data_VQU
# 
_chem_comp.id                                    VQU 
_chem_comp.name                                  "(2R,4S)-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        210.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQU 
_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        7FMV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
VQU N1  N1  N 0 1 N N N -0.630 16.155 -36.608 -0.721 0.675  0.071  N1  VQU 1  
VQU C7  C1  C 0 1 N N N 0.022  14.138 -35.405 -2.051 -1.437 0.308  C7  VQU 2  
VQU C8  C2  C 0 1 N N N -2.313 14.978 -35.300 -3.124 0.762  -0.106 C8  VQU 3  
VQU O1  O1  O 0 1 N N N -2.559 13.854 -34.980 -4.352 0.674  0.429  O1  VQU 4  
VQU C1  C3  C 0 1 Y N N 0.462  17.865 -38.453 2.636  -0.214 -1.204 C1  VQU 5  
VQU C5  C4  C 0 1 N N R 0.451  15.925 -37.104 0.198  -0.270 -0.602 C5  VQU 6  
VQU C6  C5  C 0 1 N N S -0.836 15.330 -35.436 -1.959 0.084  0.567  C6  VQU 7  
VQU C4  C6  C 0 1 Y N N 1.997  18.150 -40.129 4.201  0.687  0.357  C4  VQU 8  
VQU C3  C7  C 0 1 Y N N 2.039  16.240 -38.906 1.967  0.653  0.917  C3  VQU 9  
VQU C2  C8  C 0 1 Y N N 0.992  16.655 -38.161 1.633  0.065  -0.288 C2  VQU 10 
VQU O   O2  O 0 1 N N N -3.026 15.896 -35.531 -2.953 1.385  -1.127 O   VQU 11 
VQU S   S1  S 0 1 N N N 1.364  14.670 -36.365 -0.273 -1.887 0.141  S   VQU 12 
VQU N   N2  N 0 1 Y N N 2.510  16.996 -39.862 3.223  0.938  1.204  N   VQU 13 
VQU C   C9  C 0 1 Y N N 0.979  18.636 -39.460 3.943  0.105  -0.870 C   VQU 14 
VQU H1  H1  H 0 1 N N N -0.673 17.119 -36.344 -0.245 1.184  0.802  H1  VQU 15 
VQU H3  H3  H 0 1 N N N -0.478 13.269 -35.857 -2.507 -1.951 1.154  H3  VQU 16 
VQU H4  H4  H 0 1 N N N 0.332  13.890 -34.379 -2.596 -1.645 -0.613 H4  VQU 17 
VQU H5  H5  H 0 1 N N N -3.500 13.741 -34.917 -5.068 1.125  -0.039 H5  VQU 18 
VQU H6  H6  H 0 1 N N N -0.381 18.228 -37.884 2.405  -0.674 -2.154 H6  VQU 19 
VQU H7  H7  H 0 1 N N N 0.001  15.206 -37.805 0.028  -0.275 -1.678 H7  VQU 20 
VQU H8  H8  H 0 1 N N N -0.578 15.938 -34.556 -2.027 0.261  1.641  H8  VQU 21 
VQU H9  H9  H 0 1 N N N 2.421  18.736 -40.931 5.218  0.935  0.627  H9  VQU 22 
VQU H10 H10 H 0 1 N N N 2.489  15.278 -38.711 1.192  0.874  1.636  H10 VQU 23 
VQU H11 H11 H 0 1 N N N 0.565  19.606 -39.694 4.749  -0.098 -1.559 H11 VQU 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 
VQU C4 N   DOUB Y N 1  
VQU C4 C   SING Y N 2  
VQU N  C3  SING Y N 3  
VQU C  C1  DOUB Y N 4  
VQU C3 C2  DOUB Y N 5  
VQU C1 C2  SING Y N 6  
VQU C2 C5  SING N N 7  
VQU C5 N1  SING N N 8  
VQU C5 S   SING N N 9  
VQU N1 C6  SING N N 10 
VQU S  C7  SING N N 11 
VQU O  C8  DOUB N N 12 
VQU C6 C7  SING N N 13 
VQU C6 C8  SING N N 14 
VQU C8 O1  SING N N 15 
VQU N1 H1  SING N N 16 
VQU C7 H3  SING N N 17 
VQU C7 H4  SING N N 18 
VQU O1 H5  SING N N 19 
VQU C1 H6  SING N N 20 
VQU C5 H7  SING N N 21 
VQU C6 H8  SING N N 22 
VQU C4 H9  SING N N 23 
VQU C3 H10 SING N N 24 
VQU C  H11 SING N N 25 
# 
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 
VQU SMILES           ACDLabs              12.01 "OC(=O)C1NC(SC1)c1cnccc1"                                                                           
VQU InChI            InChI                1.06  "InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7-8,11H,5H2,(H,12,13)/t7-,8-/m1/s1" 
VQU InChIKey         InChI                1.06  FSNGLHIMQHWTNF-HTQZYQBOSA-N                                                                         
VQU SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1CS[C@@H](N1)c2cccnc2"                                                                  
VQU SMILES           CACTVS               3.385 "OC(=O)[CH]1CS[CH](N1)c2cccnc2"                                                                     
VQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C2N[C@H](CS2)C(=O)O"                                                                     
VQU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C2NC(CS2)C(=O)O"                                                                         
# 
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 
VQU "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,4S)-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid" 
VQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-2-pyridin-3-yl-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 
VQU "Create component" 2022-09-02 RCSB 
VQU "Initial release"  2022-11-02 RCSB 
# 
