data_F75
# 
_chem_comp.id                                    F75 
_chem_comp.name                                  "2-(aminomethyl)-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H6 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               "GLY, CYS" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-05 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        158.178 
_chem_comp.one_letter_code                       GC 
_chem_comp.three_letter_code                     F75 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6GOS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
F75 N   N   N 0 1 N N N Y Y N ? ? ? -3.148 1.305  -0.751 N   F75 1  
F75 CA1 CA1 C 0 1 N N N Y N N ? ? ? -2.587 0.862  0.533  CA1 F75 2  
F75 C2  C2  C 0 1 Y N N Y N N ? ? ? -1.291 0.133  0.290  C2  F75 3  
F75 N2  N2  N 0 1 Y N N Y N N ? ? ? -0.132 0.691  0.255  N2  F75 4  
F75 CA2 CA2 C 0 1 Y N N Y N N ? ? ? 0.899  -0.127 0.027  CA2 F75 5  
F75 C   C   C 0 1 N N N Y N Y ? ? ? 2.293  0.337  -0.045 C   F75 6  
F75 O   O   O 0 1 N N N Y N Y ? ? ? 3.188  -0.458 -0.256 O   F75 7  
F75 C5  C5  C 0 1 Y N N N N N ? ? ? 0.542  -1.422 -0.132 C5  F75 8  
F75 S1  S1  S 0 1 Y N N N N N ? ? ? -1.156 -1.549 0.029  S1  F75 9  
F75 H   H1  H 0 1 N N N Y Y N ? ? ? -4.018 1.797  -0.615 H1  F75 10 
F75 H2  H2  H 0 1 N Y N Y Y N ? ? ? -2.486 1.874  -1.258 H2  F75 11 
F75 H4  H4  H 0 1 N N N Y N N ? ? ? -2.403 1.729  1.167  H4  F75 12 
F75 H5  H5  H 0 1 N N N Y N N ? ? ? -3.293 0.194  1.026  H5  F75 13 
F75 H7  H7  H 0 1 N N N N N N ? ? ? 1.218  -2.242 -0.324 H7  F75 14 
F75 OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.578  1.644  0.123  O1  F75 15 
F75 HXT HXT H 0 1 N Y N Y N Y ? ? ? 3.509  1.902  0.067  H3  F75 16 
# 
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 
F75 O   C   DOUB N N 1  
F75 C5  CA2 DOUB Y N 2  
F75 C5  S1  SING Y N 3  
F75 C   CA2 SING N N 4  
F75 CA2 N2  SING Y N 5  
F75 S1  C2  SING Y N 6  
F75 N2  C2  DOUB Y N 7  
F75 C2  CA1 SING N N 8  
F75 CA1 N   SING N N 9  
F75 N   H   SING N N 10 
F75 N   H2  SING N N 11 
F75 CA1 H4  SING N N 12 
F75 CA1 H5  SING N N 13 
F75 C5  H7  SING N N 14 
F75 C   OXT SING N N 15 
F75 OXT HXT SING N N 16 
# 
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 
F75 InChI            InChI                1.03  "InChI=1S/C5H6N2O2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)" 
F75 InChIKey         InChI                1.03  DOIRUXCDSGNCMX-UHFFFAOYSA-N                                    
F75 SMILES_CANONICAL CACTVS               3.385 "NCc1scc(n1)C(O)=O"                                            
F75 SMILES           CACTVS               3.385 "NCc1scc(n1)C(O)=O"                                            
F75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(s1)CN)C(=O)O"                                          
F75 SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(nc(s1)CN)C(=O)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           F75 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "2-(aminomethyl)-1,3-thiazole-4-carboxylic 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 
F75 "Create component" 2018-06-05 EBI  
F75 "Initial release"  2019-01-30 RCSB 
F75 "Modify backbone"  2023-11-03 PDBE 
#