data_60F
# 
_chem_comp.id                                    60F 
_chem_comp.name                                  "(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H13 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-07 
_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                        267.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     60F 
_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        5HD3 
_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 
60F C1    C1    C 0 1 N N N N N N 12.115 2.916  -19.805 0.443  -0.355 -0.008 C1    60F 1  
60F C2    C2    C 0 1 N N N N N N 13.030 1.973  -19.080 -0.962 0.045  0.053  C2    60F 2  
60F C3    C3    C 0 1 N N N N N N 13.830 1.157  -19.727 -1.934 -0.868 -0.152 C3    60F 3  
60F O1    O1    O 0 1 N N N N N N 12.333 3.143  -20.995 0.737  -1.512 -0.249 O1    60F 4  
60F "C1'" "C1'" C 0 1 Y N N N N N 14.855 0.349  -19.011 -3.346 -0.466 -0.090 "C1'" 60F 5  
60F "C6'" "C6'" C 0 1 Y N N N N N 15.163 0.469  -17.623 -4.356 -1.412 -0.302 "C6'" 60F 6  
60F "C5'" "C5'" C 0 1 Y N N N N N 16.233 -0.223 -17.089 -5.677 -1.029 -0.242 "C5'" 60F 7  
60F "C4'" "C4'" C 0 1 Y N N N N N 17.019 -1.055 -17.871 -6.009 0.293  0.027  "C4'" 60F 8  
60F "O4'" "O4'" O 0 1 N N N N N N 17.987 -1.777 -17.265 -7.314 0.665  0.084  "O4'" 60F 9  
60F "C3'" "C3'" C 0 1 Y N N N N N 16.742 -1.205 -19.199 -5.010 1.237  0.238  "C3'" 60F 10 
60F "C2'" "C2'" C 0 1 Y N N N N N 15.718 -0.460 -19.807 -3.686 0.864  0.186  "C2'" 60F 11 
60F N     N     N 0 1 N N N Y Y N 12.042 5.865  -21.383 4.466  1.708  -0.743 N     60F 12 
60F CA    CA    C 0 1 N N R Y N N 11.021 6.138  -20.379 4.436  0.634  0.259  CA    60F 13 
60F CB    CB    C 0 1 N N N N N N 10.191 4.896  -19.952 3.175  -0.210 0.064  CB    60F 14 
60F SG    SG    S 0 1 N N N N N N 11.008 3.791  -18.811 1.712  0.838  0.259  SG    60F 15 
60F C     C     C 0 1 N N N Y N Y 11.537 6.850  -19.133 5.654  -0.239 0.097  C     60F 16 
60F O     O     O 0 1 N N N Y N Y 10.739 7.397  -18.347 6.265  -0.236 -0.946 O     60F 17 
60F H1    H1    H 0 1 N N N N N N 13.031 1.965  -18.000 -1.222 1.073  0.262  H1    60F 18 
60F H10   H2    H 0 1 N N N N N N 13.743 1.070  -20.800 -1.674 -1.896 -0.360 H2    60F 19 
60F H3    H3    H 0 1 N N N N N N 14.559 1.101  -16.989 -4.099 -2.439 -0.512 H3    60F 20 
60F H4    H4    H 0 1 N N N N N N 16.462 -0.113 -16.039 -6.457 -1.758 -0.406 H4    60F 21 
60F H5    H5    H 0 1 N N N N N N 18.034 -1.537 -16.347 -7.705 0.594  0.965  H5    60F 22 
60F H6    H6    H 0 1 N N N N N N 17.316 -1.904 -19.789 -5.273 2.263  0.447  H6    60F 23 
60F H7    H7    H 0 1 N N N N N N 15.584 -0.500 -20.878 -2.911 1.597  0.351  H7    60F 24 
60F H     H8    H 0 1 N N N Y Y N 12.529 6.710  -21.602 5.256  2.318  -0.596 H8    60F 25 
60F H2    H9    H 0 1 N Y N Y Y N 12.689 5.191  -21.026 4.471  1.329  -1.679 H9    60F 26 
60F HA    H11   H 0 1 N N N Y N N 10.301 6.828  -20.843 4.432  1.069  1.258  H11   60F 27 
60F H12   H12   H 0 1 N N N N N N 9.265  5.252  -19.477 3.180  -0.646 -0.935 H12   60F 28 
60F H13   H13   H 0 1 N N N N N N 9.941  4.325  -20.859 3.153  -1.007 0.808  H13   60F 29 
60F OXT   O2    O 0 1 N Y N Y N Y 12.848 6.846  -18.950 6.061  -1.019 1.110  O2    60F 30 
60F HXT   H10   H 0 1 N Y N Y N Y 13.058 7.313  -18.150 6.847  -1.561 0.959  H10   60F 31 
# 
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 
60F N     CA    SING N N 1  
60F O1    C1    DOUB N N 2  
60F CA    CB    SING N N 3  
60F CA    C     SING N N 4  
60F CB    SG    SING N N 5  
60F "C2'" "C3'" DOUB Y N 6  
60F "C2'" "C1'" SING Y N 7  
60F C1    C2    SING N N 8  
60F C1    SG    SING N N 9  
60F C3    C2    DOUB N E 10 
60F C3    "C1'" SING N N 11 
60F "C3'" "C4'" SING Y N 12 
60F C     O     DOUB N N 13 
60F "C1'" "C6'" DOUB Y N 14 
60F "C4'" "O4'" SING N N 15 
60F "C4'" "C5'" DOUB Y N 16 
60F "C6'" "C5'" SING Y N 17 
60F C2    H1    SING N N 18 
60F C3    H10   SING N N 19 
60F "C6'" H3    SING N N 20 
60F "C5'" H4    SING N N 21 
60F "O4'" H5    SING N N 22 
60F "C3'" H6    SING N N 23 
60F "C2'" H7    SING N N 24 
60F N     H     SING N N 25 
60F N     H2    SING N N 26 
60F CA    HA    SING N N 27 
60F CB    H12   SING N N 28 
60F CB    H13   SING N N 29 
60F C     OXT   SING N N 30 
60F OXT   HXT   SING N N 31 
# 
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 
60F InChI            InChI                1.03  "InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1" 
60F InChIKey         InChI                1.03  RIXZOZKLGOTDHO-YVGDHZEHSA-N                                                                                         
60F SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O"                                                                            
60F SMILES           CACTVS               3.385 "N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O"                                                                                
60F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1/C=C/C(=O)SC[C@@H](C(=O)O)N)O"                                                                            
60F SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C=CC(=O)SCC(C(=O)O)N)O"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           60F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.4 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-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 
60F "Create component" 2016-01-07 RCSB 
60F "Initial release"  2016-05-18 RCSB 
60F "Modify backbone"  2023-11-03 PDBE 
60F "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            60F 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_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     PTM-0414 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
