data_HOQ
# 
_chem_comp.id                                    HOQ 
_chem_comp.name                                  "(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-29 
_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                        277.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HOQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
HOQ C1   C1   C 0 1 N N N N N N 34.753 17.464 4.551  -2.860 2.414  5.397  C1   HOQ 1  
HOQ O1   O1   O 0 1 N N N N N N 35.750 18.011 4.105  -2.211 2.750  6.378  O1   HOQ 2  
HOQ OXT  OXT  O 0 1 N N N N N N ?      ?      ?      -4.144 1.973  5.491  OXT  HOQ 3  
HOQ C2   C2   C 0 1 N N R N N N 33.422 17.525 3.870  -2.361 2.424  3.951  C2   HOQ 4  
HOQ C21  C21  C 0 1 N N N N N N 32.707 18.824 4.240  -2.727 3.728  3.178  C21  HOQ 5  
HOQ O22  O22  O 0 1 N N N N N N 33.143 19.191 5.555  -2.122 3.684  1.879  O22  HOQ 6  
HOQ C3   C3   C 0 1 N N R N N N 33.542 17.361 2.345  -0.872 2.093  3.946  C3   HOQ 7  
HOQ S4   S4   S 0 1 N N N N N N 34.402 15.836 1.882  -0.593 0.461  4.712  S4   HOQ 8  
HOQ C5   C5   C 0 1 N N N N N N 33.006 15.147 0.965  0.191  -0.237 3.214  C5   HOQ 9  
HOQ C51  C51  C 0 1 N N N N N N 32.788 13.713 1.371  -0.237 -1.693 3.030  C51  HOQ 10 
HOQ C52  C52  C 0 1 N N N N N N 33.307 15.258 -0.512 1.714  -0.144 3.390  C52  HOQ 11 
HOQ C6   C6   C 0 1 N N S N N N 31.815 16.029 1.402  -0.385 0.675  2.115  C6   HOQ 12 
HOQ C8   C8   C 0 1 N N N N N N 30.668 15.952 0.322  0.385  0.605  0.833  C8   HOQ 13 
HOQ O81  O81  O 0 1 N N N N N N 29.938 14.934 0.321  0.985  1.540  0.323  O81  HOQ 14 
HOQ O82  O82  O 0 1 N N N N N N 30.575 16.929 -0.456 0.325  -0.642 0.306  O82  HOQ 15 
HOQ N7   N7   N 0 1 N N N N N N 32.265 17.389 1.659  -0.321 2.061  2.587  N7   HOQ 16 
HOQ C9   C9   C 0 1 N N N N N N 31.204 18.532 4.312  -2.113 4.955  3.870  C9   HOQ 17 
HOQ C10  C10  C 0 1 N N N N N N 32.960 19.997 3.291  -4.232 3.965  3.005  C10  HOQ 18 
HOQ HXT  HXT  H 0 1 N N N N N N -0.775 -0.425 0.347  -4.514 1.942  6.399  HXT  HOQ 19 
HOQ H2   H2   H 0 1 N N N N N N 32.819 16.677 4.225  -2.912 1.611  3.453  H2   HOQ 20 
HOQ HOM  HOM  H 0 1 N N N N N N 34.089 19.272 5.564  -1.987 2.747  1.679  HOM  HOQ 21 
HOQ H3   H3   H 0 1 N N N N N N 34.131 18.233 2.025  -0.349 2.852  4.536  H3   HOQ 22 
HOQ H511 1H51 H 0 0 N N N N N N 32.186 13.203 0.605  -0.439 -2.159 3.999  H511 HOQ 23 
HOQ H512 2H51 H 0 0 N N N N N N 32.259 13.681 2.335  -1.146 -1.752 2.423  H512 HOQ 24 
HOQ H513 3H51 H 0 0 N N N N N N 33.760 13.208 1.470  0.550  -2.265 2.530  H513 HOQ 25 
HOQ H521 1H52 H 0 0 N N N N N N 33.901 14.389 -0.831 2.061  0.875  3.196  H521 HOQ 26 
HOQ H522 2H52 H 0 0 N N N N N N 33.875 16.181 -0.702 2.000  -0.416 4.411  H522 HOQ 27 
HOQ H523 3H52 H 0 0 N N N N N N 32.364 15.285 -1.078 2.223  -0.820 2.697  H523 HOQ 28 
HOQ H6   H6   H 0 1 N N N N N N 31.394 15.653 2.346  -1.423 0.410  1.873  H6   HOQ 29 
HOQ HO   HO   H 0 1 N N N N N N 29.856 16.786 -1.061 0.823  -0.707 -0.537 HO   HOQ 30 
HOQ HN7  HN7  H 0 1 N N N N N N 31.592 17.859 2.230  0.661  2.337  2.643  HN7  HOQ 31 
HOQ H91  1H9  H 0 1 N N N N N N 30.704 18.963 3.432  -1.031 4.836  3.991  H91  HOQ 32 
HOQ H92  2H9  H 0 1 N N N N N N 30.787 18.979 5.226  -2.254 5.855  3.259  H92  HOQ 33 
HOQ H93  3H9  H 0 1 N N N N N N 31.042 17.444 4.329  -2.555 5.142  4.853  H93  HOQ 34 
HOQ H101 1H10 H 0 0 N N N N N N 33.410 19.624 2.359  -4.719 3.142  2.474  H101 HOQ 35 
HOQ H102 2H10 H 0 0 N N N N N N 33.645 20.713 3.768  -4.411 4.859  2.396  H102 HOQ 36 
HOQ H103 3H10 H 0 0 N N N N N N 32.007 20.497 3.063  -4.739 4.105  3.965  H103 HOQ 37 
# 
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 
HOQ C1  O1   DOUB N N 1  
HOQ C1  OXT  SING N N 2  
HOQ C1  C2   SING N N 3  
HOQ OXT HXT  SING N N 4  
HOQ C2  C21  SING N N 5  
HOQ C2  C3   SING N N 6  
HOQ C2  H2   SING N N 7  
HOQ C21 O22  SING N N 8  
HOQ C21 C9   SING N N 9  
HOQ C21 C10  SING N N 10 
HOQ O22 HOM  SING N N 11 
HOQ C3  S4   SING N N 12 
HOQ C3  N7   SING N N 13 
HOQ C3  H3   SING N N 14 
HOQ S4  C5   SING N N 15 
HOQ C5  C51  SING N N 16 
HOQ C5  C52  SING N N 17 
HOQ C5  C6   SING N N 18 
HOQ C51 H511 SING N N 19 
HOQ C51 H512 SING N N 20 
HOQ C51 H513 SING N N 21 
HOQ C52 H521 SING N N 22 
HOQ C52 H522 SING N N 23 
HOQ C52 H523 SING N N 24 
HOQ C6  C8   SING N N 25 
HOQ C6  N7   SING N N 26 
HOQ C6  H6   SING N N 27 
HOQ C8  O81  DOUB N N 28 
HOQ C8  O82  SING N N 29 
HOQ O82 HO   SING N N 30 
HOQ N7  HN7  SING N N 31 
HOQ C9  H91  SING N N 32 
HOQ C9  H92  SING N N 33 
HOQ C9  H93  SING N N 34 
HOQ C10 H101 SING N N 35 
HOQ C10 H102 SING N N 36 
HOQ C10 H103 SING N N 37 
# 
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 
HOQ SMILES           ACDLabs              10.04 "O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C"                                                                                   
HOQ SMILES_CANONICAL CACTVS               3.341 "CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O"                                                                    
HOQ SMILES           CACTVS               3.341 "CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O"                                                                          
HOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)C(C)(C)O)C(=O)O)C"                                                                     
HOQ SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C"                                                                                   
HOQ InChI            InChI                1.03  "InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1" 
HOQ InChIKey         InChI                1.03  MAATUKZAHQWKEG-LYFYHCNISA-N                                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
HOQ "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"      
HOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(2R)-1,3-dihydroxy-3-methyl-1-oxo-butan-2-yl]-5,5-dimethyl-1,3-thiazolidine-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 
HOQ "Create component"  2001-10-29 RCSB 
HOQ "Modify descriptor" 2011-06-04 RCSB 
HOQ "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HOQ 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
