data_A1CCQ
# 
_chem_comp.id                                    A1CCQ 
_chem_comp.name                                  "(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-14 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        196.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCQ 
_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        9OLA 
_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 
A1CCQ N   N1  N 0 1 N N N Y Y N 0.387  -1.851 -2.514 -1.436 1.404  0.127  N   A1CCQ 1  
A1CCQ CA  C1  C 0 1 N N S N Y N 1.734  -1.609 -1.977 -1.614 -0.014 -0.212 CA  A1CCQ 2  
A1CCQ C   C2  C 0 1 N N N N Y Y 2.613  -0.801 -2.923 -3.059 -0.399 -0.024 C   A1CCQ 3  
A1CCQ O   O1  O 0 1 N N N N Y Y 2.435  -0.830 -4.143 -3.859 0.424  0.354  O   A1CCQ 4  
A1CCQ CB  C3  C 0 1 N N N N N N 2.316  -3.010 -1.761 -0.735 -0.870 0.703  CB  A1CCQ 5  
A1CCQ CG  C4  C 0 1 Y N N N N N 1.597  -3.809 -0.693 0.716  -0.573 0.427  CG  A1CCQ 6  
A1CCQ CD1 C5  C 0 1 Y N N N N N 1.828  -3.565 0.655  1.361  0.428  1.130  CD1 A1CCQ 7  
A1CCQ CD2 C6  C 0 1 Y N N N N N 0.690  -4.807 -1.032 1.402  -1.306 -0.524 CD2 A1CCQ 8  
A1CCQ CE1 C7  C 0 1 Y N N N N N 1.181  -4.294 1.633  2.692  0.703  0.879  CE1 A1CCQ 9  
A1CCQ CE2 C8  C 0 1 Y N N N N N 0.038  -5.537 -0.061 2.733  -1.035 -0.778 CE2 A1CCQ 10 
A1CCQ CZ  C9  C 0 1 Y N N N N N 0.286  -5.277 1.269  3.381  -0.027 -0.079 CZ  A1CCQ 11 
A1CCQ OH  O2  O 0 1 N N N N N N -0.360 -6.008 2.240  4.690  0.240  -0.326 OH  A1CCQ 12 
A1CCQ NM  N2  N 0 1 N N N N N N 0.253  -2.845 -3.541 -1.632 2.247  -1.041 NM  A1CCQ 13 
A1CCQ H   H1  H 0 1 N N N Y Y N 0.054  -0.986 -2.889 -0.531 1.566  0.543  H   A1CCQ 14 
A1CCQ HA  H2  H 0 1 N N N N Y N 1.667  -1.091 -1.009 -1.326 -0.179 -1.250 HA  A1CCQ 15 
A1CCQ HB3 H4  H 0 1 N N N N N N 2.253  -3.563 -2.710 -0.962 -0.641 1.744  HB3 A1CCQ 16 
A1CCQ H1  H5  H 0 1 N N N N N N 3.371  -2.907 -1.466 -0.932 -1.925 0.512  H1  A1CCQ 17 
A1CCQ HD1 H6  H 0 1 N N N N N N 2.525  -2.792 0.943  0.824  0.996  1.875  HD1 A1CCQ 18 
A1CCQ HD2 H7  H 0 1 N N N N N N 0.493  -5.014 -2.074 0.898  -2.090 -1.069 HD2 A1CCQ 19 
A1CCQ HE1 H8  H 0 1 N N N N N N 1.375  -4.095 2.677  3.195  1.485  1.428  HE1 A1CCQ 20 
A1CCQ HE2 H9  H 0 1 N N N N N N -0.664 -6.309 -0.342 3.269  -1.608 -1.521 HE2 A1CCQ 21 
A1CCQ HH  H10 H 0 1 N N N N N N -0.083 -5.710 3.098  4.832  0.900  -1.019 HH  A1CCQ 22 
A1CCQ HM2 H11 H 0 1 N N N N N N -0.706 -2.912 -3.818 -1.510 3.221  -0.809 HM2 A1CCQ 23 
A1CCQ HM1 H12 H 0 1 N N N N N N 0.810  -2.586 -4.330 -1.014 1.974  -1.791 HM1 A1CCQ 24 
A1CCQ OXT O3  O 0 1 N Y N N Y Y 3.551  -0.069 -2.347 -3.457 -1.656 -0.275 OXT A1CCQ 25 
A1CCQ HXT H13 H 0 1 N Y N N Y Y 4.036  0.405  -3.012 -4.393 -1.855 -0.140 HXT A1CCQ 26 
# 
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 
A1CCQ O   C   DOUB N N 1  
A1CCQ NM  N   SING N N 2  
A1CCQ C   CA  SING N N 3  
A1CCQ N   CA  SING N N 4  
A1CCQ CA  CB  SING N N 5  
A1CCQ CB  CG  SING N N 6  
A1CCQ CD2 CG  DOUB Y N 7  
A1CCQ CD2 CE2 SING Y N 8  
A1CCQ CG  CD1 SING Y N 9  
A1CCQ CE2 CZ  DOUB Y N 10 
A1CCQ CD1 CE1 DOUB Y N 11 
A1CCQ CZ  CE1 SING Y N 12 
A1CCQ CZ  OH  SING N N 13 
A1CCQ N   H   SING N N 14 
A1CCQ CA  HA  SING N N 15 
A1CCQ CB  HB3 SING N N 16 
A1CCQ CB  H1  SING N N 17 
A1CCQ CD1 HD1 SING N N 18 
A1CCQ CD2 HD2 SING N N 19 
A1CCQ CE1 HE1 SING N N 20 
A1CCQ CE2 HE2 SING N N 21 
A1CCQ OH  HH  SING N N 22 
A1CCQ NM  HM2 SING N N 23 
A1CCQ NM  HM1 SING N N 24 
A1CCQ C   OXT SING N N 25 
A1CCQ OXT HXT SING N N 26 
# 
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 
A1CCQ SMILES           ACDLabs              14.52   "Oc1ccc(CC(NN)C(=O)O)cc1"                                                                         
A1CCQ InChI            InChI                1.06    "InChI=1S/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14)/t8-/m0/s1" 
A1CCQ InChIKey         InChI                1.06    XJPHGGXFBWOHFL-QMMMGPOBSA-N                                                                       
A1CCQ SMILES_CANONICAL CACTVS               3.385   "NN[C@@H](Cc1ccc(O)cc1)C(O)=O"                                                                    
A1CCQ SMILES           CACTVS               3.385   "NN[CH](Cc1ccc(O)cc1)C(O)=O"                                                                      
A1CCQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@@H](C(=O)O)NN)O"                                                                    
A1CCQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(C(=O)O)NN)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 
A1CCQ "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoic acid"  
A1CCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-diazanyl-3-(4-hydroxyphenyl)propanoic 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 
A1CCQ "Create component" 2025-05-14 RCSB 
A1CCQ "Modify PCM"       2025-05-20 RCSB 
A1CCQ "Modify atom id"   2025-11-26 RCSB 
A1CCQ "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CCQ 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               Amination 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid 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      ? 
# 
