data_FT5
# 
_chem_comp.id                                    FT5 
_chem_comp.name                                  "(3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-25 
_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                        176.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FT5 
_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        6H5J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
FT5 CAP C1  C 0 1 N N S N N N -9.123  6.906 -10.580 -1.040 -1.431 -0.202 CAP FT5 1  
FT5 OAF O1  O 0 1 N N N N N N -8.100  5.862 -10.365 -1.208 -1.699 1.192  OAF FT5 2  
FT5 CAJ C2  C 0 1 N N N N N N -9.240  7.885 -9.429  0.449  -1.278 -0.516 CAJ FT5 3  
FT5 CAN C3  C 0 1 N N N N N N -9.854  7.193 -8.282  1.026  -0.120 0.300  CAN FT5 4  
FT5 CAL C4  C 0 1 N N N N N N -9.942  8.207 -7.120  2.493  0.031  -0.009 CAL FT5 5  
FT5 OAC O2  O 0 1 N N N N N N -10.987 8.890 -7.023  3.023  -0.712 -0.801 OAC FT5 6  
FT5 OAB O3  O 0 1 N N N N N N -8.940  8.308 -6.336  3.212  0.991  0.595  OAB FT5 7  
FT5 CAI C5  C 0 1 N N N N N N -11.174 6.586 -8.697  0.294  1.174  -0.062 CAI FT5 8  
FT5 CAM C6  C 0 1 N N R N N N -10.961 5.550 -9.785  -1.196 1.021  0.252  CAM FT5 9  
FT5 OAD O4  O 0 1 N N N N N N -12.195 4.893 -10.109 -1.881 2.229  -0.087 OAD FT5 10 
FT5 CAO C7  C 0 1 N N N N N N -10.425 6.252 -11.020 -1.773 -0.138 -0.564 CAO FT5 11 
FT5 OAE O5  O 0 1 N N N N N N -10.101 5.349 -12.026 -3.164 -0.280 -0.271 OAE FT5 12 
FT5 H1  H1  H 0 1 N N N N N N -7.286  6.267 -10.090 -0.769 -2.507 1.492  H1  FT5 13 
FT5 H2  H2  H 0 1 N N N N N N -8.240  8.249 -9.150  0.971  -2.200 -0.258 H2  FT5 14 
FT5 H3  H3  H 0 1 N N N N N N -9.870  8.736 -9.729  0.577  -1.074 -1.579 H3  FT5 15 
FT5 H4  H4  H 0 1 N N N N N N -9.187  6.378 -7.965  0.898  -0.324 1.363  H4  FT5 16 
FT5 H5  H5  H 0 1 N N N N N N -9.116  8.973 -5.681  4.149  1.048  0.364  H5  FT5 17 
FT5 H6  H6  H 0 1 N N N N N N -11.835 7.380 -9.076  0.705  1.999  0.519  H6  FT5 18 
FT5 H7  H7  H 0 1 N N N N N N -11.642 6.105 -7.825  0.422  1.378  -1.125 H7  FT5 19 
FT5 H8  H8  H 0 1 N N N N N N -10.219 4.815 -9.440  -1.324 0.816  1.314  H8  FT5 20 
FT5 H9  H9  H 0 1 N N N N N N -12.532 4.453 -9.337  -1.566 3.007  0.394  H9  FT5 21 
FT5 H10 H10 H 0 1 N N N N N N -11.137 7.017 -11.362 -1.645 0.067  -1.627 H10 FT5 22 
FT5 H11 H11 H 0 1 N N N N N N -10.890 4.917 -12.330 -3.692 0.504  -0.476 H11 FT5 23 
FT5 H12 H12 H 0 1 N Y N N N N -8.781  7.498 -11.442 -1.451 -2.257 -0.783 H12 FT5 24 
# 
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 
FT5 OAE CAO SING N N 1  
FT5 CAO CAP SING N N 2  
FT5 CAO CAM SING N N 3  
FT5 CAP OAF SING N N 4  
FT5 CAP CAJ SING N N 5  
FT5 OAD CAM SING N N 6  
FT5 CAM CAI SING N N 7  
FT5 CAJ CAN SING N N 8  
FT5 CAI CAN SING N N 9  
FT5 CAN CAL SING N N 10 
FT5 CAL OAC DOUB N N 11 
FT5 CAL OAB SING N N 12 
FT5 OAF H1  SING N N 13 
FT5 CAJ H2  SING N N 14 
FT5 CAJ H3  SING N N 15 
FT5 CAN H4  SING N N 16 
FT5 OAB H5  SING N N 17 
FT5 CAI H6  SING N N 18 
FT5 CAI H7  SING N N 19 
FT5 CAM H8  SING N N 20 
FT5 OAD H9  SING N N 21 
FT5 CAO H10 SING N N 22 
FT5 OAE H11 SING N N 23 
FT5 CAP H12 SING N N 24 
# 
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 
FT5 InChI            InChI                1.03  "InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3-,4+,5-,6-" 
FT5 InChIKey         InChI                1.03  SOWVWGZSLABJMC-HMWJNGDSSA-N                                                              
FT5 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O"                                                
FT5 SMILES           CACTVS               3.385 "O[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O"                                                      
FT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H](C(C(CC1C(=O)O)O)O)O"                                                            
FT5 SMILES           "OpenEye OEToolkits" 2.0.6 "C1C(CC(C(C1O)O)O)C(=O)O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           FT5 
_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        "(3~{R})-3,4,5-tris(oxidanyl)cyclohexane-1-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 
FT5 "Create component"   2018-07-25 EBI  
FT5 "Other modification" 2018-08-24 EBI  
FT5 "Initial release"    2019-07-24 RCSB 
FT5 "Modify name"        2019-09-04 EBI  
FT5 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            FT5 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               CAP 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
