data_UXQ
# 
_chem_comp.id                                    UXQ 
_chem_comp.name                                  "(2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H15 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-26 
_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                        270.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UXQ 
_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        7O07 
_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_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 
UXQ CA  CA  C  0 1 N N S Y N N -22.188 -18.766 1.346  4.424  0.098  0.305  CA  UXQ 1  
UXQ CB  CB  C  0 1 N N N N N N -22.799 -18.180 2.627  3.464  -0.453 -0.752 CB  UXQ 2  
UXQ CG  CG  C  0 1 Y N N N N N -22.862 -19.177 3.759  2.043  -0.215 -0.313 CG  UXQ 3  
UXQ CD1 CD1 C  0 1 Y N N N N N -23.851 -20.149 3.808  1.396  0.954  -0.667 CD1 UXQ 4  
UXQ CE1 CE1 C  0 1 Y N N N N N -23.901 -21.073 4.839  0.091  1.171  -0.264 CE1 UXQ 5  
UXQ O1  O1  O  0 1 N N N N N N -22.174 -24.313 5.581  -4.675 0.560  1.103  O1  UXQ 6  
UXQ O   O   O  0 1 N N N Y N Y -24.206 -19.619 0.361  6.544  0.580  -0.604 O   UXQ 7  
UXQ C10 C10 C  0 1 N N N N N N -20.159 -24.599 6.754  -5.183 -0.508 -0.939 C10 UXQ 8  
UXQ CE2 CE2 C  0 1 Y N N N N N -21.974 -20.075 5.815  0.080  -0.951 0.844  CE2 UXQ 9  
UXQ CD2 CD2 C  0 1 Y N N N N N -21.927 -19.155 4.781  1.384  -1.169 0.440  CD2 UXQ 10 
UXQ C   C   C  0 1 N N N Y N Y -23.081 -19.874 0.785  5.841  -0.248 -0.074 C   UXQ 11 
UXQ CZ  CZ  C  0 1 Y N N N N N -22.958 -21.052 5.856  -0.566 0.220  0.493  CZ  UXQ 12 
UXQ C8  C8  C  0 1 N N N N N N -23.011 -22.048 6.990  -1.987 0.458  0.933  C8  UXQ 13 
UXQ C9  C9  C  0 1 N N N N N N -21.452 -23.866 6.474  -4.238 0.033  0.102  C9  UXQ 14 
UXQ N   N   N  0 1 N N N Y Y N -21.994 -17.700 0.366  4.280  1.558  0.384  N   UXQ 15 
UXQ N2  N2  N  0 1 N N N N N N -21.765 -22.791 7.188  -2.906 -0.068 -0.079 N2  UXQ 16 
UXQ HA  HA  H  0 1 N N N Y N N -21.212 -19.205 1.600  4.189  -0.344 1.273  HA  UXQ 17 
UXQ HB3 HB3 H  0 1 N N N N N N -22.187 -17.324 2.947  3.641  0.054  -1.702 HB3 UXQ 18 
UXQ H1  H1  H  0 1 N N N N N N -23.820 -17.838 2.404  3.633  -1.523 -0.874 H1  UXQ 19 
UXQ HD1 HD1 H  0 1 N N N N N N -24.596 -20.186 3.027  1.909  1.697  -1.259 HD1 UXQ 20 
UXQ HE1 HE1 H  0 1 N N N N N N -24.683 -21.818 4.851  -0.414 2.085  -0.541 HE1 UXQ 21 
UXQ HE2 HE2 H  0 1 N N N N N N -21.234 -20.031 6.601  -0.434 -1.694 1.436  HE2 UXQ 22 
UXQ HD2 HD2 H  0 1 N N N N N N -21.148 -18.407 4.771  1.888  -2.084 0.713  HD2 UXQ 23 
UXQ H2  H   H  0 1 N Y N Y Y N -21.408 -16.990 0.757  4.493  1.990  -0.502 H   UXQ 24 
UXQ H   H2  H  0 1 N N N Y Y N -21.561 -18.076 -0.454 3.356  1.813  0.699  H2  UXQ 25 
UXQ CL1 CL1 CL 0 0 N Y N N N N -19.523 -25.707 5.530  -6.884 -0.224 -0.413 CL1 UXQ 26 
UXQ OXT OXT O  0 1 N Y N Y N Y -22.456 -21.155 0.799  6.322  -1.475 0.176  OXT UXQ 27 
UXQ HXT HXT H  0 1 N Y N Y N Y -23.046 -21.800 0.425  7.237  -1.650 -0.085 HXT UXQ 28 
UXQ H3  H3  H  0 1 N N N N N N -19.387 -23.836 6.931  -5.007 -0.001 -1.888 H3  UXQ 29 
UXQ H4  H4  H  0 1 N N N N N N -20.312 -25.185 7.672  -5.015 -1.578 -1.062 H4  UXQ 30 
UXQ H5  H5  H  0 1 N N N N N N -23.241 -21.504 7.918  -2.163 -0.049 1.882  H5  UXQ 31 
UXQ H6  H6  H  0 1 N N N N N N -23.814 -22.769 6.780  -2.156 1.528  1.056  H6  UXQ 32 
UXQ H7  H7  H  0 1 N N N N N N -21.124 -22.477 7.889  -2.556 -0.490 -0.879 H7  UXQ 33 
# 
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 
UXQ O   C   DOUB N N 1  
UXQ N   CA  SING N N 2  
UXQ C   CA  SING N N 3  
UXQ CA  CB  SING N N 4  
UXQ CB  CG  SING N N 5  
UXQ CG  CD1 DOUB Y N 6  
UXQ CG  CD2 SING Y N 7  
UXQ CD1 CE1 SING Y N 8  
UXQ CD2 CE2 DOUB Y N 9  
UXQ CE1 CZ  DOUB Y N 10 
UXQ O1  C9  DOUB N N 11 
UXQ CE2 CZ  SING Y N 12 
UXQ CZ  C8  SING N N 13 
UXQ C9  C10 SING N N 14 
UXQ C9  N2  SING N N 15 
UXQ C8  N2  SING N N 16 
UXQ CA  HA  SING N N 17 
UXQ CB  HB3 SING N N 18 
UXQ CB  H1  SING N N 19 
UXQ CD1 HD1 SING N N 20 
UXQ CE1 HE1 SING N N 21 
UXQ CE2 HE2 SING N N 22 
UXQ CD2 HD2 SING N N 23 
UXQ N   H2  SING N N 24 
UXQ N   H   SING N N 25 
UXQ C10 CL1 SING N N 26 
UXQ C   OXT SING N N 27 
UXQ OXT HXT SING N N 28 
UXQ C10 H3  SING N N 29 
UXQ C10 H4  SING N N 30 
UXQ C8  H5  SING N N 31 
UXQ C8  H6  SING N N 32 
UXQ N2  H7  SING N N 33 
# 
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 
UXQ InChI            InChI                1.03    "InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)5-10(14)12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1" 
UXQ InChIKey         InChI                1.03    RWUOHIWHSADJQS-JTQLQIEISA-N                                                                                             
UXQ SMILES_CANONICAL CACTVS               3.385   "N[C@@H](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O"                                                                                  
UXQ SMILES           CACTVS               3.385   "N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O"                                                                                    
UXQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@@H](C(=O)O)N)CNC(=O)CCl"                                                                                  
UXQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(C(=O)O)N)CNC(=O)CCl"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UXQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]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 
UXQ "Create component"    2021-03-26 PDBE 
UXQ "Modify linking type" 2021-10-07 PDBE 
UXQ "Initial release"     2021-10-13 RCSB 
UXQ "Modify backbone"     2023-11-03 PDBE 
UXQ "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UXQ 
_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" 
_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      ? 
# 
