data_A1ECL
# 
_chem_comp.id                                    A1ECL 
_chem_comp.name                                  "(2S)-3-[3,5-bis(fluoranyl)phenyl]-2-(methylsulfonylamino)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H11 F2 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-27 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        279.260 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     A1ECL 
_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        9JAN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECL S10 S1  S 0 1 N N N N N N 78.071 114.606 106.307 1.816  -1.557 -0.564 S10 A1ECL 1  
A1ECL O11 O1  O 0 1 N N N N N N 76.965 113.890 105.673 0.910  -1.374 -1.643 O11 A1ECL 2  
A1ECL O12 O2  O 0 1 N N N N N N 77.362 115.775 106.827 1.848  -2.774 0.168  O12 A1ECL 3  
A1ECL C13 C1  C 0 1 N N N N N N 78.815 113.632 107.650 3.493  -1.062 -1.049 C13 A1ECL 4  
A1ECL C   C2  C 0 1 N N N N Y Y 81.357 113.859 105.356 2.464  1.735  0.431  C   A1ECL 5  
A1ECL N   N1  N 0 1 N N N Y Y N 79.260 115.036 105.157 1.358  -0.422 0.551  N   A1ECL 6  
A1ECL O   O3  O 0 1 N N N N Y Y 81.598 114.557 106.303 3.410  1.166  0.920  O   A1ECL 7  
A1ECL F1  F1  F 0 1 N N N N N N 80.531 119.459 103.666 -3.281 -1.900 1.602  F1  A1ECL 8  
A1ECL F2  F2  F 0 1 N N N N N N 84.572 117.042 103.013 -3.941 1.272  -1.855 F2  A1ECL 9  
A1ECL CA  C3  C 0 1 N N S N Y N 80.076 114.035 104.535 1.192  0.977  0.147  CA  A1ECL 10 
A1ECL CB  C4  C 0 1 N N N N N N 80.375 114.548 103.128 0.039  1.602  0.935  CB  A1ECL 11 
A1ECL CG  C5  C 0 1 Y N N N N N 81.111 115.884 103.191 -1.253 0.923  0.558  CG  A1ECL 12 
A1ECL CZ  C6  C 0 1 Y N N N N N 82.543 118.249 103.338 -3.625 -0.324 -0.133 CZ  A1ECL 13 
A1ECL CD1 C7  C 0 1 Y N N N N N 80.443 117.082 103.403 -1.680 -0.187 1.262  CD1 A1ECL 14 
A1ECL CD2 C8  C 0 1 Y N N N N N 82.493 115.872 103.073 -2.012 1.415  -0.487 CD2 A1ECL 15 
A1ECL CE1 C9  C 0 1 Y N N N N N 81.166 118.266 103.471 -2.866 -0.812 0.917  CE1 A1ECL 16 
A1ECL CE2 C10 C 0 1 Y N N N N N 83.211 117.052 103.140 -3.199 0.792  -0.833 CE2 A1ECL 17 
A1ECL H1  H1  H 0 1 N N N N N N 78.039 113.363 108.382 3.878  -1.763 -1.790 H1  A1ECL 18 
A1ECL H2  H2  H 0 1 N N N N N N 79.261 112.716 107.235 3.467  -0.060 -1.476 H2  A1ECL 19 
A1ECL H3  H3  H 0 1 N N N N N N 79.595 114.228 108.146 4.141  -1.067 -0.173 H3  A1ECL 20 
A1ECL H5  H5  H 0 1 N N N Y Y N 79.884 115.668 105.615 1.198  -0.683 1.472  H5  A1ECL 21 
A1ECL H6  H6  H 0 1 N N N N Y N 79.543 113.075 104.473 0.972  1.023  -0.919 H6  A1ECL 22 
A1ECL H7  H7  H 0 1 N N N N N N 79.429 114.681 102.583 0.218  1.476  2.003  H7  A1ECL 23 
A1ECL H8  H8  H 0 1 N N N N N N 81.002 113.814 102.601 -0.027 2.665  0.700  H8  A1ECL 24 
A1ECL H9  H9  H 0 1 N N N N N N 83.099 119.173 103.389 -4.550 -0.811 -0.403 H9  A1ECL 25 
A1ECL H10 H10 H 0 1 N N N N N N 79.369 117.093 103.514 -1.087 -0.568 2.081  H10 A1ECL 26 
A1ECL H11 H11 H 0 1 N N N N N N 83.011 114.936 102.928 -1.680 2.285  -1.033 H11 A1ECL 27 
A1ECL O1  O4  O 0 1 N Y N N Y Y 82.251 112.793 104.926 2.544  3.043  0.140  O1  A1ECL 28 
A1ECL H4  H4  H 0 1 N Y N N Y Y 83.007 112.762 105.501 3.379  3.487  0.340  H4  A1ECL 29 
# 
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 
A1ECL F2  CE2 SING N N 1  
A1ECL CD2 CE2 DOUB Y N 2  
A1ECL CD2 CG  SING Y N 3  
A1ECL CB  CG  SING N N 4  
A1ECL CB  CA  SING N N 5  
A1ECL CE2 CZ  SING Y N 6  
A1ECL CG  CD1 DOUB Y N 7  
A1ECL CZ  CE1 DOUB Y N 8  
A1ECL CD1 CE1 SING Y N 9  
A1ECL CE1 F1  SING N N 10 
A1ECL CA  N   SING N N 11 
A1ECL CA  C   SING N N 12 
A1ECL N   S10 SING N N 13 
A1ECL C   O   DOUB N N 14 
A1ECL O11 S10 DOUB N N 15 
A1ECL S10 O12 DOUB N N 16 
A1ECL S10 C13 SING N N 17 
A1ECL C13 H1  SING N N 18 
A1ECL C13 H2  SING N N 19 
A1ECL C13 H3  SING N N 20 
A1ECL N   H5  SING N N 21 
A1ECL CA  H6  SING N N 22 
A1ECL CB  H7  SING N N 23 
A1ECL CB  H8  SING N N 24 
A1ECL CZ  H9  SING N N 25 
A1ECL CD1 H10 SING N N 26 
A1ECL CD2 H11 SING N N 27 
A1ECL C   O1  SING N N 28 
A1ECL O1  H4  SING N N 29 
# 
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 
A1ECL InChI            InChI                1.06  "InChI=1S/C10H11F2NO4S/c1-18(16,17)13-9(10(14)15)4-6-2-7(11)5-8(12)3-6/h2-3,5,9,13H,4H2,1H3,(H,14,15)/t9-/m0/s1" 
A1ECL InChIKey         InChI                1.06  UXXLXWJYRQANGY-VIFPVBQESA-N                                                                                      
A1ECL SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O"                                                                     
A1ECL SMILES           CACTVS               3.385 "C[S](=O)(=O)N[CH](Cc1cc(F)cc(F)c1)C(O)=O"                                                                       
A1ECL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)O"                                                                       
A1ECL SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NC(Cc1cc(cc(c1)F)F)C(=O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1ECL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-2-(methylsulfonylamino)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 
A1ECL "Create component" 2024-09-27 PDBC 
A1ECL "Modify PCM"       2024-10-04 PDBE 
A1ECL "Modify backbone"  2024-10-04 PDBE 
A1ECL "Initial release"  2025-03-12 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 A1ECL PHE Methylsulfation "Named protein modification" "Amino-acid backbone"   N-terminal ? ? ? ? 
2 A1ECL PHE Fluorination    "Named protein modification" "Amino-acid side chain" N-terminal ? ? ? ? 
# 
