data_ZLF
# 
_chem_comp.id                                    ZLF 
_chem_comp.name                                  "S-(1-FLUORO-3,5-DIMETHYLBENZENE)-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H14 F N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        243.298 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     ZLF 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ZLF C1   C1   C 0 1 N N N N N N -4.967 -1.129 -0.292 4.513  2.493  0.646  C1   ZLF 1  
ZLF C2   C2   C 0 1 Y N N N N N -3.793 -0.272 0.096  3.791  1.238  0.226  C2   ZLF 2  
ZLF C3   C3   C 0 1 Y N N N N N -3.994 1.039  0.538  4.435  0.017  0.291  C3   ZLF 3  
ZLF C4   C4   C 0 1 Y N N N N N -2.903 1.804  0.887  3.771  -1.136 -0.095 C4   ZLF 4  
ZLF F1   F1   F 0 1 N N N N N N -3.108 3.083  1.318  4.399  -2.330 -0.031 F1   ZLF 5  
ZLF C5   C5   C 0 1 Y N N N N N -1.613 1.326  0.818  2.464  -1.063 -0.545 C5   ZLF 6  
ZLF C6   C6   C 0 1 Y N N N N N -1.396 0.022  0.380  1.823  0.159  -0.609 C6   ZLF 7  
ZLF C7   C7   C 0 1 N N N N N N 0.003  -0.533 0.292  0.400  0.238  -1.099 C7   ZLF 8  
ZLF SG   SG   S 0 1 N N N N N N 0.730  -0.367 -1.368 -0.734 0.059  0.305  SG   ZLF 9  
ZLF CB   CB   C 0 1 N N N N N N 2.438  -0.876 -1.052 -2.369 0.179  -0.473 CB   ZLF 10 
ZLF CA   CA   C 0 1 N N R N Y N 3.303  0.216  -0.423 -3.454 0.044  0.598  CA   ZLF 11 
ZLF N    N    N 0 1 N N N Y Y N 3.395  1.391  -1.290 -3.324 -1.258 1.265  N    ZLF 12 
ZLF C    C    C 0 1 N N N N Y Y 4.678  -0.337 -0.073 -4.812 0.144  -0.048 C    ZLF 13 
ZLF OXT  OXT  O 0 1 N Y N N Y Y 5.389  -0.631 -1.137 -5.319 1.346  -0.363 OXT  ZLF 14 
ZLF O    O    O 0 1 N N N N Y Y 5.062  -0.484 1.066  -5.444 -0.859 -0.283 O    ZLF 15 
ZLF C11  C11  C 0 1 Y N N N N N -2.492 -0.763 0.023  2.484  1.309  -0.219 C11  ZLF 16 
ZLF H1   H1   H 0 1 N N N N N N -5.180 -0.997 -1.363 5.025  2.923  -0.215 H1   ZLF 17 
ZLF H201 H201 H 0 0 N N N N N N -4.732 -2.185 -0.092 3.793  3.212  1.036  H201 ZLF 18 
ZLF H3   H3   H 0 1 N N N N N N -5.848 -0.832 0.296  5.241  2.251  1.419  H3   ZLF 19 
ZLF H4   H4   H 0 1 N N N N N N -4.992 1.447  0.605  5.455  -0.038 0.642  H4   ZLF 20 
ZLF H5   H5   H 0 1 N N N N N N -0.781 1.954  1.100  1.946  -1.962 -0.846 H5   ZLF 21 
ZLF H6   H6   H 0 1 N N N N N N 0.640  0.006  1.009  0.234  1.203  -1.579 H6   ZLF 22 
ZLF H7   H7   H 0 1 N N N N N N -0.026 -1.600 0.557  0.218  -0.561 -1.818 H7   ZLF 23 
ZLF HB2  HB2  H 0 1 N N N N N N 2.422  -1.740 -0.371 -2.465 1.145  -0.968 HB2  ZLF 24 
ZLF HB3  HB3  H 0 1 N N N N N N 2.894  -1.171 -2.008 -2.481 -0.619 -1.207 HB3  ZLF 25 
ZLF HA   HA   H 0 1 N N N N Y N 2.819  0.519  0.517  -3.341 0.842  1.332  HA   ZLF 26 
ZLF H    H    H 0 1 N N N Y Y N 3.966  2.085  -0.852 -3.988 -1.345 2.020  H    ZLF 27 
ZLF H2   H2   H 0 1 N Y N Y Y N 3.802  1.129  -2.165 -3.424 -2.015 0.606  H2   ZLF 28 
ZLF HXT  HXT  H 0 1 N Y N N Y Y 6.235  -0.970 -0.869 -6.193 1.359  -0.776 HXT  ZLF 29 
ZLF H14  H14  H 0 1 N N N N N N -2.328 -1.775 -0.318 1.981  2.263  -0.266 H14  ZLF 30 
# 
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 
ZLF C1  C2   SING N N 1  
ZLF C2  C3   DOUB Y N 2  
ZLF C3  C4   SING Y N 3  
ZLF C4  F1   SING N N 4  
ZLF C4  C5   DOUB Y N 5  
ZLF C5  C6   SING Y N 6  
ZLF C6  C7   SING N N 7  
ZLF C7  SG   SING N N 8  
ZLF SG  CB   SING N N 9  
ZLF CB  CA   SING N N 10 
ZLF CA  N    SING N N 11 
ZLF CA  C    SING N N 12 
ZLF C   OXT  SING N N 13 
ZLF C   O    DOUB N N 14 
ZLF C6  C11  DOUB Y N 15 
ZLF C2  C11  SING Y N 16 
ZLF C1  H1   SING N N 17 
ZLF C1  H201 SING N N 18 
ZLF C1  H3   SING N N 19 
ZLF C3  H4   SING N N 20 
ZLF C5  H5   SING N N 21 
ZLF C7  H6   SING N N 22 
ZLF C7  H7   SING N N 23 
ZLF CB  HB2  SING N N 24 
ZLF CB  HB3  SING N N 25 
ZLF CA  HA   SING N N 26 
ZLF N   H    SING N N 27 
ZLF N   H2   SING N N 28 
ZLF OXT HXT  SING N N 29 
ZLF C11 H14  SING N N 30 
# 
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 
ZLF InChI            InChI                1.06  "InChI=1S/C11H14FNO2S/c1-7-2-8(4-9(12)3-7)5-16-6-10(13)11(14)15/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1" 
ZLF InChIKey         InChI                1.06  USVLRZDFSGVOCB-JTQLQIEISA-N                                                                                 
ZLF SMILES_CANONICAL CACTVS               3.385 "Cc1cc(F)cc(CSC[C@H](N)C(O)=O)c1"                                                                           
ZLF SMILES           CACTVS               3.385 "Cc1cc(F)cc(CSC[CH](N)C(O)=O)c1"                                                                            
ZLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)F)CSCC(C(=O)O)N"                                                                               
ZLF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)F)CSCC(C(=O)O)N"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           ZLF 
_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-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]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 
ZLF "Create component"   2024-02-14 PDBE 
ZLF "Modify descriptor"  2024-02-14 PDBE 
ZLF "Other modification" 2024-02-14 PDBE 
ZLF "Initial release"    2024-04-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZLF 
_pdbx_chem_comp_synonyms.name         "2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
