data_CQ2
# 
_chem_comp.id                                    CQ2 
_chem_comp.name                                  "{(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-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                               "C15 H18 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               "GLY, TYR, GLY" 
_chem_comp.pdbx_synonyms                         "PEPTIDE DERIVED CHROMOPHORE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-21 
_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                        318.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CQ2 
_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        4J89 
_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_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 
CQ2 CG1  CG1 C 0 1 N N N N N N -23.946 12.298 0.500  -2.221 4.030  -0.496 CG1 CQ2 1  
CQ2 CB1  CB1 C 0 1 N N R N N N -22.750 11.472 0.938  -1.723 2.637  -0.887 CB1 CQ2 2  
CQ2 OG1  OG1 O 0 1 N N N N N N -23.214 10.431 1.806  -0.366 2.722  -1.327 OG1 CQ2 3  
CQ2 CA1  CA1 C 0 1 N N R Y N N -22.080 10.879 -0.302 -1.808 1.706  0.324  CA1 CQ2 4  
CQ2 N1   N1  N 0 1 N N N Y Y N -23.068 10.121 -1.101 -1.071 2.297  1.449  N1  CQ2 5  
CQ2 C1   C1  C 0 1 N N N Y N N -20.950 9.939  0.059  -1.205 0.370  -0.026 C1  CQ2 6  
CQ2 N2   N2  N 0 1 N N N Y N N -20.876 9.209  1.161  0.060  0.097  0.051  N2  CQ2 7  
CQ2 N3   N3  N 0 1 N N N Y N N -19.910 9.633  -0.710 -1.921 -0.710 -0.458 N3  CQ2 8  
CQ2 CA3  CA3 C 0 1 N N N Y N N -19.187 9.742  -1.976 -3.372 -0.753 -0.656 CA3 CQ2 9  
CQ2 C3   C3  C 0 1 N N N Y N Y -20.037 10.771 -2.638 -4.040 -1.197 0.620  C3  CQ2 10 
CQ2 O3   O3  O 0 1 N N N Y N Y -18.688 11.309 -3.372 -3.372 -1.452 1.594  O3  CQ2 11 
CQ2 C2   C2  C 0 1 N N N Y N N -19.289 8.544  -0.156 -1.063 -1.731 -0.676 C2  CQ2 12 
CQ2 O2   O2  O 0 1 N N N Y N N -17.977 8.214  -0.702 -1.332 -2.853 -1.067 O2  CQ2 13 
CQ2 CA2  CA2 C 0 1 N N N Y N N -19.689 8.549  1.093  0.267  -1.198 -0.337 CA2 CQ2 14 
CQ2 CB2  CB2 C 0 1 N N N N N N -19.284 7.567  1.895  1.472  -1.866 -0.398 CB2 CQ2 15 
CQ2 CG2  CG2 C 0 1 Y N N N N N -19.653 7.099  3.140  2.720  -1.150 -0.132 CG2 CQ2 16 
CQ2 CD2  CD2 C 0 1 Y N N N N N -18.842 6.123  3.720  2.687  0.182  0.308  CD2 CQ2 17 
CQ2 CE2  CE2 C 0 1 Y N N N N N -19.160 5.600  4.944  3.855  0.846  0.555  CE2 CQ2 18 
CQ2 CZ   CZ  C 0 1 Y N N N N N -20.298 6.053  5.621  5.077  0.203  0.371  CZ  CQ2 19 
CQ2 NH   NH  N 0 1 N N N N N N -20.598 5.541  6.836  6.262  0.883  0.624  NH  CQ2 20 
CQ2 CE1  CE1 C 0 1 Y N N N N N -21.124 6.989  5.038  5.115  -1.119 -0.067 CE1 CQ2 21 
CQ2 CD1  CD1 C 0 1 Y N N N N N -20.802 7.536  3.806  3.953  -1.794 -0.310 CD1 CQ2 22 
CQ2 H1   H1  H 0 1 N N N N N N -24.437 12.731 1.384  -2.160 4.693  -1.359 H1  CQ2 23 
CQ2 H12  H2  H 0 1 N N N N N N -23.609 13.107 -0.165 -3.256 3.964  -0.160 H2  CQ2 24 
CQ2 H3   H3  H 0 1 N N N N N N -24.659 11.655 -0.037 -1.602 4.424  0.310  H3  CQ2 25 
CQ2 H4   H4  H 0 1 N N N N N N -22.032 12.120 1.462  -2.342 2.243  -1.693 H4  CQ2 26 
CQ2 H5   H5  H 0 1 N N N N N N -23.627 10.816 2.570  0.243  3.066  -0.660 H5  CQ2 27 
CQ2 HA1  H6  H 0 1 N N N Y N N -21.676 11.702 -0.910 -2.853 1.570  0.605  H6  CQ2 28 
CQ2 H    H7  H 0 1 N N N Y Y N -23.826 10.723 -1.352 -0.100 2.433  1.213  H7  CQ2 29 
CQ2 H2   H8  H 0 1 N Y N Y Y N -22.630 9.773  -1.930 -1.496 3.163  1.744  H8  CQ2 30 
CQ2 HA31 H13 H 0 1 N N N Y N N -19.181 8.792  -2.531 -3.731 0.239  -0.928 H13 CQ2 31 
CQ2 HA32 H14 H 0 1 N N N Y N N -18.153 10.090 -1.833 -3.609 -1.457 -1.454 H14 CQ2 32 
CQ2 OXT  O1  O 0 1 N Y N Y N Y -20.671 11.424 -2.076 -5.377 -1.310 0.674  O1  CQ2 33 
CQ2 H20  H20 H 0 1 N N N N N N -18.470 6.999  1.469  1.494  -2.918 -0.643 H20 CQ2 34 
CQ2 H21  H21 H 0 1 N N N N N N -17.960 5.779  3.201  1.740  0.682  0.451  H21 CQ2 35 
CQ2 H22  H22 H 0 1 N N N N N N -18.534 4.839  5.387  3.830  1.871  0.894  H22 CQ2 36 
CQ2 H23  H23 H 0 1 N N N N N N -21.434 5.967  7.181  6.238  1.804  0.928  H23 CQ2 37 
CQ2 H24  H24 H 0 1 N N N N N N -20.735 4.554  6.757  7.114  0.438  0.495  H24 CQ2 38 
CQ2 H25  H25 H 0 1 N N N N N N -22.027 7.298  5.544  6.065  -1.613 -0.208 H25 CQ2 39 
CQ2 H26  H26 H 0 1 N N N N N N -21.433 8.293  3.364  3.984  -2.820 -0.645 H26 CQ2 40 
CQ2 HXT  H9  H 0 1 N Y N Y N Y -20.314 12.304 -2.093 -5.759 -1.598 1.513  H9  CQ2 41 
# 
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 
CQ2 O3  C3   DOUB N N 1  
CQ2 C3  CA3  SING N N 2  
CQ2 CA3 N3   SING N N 3  
CQ2 N1  CA1  SING N N 4  
CQ2 N3  C2   SING N N 5  
CQ2 N3  C1   SING N N 6  
CQ2 O2  C2   DOUB N N 7  
CQ2 CA1 C1   SING N N 8  
CQ2 CA1 CB1  SING N N 9  
CQ2 C2  CA2  SING N N 10 
CQ2 C1  N2   DOUB N N 11 
CQ2 CG1 CB1  SING N N 12 
CQ2 CB1 OG1  SING N N 13 
CQ2 CA2 N2   SING N N 14 
CQ2 CA2 CB2  DOUB N Z 15 
CQ2 CB2 CG2  SING N N 16 
CQ2 CG2 CD2  DOUB Y N 17 
CQ2 CG2 CD1  SING Y N 18 
CQ2 CD2 CE2  SING Y N 19 
CQ2 CD1 CE1  DOUB Y N 20 
CQ2 CE2 CZ   DOUB Y N 21 
CQ2 CE1 CZ   SING Y N 22 
CQ2 CZ  NH   SING N N 23 
CQ2 CG1 H1   SING N N 24 
CQ2 CG1 H12  SING N N 25 
CQ2 CG1 H3   SING N N 26 
CQ2 CB1 H4   SING N N 27 
CQ2 OG1 H5   SING N N 28 
CQ2 CA1 HA1  SING N N 29 
CQ2 N1  H    SING N N 30 
CQ2 N1  H2   SING N N 31 
CQ2 CA3 HA31 SING N N 32 
CQ2 CA3 HA32 SING N N 33 
CQ2 C3  OXT  SING N N 34 
CQ2 CB2 H20  SING N N 35 
CQ2 CD2 H21  SING N N 36 
CQ2 CE2 H22  SING N N 37 
CQ2 NH  H23  SING N N 38 
CQ2 NH  H24  SING N N 39 
CQ2 CE1 H25  SING N N 40 
CQ2 CD1 H26  SING N N 41 
CQ2 OXT HXT  SING N N 42 
# 
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 
CQ2 SMILES           ACDLabs              12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(N)cc2"                                                                                             
CQ2 InChI            InChI                1.03  "InChI=1S/C15H18N4O4/c1-8(20)13(17)14-18-11(15(23)19(14)7-12(21)22)6-9-2-4-10(16)5-3-9/h2-6,8,13,20H,7,16-17H2,1H3,(H,21,22)/t8-,13+/m1/s1" 
CQ2 InChIKey         InChI                1.03  HNVLCUZQPYOAQU-OQPBUACISA-N                                                                                                                 
CQ2 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(N)cc2)C(=O)N1CC(O)=O"                                                                                    
CQ2 SMILES           CACTVS               3.370 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(N)cc2)C(=O)N1CC(O)=O"                                                                                         
CQ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N)/C(=O)N1CC(=O)O)N)O"                                                                                   
CQ2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(C1=NC(=Cc2ccc(cc2)N)C(=O)N1CC(=O)O)N)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 
CQ2 "SYSTEMATIC NAME" ACDLabs              12.01 "{(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"           
CQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4Z)-4-[(4-aminophenyl)methylidene]-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-5-oxidanylidene-imidazol-1-yl]ethanoic 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 
CQ2 "Create component" 2013-02-21 RCSB 
CQ2 "Initial release"  2013-06-26 RCSB 
CQ2 "Modify synonyms"  2020-06-05 PDBE 
CQ2 "Modify backbone"  2023-11-03 PDBE 
CQ2 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      CQ2 
_pdbx_chem_comp_synonyms.name         "PEPTIDE DERIVED CHROMOPHORE" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CQ2 
_pdbx_chem_comp_pcm.modified_residue_id                "GLY, 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      ? 
# 
