data_VK6
# 
_chem_comp.id                                    VK6 
_chem_comp.name                                  "2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N3 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-27 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        411.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VK6 
_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        8K73 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VK6 C13 C1  C 0 1 N N N N N N 26.753 -25.095 5.348 2.397  -2.042 -1.183 C13 VK6 1  
VK6 C17 C2  C 0 1 Y N N N N N 29.600 -22.165 5.809 3.321  1.791  1.304  C17 VK6 2  
VK6 C20 C3  C 0 1 Y N N N N N 30.306 -21.376 3.251 2.599  3.123  -1.008 C20 VK6 3  
VK6 C21 C4  C 0 1 Y N N N N N 30.160 -22.727 3.542 3.192  1.877  -1.085 C21 VK6 4  
VK6 C24 C5  C 0 1 N N N N N N 27.784 -25.446 3.205 2.528  -2.127 1.204  C24 VK6 5  
VK6 C02 C6  C 0 1 N N N N N N 17.864 -25.057 7.763 -6.339 0.313  -0.187 C02 VK6 6  
VK6 C03 C7  C 0 1 N N N N N N 19.123 -25.922 7.695 -5.423 0.626  0.968  C03 VK6 7  
VK6 C04 C8  C 0 1 N N N N N N 20.211 -25.332 6.792 -3.991 0.565  0.504  C04 VK6 8  
VK6 C07 C9  C 0 1 N N N N N N 20.022 -24.354 5.757 -3.338 1.653  0.116  C07 VK6 9  
VK6 C09 C10 C 0 1 N N N N N N 22.454 -24.960 5.849 -2.023 -0.558 0.037  C09 VK6 10 
VK6 C11 C11 C 0 1 N N N N N N 24.430 -24.242 4.577 0.062  -1.368 -0.521 C11 VK6 11 
VK6 C12 C12 C 0 1 N N R N N N 25.982 -24.316 4.324 1.023  -2.522 -0.650 C12 VK6 12 
VK6 C16 C13 C 0 1 Y N N N N N 29.807 -23.121 4.827 3.553  1.210  0.071  C16 VK6 13 
VK6 C18 C14 C 0 1 Y N N N N N 29.747 -20.823 5.514 2.728  3.037  1.381  C18 VK6 14 
VK6 C19 C15 C 0 1 Y N N N N N 30.100 -20.426 4.237 2.368  3.703  0.225  C19 VK6 15 
VK6 C25 C16 C 0 1 N N N N N N 26.358 -24.893 2.997 1.409  -3.084 0.743  C25 VK6 16 
VK6 N05 N1  N 0 1 N N N N N N 21.732 -25.705 6.839 -3.304 -0.608 0.469  N05 VK6 17 
VK6 N10 N2  N 0 1 N N N N N N 23.709 -25.013 5.610 -1.171 -1.579 -0.078 N10 VK6 18 
VK6 N14 N3  N 0 1 N N N N N N 28.061 -25.384 4.703 3.092  -1.502 -0.001 N14 VK6 19 
VK6 O01 O1  O 0 1 N N N N N N 17.676 -24.301 8.754 -5.876 0.065  -1.275 O01 VK6 20 
VK6 O06 O2  O 0 1 N N N N N N 22.251 -26.639 7.747 -3.902 -1.827 0.868  O06 VK6 21 
VK6 O22 O3  O 0 1 N N N N N N 29.724 -25.072 6.669 4.904  -0.461 -1.314 O22 VK6 22 
VK6 O23 O4  O 0 1 N N N N N N 30.658 -25.663 4.550 5.039  -0.550 1.180  O23 VK6 23 
VK6 O26 O5  O 0 1 N N N N N N 23.852 -23.476 3.882 0.416  -0.244 -0.822 O26 VK6 24 
VK6 O27 O6  O 0 1 N N N N N N 17.006 -25.112 6.842 -7.669 0.310  -0.007 O27 VK6 25 
VK6 S08 S1  S 0 1 N N N N N N 21.385 -24.086 5.140 -1.717 1.097  -0.333 S08 VK6 26 
VK6 S15 S2  S 0 1 N N N N N N 29.611 -24.883 5.222 4.308  -0.378 -0.027 S15 VK6 27 
VK6 H1  H1  H 0 1 N N N N N N 26.895 -24.499 6.261 2.954  -2.880 -1.602 H1  VK6 28 
VK6 H2  H2  H 0 1 N N N N N N 26.230 -26.030 5.598 2.262  -1.263 -1.933 H2  VK6 29 
VK6 H3  H3  H 0 1 N N N N N N 29.323 -22.470 6.807 3.599  1.268  2.208  H3  VK6 30 
VK6 H4  H4  H 0 1 N N N N N N 30.581 -21.066 2.253 2.317  3.644  -1.911 H4  VK6 31 
VK6 H5  H5  H 0 1 N N N N N N 30.320 -23.468 2.773 3.373  1.423  -2.048 H5  VK6 32 
VK6 H6  H6  H 0 1 N N N N N N 27.843 -26.486 2.851 2.115  -1.361 1.860  H6  VK6 33 
VK6 H7  H7  H 0 1 N N N N N N 28.513 -24.830 2.658 3.303  -2.688 1.728  H7  VK6 34 
VK6 H8  H8  H 0 1 N N N N N N 19.531 -26.027 8.711 -5.641 1.626  1.343  H8  VK6 35 
VK6 H9  H9  H 0 1 N N N N N N 18.846 -26.913 7.307 -5.579 -0.102 1.763  H9  VK6 36 
VK6 H10 H10 H 0 1 N N N N N N 19.087 -23.895 5.471 -3.716 2.664  0.079  H10 VK6 37 
VK6 H12 H12 H 0 1 N N N N N N 26.353 -23.281 4.351 0.609  -3.303 -1.287 H12 VK6 38 
VK6 H13 H13 H 0 1 N N N N N N 29.586 -20.082 6.283 2.547  3.490  2.344  H13 VK6 39 
VK6 H14 H14 H 0 1 N N N N N N 30.215 -19.377 4.009 1.905  4.677  0.285  H14 VK6 40 
VK6 H15 H15 H 0 1 N N N N N N 26.352 -24.115 2.219 1.784  -4.104 0.658  H15 VK6 41 
VK6 H16 H16 H 0 1 N N N N N N 25.666 -25.700 2.714 0.559  -3.040 1.425  H16 VK6 42 
VK6 H17 H17 H 0 1 N N N N N N 23.188 -26.723 7.615 -3.316 -2.594 0.799  H17 VK6 43 
VK6 H18 H18 H 0 1 N N N N N N 16.284 -24.528 7.046 -8.216 0.103  -0.777 H18 VK6 44 
# 
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 
VK6 C13 C12 SING N N 1  
VK6 C13 N14 SING N N 2  
VK6 C17 C16 DOUB Y N 3  
VK6 C17 C18 SING Y N 4  
VK6 C20 C21 DOUB Y N 5  
VK6 C20 C19 SING Y N 6  
VK6 C21 C16 SING Y N 7  
VK6 C24 C25 SING N N 8  
VK6 C24 N14 SING N N 9  
VK6 C02 C03 SING N N 10 
VK6 C02 O01 DOUB N N 11 
VK6 C02 O27 SING N N 12 
VK6 C03 C04 SING N N 13 
VK6 C04 C07 DOUB N N 14 
VK6 C04 N05 SING N N 15 
VK6 C07 S08 SING N N 16 
VK6 C09 N05 SING N N 17 
VK6 C09 N10 DOUB N N 18 
VK6 C09 S08 SING N N 19 
VK6 C11 C12 SING N N 20 
VK6 C11 N10 SING N N 21 
VK6 C11 O26 DOUB N N 22 
VK6 C12 C25 SING N N 23 
VK6 C16 S15 SING N N 24 
VK6 C18 C19 DOUB Y N 25 
VK6 N05 O06 SING N N 26 
VK6 N14 S15 SING N N 27 
VK6 O22 S15 DOUB N N 28 
VK6 O23 S15 DOUB N N 29 
VK6 C13 H1  SING N N 30 
VK6 C13 H2  SING N N 31 
VK6 C17 H3  SING N N 32 
VK6 C20 H4  SING N N 33 
VK6 C21 H5  SING N N 34 
VK6 C24 H6  SING N N 35 
VK6 C24 H7  SING N N 36 
VK6 C03 H8  SING N N 37 
VK6 C03 H9  SING N N 38 
VK6 C07 H10 SING N N 39 
VK6 C12 H12 SING N N 40 
VK6 C18 H13 SING N N 41 
VK6 C19 H14 SING N N 42 
VK6 C25 H15 SING N N 43 
VK6 C25 H16 SING N N 44 
VK6 O06 H17 SING N N 45 
VK6 O27 H18 SING N N 46 
# 
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 
VK6 InChI            InChI                1.06  "InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1" 
VK6 InChIKey         InChI                1.06  SIHOQGBZZIZREU-RRGFCBMYSA-N                                                                                                                                 
VK6 SMILES_CANONICAL CACTVS               3.385 "ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O"                                                                                                
VK6 SMILES           CACTVS               3.385 "ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O"                                                                                                  
VK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N2CC[C@H](C2)C(=O)/N=C\3/N(C(=CS3)CC(=O)O)O"                                                                                            
VK6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N2CCC(C2)C(=O)N=C3N(C(=CS3)CC(=O)O)O"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           VK6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic 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 
VK6 "Create component" 2023-07-27 PDBJ 
VK6 "Initial release"  2023-12-13 RCSB 
# 
