data_ZS5
# 
_chem_comp.id                                    ZS5 
_chem_comp.name                                  "(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-03 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        263.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZS5 
_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        8TD0 
_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.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 
ZS5 C13 C1  C 0 1 Y N N N N N 25.090 170.276 23.681 2.451  -0.199 0.860  C13 ZS5 1  
ZS5 C01 C2  C 0 1 N N N N N N 19.881 168.139 23.056 -1.735 1.727  -0.018 C01 ZS5 2  
ZS5 C02 C3  C 0 1 N N R N N N 20.196 169.534 23.494 -1.803 0.367  0.628  C02 ZS5 3  
ZS5 C03 C4  C 0 1 N N N N N N 20.746 170.447 22.366 -1.217 0.467  2.053  C03 ZS5 4  
ZS5 C04 C5  C 0 1 N N R N N N 22.560 170.195 24.388 0.162  -1.086 0.370  C04 ZS5 5  
ZS5 C05 C6  C 0 1 N N N N N N 22.910 170.554 25.905 0.307  -2.527 -0.147 C05 ZS5 6  
ZS5 C06 C7  C 0 1 N N N N N N 22.285 169.257 26.638 -0.332 -2.392 -1.551 C06 ZS5 7  
ZS5 C07 C8  C 0 1 N N N N N N 21.029 169.013 25.797 -1.281 -1.223 -1.421 C07 ZS5 8  
ZS5 C08 C9  C 0 1 Y N N N N N 23.884 169.572 23.871 1.349  -0.223 0.026  C08 ZS5 9  
ZS5 C09 C10 C 0 1 Y N N N N N 23.885 168.184 23.628 1.336  0.543  -1.125 C09 ZS5 10 
ZS5 C10 C11 C 0 1 Y N N N N N 25.021 167.503 23.188 2.425  1.334  -1.441 C10 ZS5 11 
ZS5 C11 C12 C 0 1 Y N N N N N 26.203 168.215 22.998 3.527  1.358  -0.606 C11 ZS5 12 
ZS5 C12 C13 C 0 1 Y N N N N N 26.236 169.596 23.230 3.537  0.597  0.547  C12 ZS5 13 
ZS5 N01 N1  N 0 1 N N N N N N 21.272 169.597 24.610 -1.103 -0.595 -0.230 N01 ZS5 14 
ZS5 O01 O1  O 0 1 N N N N N N 20.459 167.123 23.566 -2.307 2.784  0.580  O01 ZS5 15 
ZS5 O02 O2  O 0 1 N N N N N N 18.997 167.939 22.178 -1.165 1.867  -1.074 O02 ZS5 16 
ZS5 O03 O3  O 0 1 N N N N N N 20.006 168.483 26.066 -2.088 -0.892 -2.263 O03 ZS5 17 
ZS5 S01 S1  S 0 1 N N N N N N 22.277 171.038 22.937 -0.236 -1.090 2.162  S01 ZS5 18 
ZS5 H1  H1  H 0 1 N N N N N N 25.134 171.336 23.881 2.461  -0.797 1.759  H1  ZS5 19 
ZS5 H2  H2  H 0 1 N N N N N N 19.277 169.995 23.884 -2.849 0.071  0.704  H2  ZS5 20 
ZS5 H3  H3  H 0 1 N N N N N N 20.057 171.285 22.181 -0.573 1.342  2.150  H3  ZS5 21 
ZS5 H4  H4  H 0 1 N N N N N N 20.880 169.871 21.438 -2.010 0.482  2.801  H4  ZS5 22 
ZS5 H5  H5  H 0 1 N N N N N N 23.995 170.634 26.068 1.355  -2.817 -0.217 H5  ZS5 23 
ZS5 H6  H6  H 0 1 N N N N N N 22.421 171.484 26.230 -0.252 -3.226 0.475  H6  ZS5 24 
ZS5 H7  H7  H 0 1 N N N N N N 22.032 169.470 27.687 0.433  -2.181 -2.299 H7  ZS5 25 
ZS5 H8  H8  H 0 1 N N N N N N 22.972 168.399 26.594 -0.877 -3.300 -1.810 H8  ZS5 26 
ZS5 H9  H9  H 0 1 N N N N N N 22.974 167.627 23.788 0.475  0.524  -1.777 H9  ZS5 27 
ZS5 H10 H10 H 0 1 N N N N N N 24.984 166.441 22.998 2.415  1.933  -2.339 H10 ZS5 28 
ZS5 H11 H11 H 0 1 N N N N N N 27.095 167.702 22.671 4.378  1.976  -0.854 H11 ZS5 29 
ZS5 H12 H12 H 0 1 N N N N N N 27.151 170.145 23.061 4.398  0.616  1.199  H12 ZS5 30 
ZS5 H13 H13 H 0 1 N N N N N N 20.108 166.330 23.178 -2.237 3.635  0.128  H13 ZS5 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 
ZS5 O02 C01 DOUB N N 1  
ZS5 C03 S01 SING N N 2  
ZS5 C03 C02 SING N N 3  
ZS5 S01 C04 SING N N 4  
ZS5 C11 C10 DOUB Y N 5  
ZS5 C11 C12 SING Y N 6  
ZS5 C01 C02 SING N N 7  
ZS5 C01 O01 SING N N 8  
ZS5 C10 C09 SING Y N 9  
ZS5 C12 C13 DOUB Y N 10 
ZS5 C02 N01 SING N N 11 
ZS5 C09 C08 DOUB Y N 12 
ZS5 C13 C08 SING Y N 13 
ZS5 C08 C04 SING N N 14 
ZS5 C04 N01 SING N N 15 
ZS5 C04 C05 SING N N 16 
ZS5 N01 C07 SING N N 17 
ZS5 C07 O03 DOUB N N 18 
ZS5 C07 C06 SING N N 19 
ZS5 C05 C06 SING N N 20 
ZS5 C13 H1  SING N N 21 
ZS5 C02 H2  SING N N 22 
ZS5 C03 H3  SING N N 23 
ZS5 C03 H4  SING N N 24 
ZS5 C05 H5  SING N N 25 
ZS5 C05 H6  SING N N 26 
ZS5 C06 H7  SING N N 27 
ZS5 C06 H8  SING N N 28 
ZS5 C09 H9  SING N N 29 
ZS5 C10 H10 SING N N 30 
ZS5 C11 H11 SING N N 31 
ZS5 C12 H12 SING N N 32 
ZS5 O01 H13 SING N N 33 
# 
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 
ZS5 SMILES           ACDLabs              12.01 "O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1"                                                                                  
ZS5 InChI            InChI                1.06  "InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1" 
ZS5 InChIKey         InChI                1.06  MYHDKADJYJOFCW-GXFFZTMASA-N                                                                                         
ZS5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3"                                                                          
ZS5 SMILES           CACTVS               3.385 "OC(=O)[CH]1CS[C]2(CCC(=O)N12)c3ccccc3"                                                                             
ZS5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@]23CCC(=O)N2[C@@H](CS3)C(=O)O"                                                                        
ZS5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C23CCC(=O)N2C(CS3)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 
ZS5 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid"                              
ZS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R},7~{a}~{R})-5-oxidanylidene-7~{a}-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-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 
ZS5 "Create component" 2023-07-03 RCSB 
ZS5 "Initial release"  2024-03-06 RCSB 
# 
