data_YEK
# 
_chem_comp.id                                    YEK 
_chem_comp.name                                  "methyl 1-(methanesulfonyl)-2-methyl-D-prolinate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-26 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        221.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YEK 
_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        7FT6 
_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 
YEK C4  C1  C 0 1 N N N 2.796 -6.024 -0.844 -2.915 -0.183 0.962  C4  YEK 1  
YEK C5  C2  C 0 1 N N N 5.657 -5.688 -0.021 -0.906 1.712  -1.146 C5  YEK 2  
YEK C6  C3  C 0 1 N N N 7.111 -5.225 0.070  -0.135 2.926  -0.570 C6  YEK 3  
YEK C7  C4  C 0 1 N N N 7.084 -3.698 0.062  1.181  2.260  -0.090 C7  YEK 4  
YEK N   N1  N 0 1 N N N 4.876 -4.432 -0.120 -0.576 0.593  -0.245 N   YEK 5  
YEK C   C5  C 0 1 N N N 5.254 -1.940 0.049  0.518  0.916  1.930  C   YEK 6  
YEK O   O1  O 0 1 N N N 4.070 -3.666 2.245  1.318  -1.438 -0.179 O   YEK 7  
YEK C1  C6  C 0 1 N N R 5.656 -3.335 0.523  0.707  0.880  0.412  C1  YEK 8  
YEK C2  C7  C 0 1 N N N 5.371 -3.602 1.995  1.718  -0.177 0.047  C2  YEK 9  
YEK C3  C8  C 0 1 N N N 3.716 -4.160 3.552  2.346  -2.403 -0.527 C3  YEK 10 
YEK O1  O2  O 0 1 N N N 6.221 -3.800 2.814  2.888  0.111  -0.042 O1  YEK 11 
YEK O2  O3  O 0 1 N N N 2.577 -3.529 -0.181 -0.674 -1.617 0.768  O2  YEK 12 
YEK O3  O4  O 0 1 N N N 3.734 -4.074 -2.267 -1.911 -1.135 -1.319 O3  YEK 13 
YEK S   S1  S 0 1 N N N 3.445 -4.396 -0.907 -1.498 -0.762 -0.012 S   YEK 14 
YEK H7  H1  H 0 1 N N N 1.827 -6.053 -1.363 -3.400 0.643  0.442  H7  YEK 15 
YEK H8  H2  H 0 1 N N N 3.496 -6.717 -1.334 -3.626 -0.999 1.090  H8  YEK 16 
YEK H6  H3  H 0 1 N N N 2.659 -6.323 0.206  -2.571 0.155  1.939  H6  YEK 17 
YEK H10 H4  H 0 1 N N N 5.372 -6.254 0.878  -1.979 1.905  -1.136 H10 YEK 18 
YEK H9  H5  H 0 1 N N N 5.503 -6.314 -0.912 -0.570 1.495  -2.160 H9  YEK 19 
YEK H12 H6  H 0 1 N N N 7.569 -5.592 1.001  0.062  3.668  -1.344 H12 YEK 20 
YEK H11 H7  H 0 1 N N N 7.683 -5.599 -0.792 -0.676 3.371  0.266  H11 YEK 21 
YEK H13 H8  H 0 1 N N N 7.832 -3.292 0.758  1.882  2.149  -0.918 H13 YEK 22 
YEK H14 H9  H 0 1 N N N 7.276 -3.311 -0.950 1.632  2.834  0.720  H14 YEK 23 
YEK H   H10 H 0 1 N N N 5.493 -1.832 -1.019 0.146  -0.050 2.273  H   YEK 24 
YEK H1  H11 H 0 1 N N N 4.173 -1.799 0.199  1.473  1.129  2.411  H1  YEK 25 
YEK H2  H12 H 0 1 N N N 5.806 -1.184 0.626  -0.200 1.694  2.188  H2  YEK 26 
YEK H3  H13 H 0 1 N N N 2.621 -4.173 3.656  2.847  -2.086 -1.441 H3  YEK 27 
YEK H4  H14 H 0 1 N N N 4.108 -5.180 3.677  3.073  -2.467 0.283  H4  YEK 28 
YEK H5  H15 H 0 1 N N N 4.149 -3.504 4.321  1.889  -3.380 -0.683 H5  YEK 29 
# 
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 
YEK C  C1  SING N N 1  
YEK C2 C1  SING N N 2  
YEK O  C2  SING N N 3  
YEK C3 O   SING N N 4  
YEK O1 C2  DOUB N N 5  
YEK C1 N   SING N N 6  
YEK N  S   SING N N 7  
YEK O2 S   DOUB N N 8  
YEK C4 S   SING N N 9  
YEK S  O3  DOUB N N 10 
YEK C5 N   SING N N 11 
YEK C6 C5  SING N N 12 
YEK C7 C6  SING N N 13 
YEK C1 C7  SING N N 14 
YEK C4 H7  SING N N 15 
YEK C4 H8  SING N N 16 
YEK C4 H6  SING N N 17 
YEK C5 H10 SING N N 18 
YEK C5 H9  SING N N 19 
YEK C6 H12 SING N N 20 
YEK C6 H11 SING N N 21 
YEK C7 H13 SING N N 22 
YEK C7 H14 SING N N 23 
YEK C  H   SING N N 24 
YEK C  H1  SING N N 25 
YEK C  H2  SING N N 26 
YEK C3 H3  SING N N 27 
YEK C3 H4  SING N N 28 
YEK C3 H5  SING N N 29 
# 
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 
YEK SMILES           ACDLabs              12.01 "O=S(C)(=O)N1CCCC1(C)C(=O)OC"                                                   
YEK InChI            InChI                1.06  "InChI=1S/C8H15NO4S/c1-8(7(10)13-2)5-4-6-9(8)14(3,11)12/h4-6H2,1-3H3/t8-/m1/s1" 
YEK InChIKey         InChI                1.06  APDJGJFQSBOQHM-MRVPVSSYSA-N                                                     
YEK SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O"                                             
YEK SMILES           CACTVS               3.385 "COC(=O)[C]1(C)CCCN1[S](C)(=O)=O"                                               
YEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CCCN1S(=O)(=O)C)C(=O)OC"                                               
YEK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCCN1S(=O)(=O)C)C(=O)OC"                                                   
# 
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 
YEK "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 1-(methanesulfonyl)-2-methyl-D-prolinate"                    
YEK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (2~{R})-2-methyl-1-methylsulfonyl-pyrrolidine-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YEK "Create component" 2023-01-26 RCSB 
YEK "Initial release"  2023-02-15 RCSB 
# 
