5 
_chem_comp.name                                  "{(4E)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               "ALA, TYR, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-03 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        289.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE5 
_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        8UL0 
_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 
A1BE5 CE2  C1  C 0 1 Y N N N N N -1.143  4.299  -19.534 4.767  0.820  0.333  CE2  A1BE5 1  
A1BE5 CE1  C2  C 0 1 Y N N N N N -3.266  3.213  -19.906 3.578  -1.059 -0.603 CE1  A1BE5 2  
A1BE5 CD1  C3  C 0 1 Y N N N N N -3.863  4.451  -20.016 2.437  -0.305 -0.685 CD1  A1BE5 3  
A1BE5 CD2  C4  C 0 1 Y N N N N N -1.742  5.526  -19.658 3.632  1.585  0.255  CD2  A1BE5 4  
A1BE5 CB2  C5  C 0 1 N N N N N N -3.713  6.924  -19.965 1.234  1.842  -0.342 CB2  A1BE5 5  
A1BE5 CB1  C6  C 0 1 N N N N N N -6.204  11.328 -19.705 -4.164 0.972  -1.265 CB1  A1BE5 6  
A1BE5 CA1  C7  C 0 1 N N S N Y N -7.060  10.194 -19.156 -3.616 1.307  0.124  CA1  A1BE5 7  
A1BE5 N1   N1  N 0 1 N N N Y Y N -7.210  10.349 -17.708 -3.848 2.729  0.411  N1   A1BE5 8  
A1BE5 C1   C8  C 0 1 N N N N Y N -6.468  8.865  -19.356 -2.137 1.021  0.163  C1   A1BE5 9  
A1BE5 N2   N2  N 0 1 N N N N Y N -5.230  8.779  -19.715 -1.221 1.854  -0.221 N2   A1BE5 10 
A1BE5 N3   N3  N 0 1 N N N N Y N -7.075  7.655  -19.088 -1.590 -0.147 0.614  N3   A1BE5 11 
A1BE5 CA3  C9  C 0 1 N N N N Y N -8.389  7.483  -18.474 -2.334 -1.301 1.126  CA3  A1BE5 12 
A1BE5 C3   C10 C 0 1 N N N N Y Y -9.417  6.763  -19.330 -2.657 -2.235 -0.011 C3   A1BE5 13 
A1BE5 O3   O1  O 0 1 N N N N Y Y -10.452 6.331  -18.844 -2.302 -1.965 -1.134 O3   A1BE5 14 
A1BE5 C2   C11 C 0 1 N N N N Y N -6.165  6.669  -19.314 -0.246 -0.057 0.507  C2   A1BE5 15 
A1BE5 O2   O2  O 0 1 N N N N Y N -6.405  5.484  -19.124 0.578  -0.901 0.811  O2   A1BE5 16 
A1BE5 CA2  C12 C 0 1 N N N N Y N -4.929  7.416  -19.698 0.009  1.282  -0.052 CA2  A1BE5 17 
A1BE5 CG2  C13 C 0 1 Y N N N N N -3.127  5.621  -19.837 2.450  1.030  -0.256 CG2  A1BE5 18 
A1BE5 CZ   C14 C 0 1 Y N N N N N -1.907  3.138  -19.655 4.748  -0.503 -0.094 CZ   A1BE5 19 
A1BE5 OH   O3  O 0 1 N N N N N N -1.336  1.918  -19.531 5.875  -1.255 -0.015 OH   A1BE5 20 
A1BE5 OXT  O4  O 0 1 N Y N N Y Y -9.331  6.923  -20.783 -3.339 -3.367 0.224  OXT  A1BE5 21 
A1BE5 HE2  H1  H 0 1 N N N N N N -0.082  4.231  -19.343 5.679  1.247  0.722  HE2  A1BE5 22 
A1BE5 HE1  H2  H 0 1 N N N N N N -3.852  2.312  -20.014 3.569  -2.088 -0.932 HE1  A1BE5 23 
A1BE5 HD1  H3  H 0 1 N N N N N N -4.917  4.515  -20.244 1.530  -0.737 -1.080 HD1  A1BE5 24 
A1BE5 HD2  H4  H 0 1 N N N N N N -1.142  6.423  -19.617 3.648  2.612  0.588  HD2  A1BE5 25 
A1BE5 HB2  H5  H 0 1 N N N N N N -3.031  7.662  -20.359 1.297  2.881  -0.633 HB2  A1BE5 26 
A1BE5 HB12 H6  H 0 0 N N N N N N -6.092  11.210 -20.793 -3.992 -0.083 -1.479 HB12 A1BE5 27 
A1BE5 HB13 H7  H 0 0 N N N N N N -6.689  12.291 -19.489 -5.234 1.179  -1.294 HB13 A1BE5 28 
A1BE5 HB11 H8  H 0 0 N N N N N N -5.212  11.302 -19.230 -3.656 1.582  -2.013 HB11 A1BE5 29 
A1BE5 HA1  H9  H 0 1 N N N N Y N -8.049  10.232 -19.636 -4.124 0.698  0.871  HA1  A1BE5 30 
A1BE5 H    H10 H 0 1 N N N Y Y N -7.612  11.243 -17.508 -4.833 2.946  0.391  H    A1BE5 31 
A1BE5 H2   H12 H 0 1 N Y N Y Y N -7.807  9.629  -17.356 -3.438 2.990  1.296  H2   A1BE5 32 
A1BE5 HA31 H13 H 0 0 N N N N Y N -8.257  6.908  -17.545 -1.728 -1.824 1.866  HA31 A1BE5 33 
A1BE5 HA32 H14 H 0 0 N N N N Y N -8.785  8.481  -18.234 -3.259 -0.959 1.590  HA32 A1BE5 34 
A1BE5 HH   H15 H 0 1 N N N N N N -1.998  1.245  -19.641 5.971  -1.732 0.820  HH   A1BE5 35 
A1BE5 HXT  H16 H 0 1 N Y N N Y Y -10.149 6.650  -21.181 -3.522 -3.935 -0.537 HXT  A1BE5 36 
# 
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 
A1BE5 CA1 N1   SING N N 1  
A1BE5 N3  CA3  SING N N 2  
A1BE5 CA3 C3   SING N N 3  
A1BE5 C3  O3   DOUB N N 4  
A1BE5 C2  O2   DOUB N N 5  
A1BE5 N3  C2   SING N N 6  
A1BE5 C1  N3   SING N N 7  
A1BE5 CA1 C1   SING N N 8  
A1BE5 CB1 CA1  SING N N 9  
A1BE5 C2  CA2  SING N N 10 
A1BE5 C1  N2   DOUB N N 11 
A1BE5 N2  CA2  SING N N 12 
A1BE5 CB2 CA2  DOUB N E 13 
A1BE5 CB2 CG2  SING N N 14 
A1BE5 CD2 CG2  SING Y N 15 
A1BE5 CE2 CD2  DOUB Y N 16 
A1BE5 CD1 CG2  DOUB Y N 17 
A1BE5 CE2 CZ   SING Y N 18 
A1BE5 CE1 CD1  SING Y N 19 
A1BE5 CE1 CZ   DOUB Y N 20 
A1BE5 CZ  OH   SING N N 21 
A1BE5 C3  OXT  SING N N 22 
A1BE5 CE2 HE2  SING N N 23 
A1BE5 CE1 HE1  SING N N 24 
A1BE5 CD1 HD1  SING N N 25 
A1BE5 CD2 HD2  SING N N 26 
A1BE5 CB2 HB2  SING N N 27 
A1BE5 CB1 HB12 SING N N 28 
A1BE5 CB1 HB13 SING N N 29 
A1BE5 CB1 HB11 SING N N 30 
A1BE5 CA1 HA1  SING N N 31 
A1BE5 N1  H    SING N N 32 
A1BE5 N1  H2   SING N N 33 
A1BE5 CA3 HA31 SING N N 34 
A1BE5 CA3 HA32 SING N N 35 
A1BE5 OH  HH   SING N N 36 
A1BE5 OXT HXT  SING 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 
A1BE5 SMILES           ACDLabs              14.52   "O=C1C(\N=C(C(C)N)N1CC(O)=O)=C/c1ccc(O)cc1"                                                                                        
A1BE5 InChI            InChI                1.06    "InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6+/t8-/m0/s1" 
A1BE5 InChIKey         InChI                1.06    UMPNJELZAAOGQG-KIFNTFBYSA-N                                                                                                        
A1BE5 SMILES_CANONICAL CACTVS               3.385   "C[C@H](N)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                    
A1BE5 SMILES           CACTVS               3.385   "C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                       
A1BE5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](C1=N/C(=C/c2ccc(cc2)O)/C(=O)N1CC(=O)O)N"                                                                                  
A1BE5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N"                                                                                          
# 
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 
A1BE5 "SYSTEMATIC NAME" ACDLabs              14.52   "{(4E)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"       
A1BE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(4~{E})-2-[(1~{S})-1-azanylethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BE5 
_pdbx_chem_comp_pcm.modified_residue_id                "ALA, TYR, 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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BE5 "Create component"      2024-11-03 RCSB 
A1BE5 "Modify PCM"            2024-11-11 RCSB 
A1BE5 "Modify parent residue" 2024-11-11 RCSB 
A1BE5 "Initial release"       2024-11-27 RCSB 
# 
