data_W3H
# 
_chem_comp.id                                    W3H 
_chem_comp.name                                  "(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 Cl O4 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                        262.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3H 
_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        7FK1 
_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 
W3H C7  C1  C  0 1 Y N N 41.977 29.186 24.788 -3.455 0.156  -0.113 C7  W3H 1  
W3H C8  C2  C  0 1 Y N N 42.369 29.689 26.016 -2.899 -0.996 0.415  C8  W3H 2  
W3H C9  C3  C  0 1 Y N N 43.678 29.508 26.435 -1.539 -1.059 0.654  C9  W3H 3  
W3H O1  O1  O  0 1 N N N 47.021 30.958 30.483 3.250  1.413  -0.436 O1  W3H 4  
W3H C1  C4  C  0 1 N N R 46.983 29.369 27.209 1.701  -0.694 -0.873 C1  W3H 5  
W3H C5  C5  C  0 1 Y N N 44.177 28.404 24.358 -1.290 1.179  -0.162 C5  W3H 6  
W3H C6  C6  C  0 1 Y N N 42.871 28.574 23.947 -2.650 1.243  -0.401 C6  W3H 7  
W3H C4  C7  C  0 1 Y N N 44.562 28.819 25.621 -0.735 0.028  0.366  C4  W3H 8  
W3H C3  C8  C  0 1 N N N 47.357 30.550 29.355 3.892  0.390  -0.456 C3  W3H 9  
W3H O3  O2  O  0 1 N N N 45.700 27.150 27.247 1.126  -1.011 1.713  O3  W3H 10 
W3H C2  C9  C  0 1 N N N 46.287 29.929 28.452 3.202  -0.929 -0.691 C2  W3H 11 
W3H CL  CL1 CL 0 0 N N N 40.300 29.247 24.328 -5.162 0.233  -0.420 CL  W3H 12 
W3H S   S1  S  0 1 N N N 46.054 28.171 26.300 0.998  -0.052 0.672  S   W3H 13 
W3H O2  O3  O  0 1 N N N 46.899 27.805 25.199 1.383  1.301  0.871  O2  W3H 14 
W3H C   C10 C  0 1 N N N 48.024 28.336 27.608 1.018  -2.014 -1.234 C   W3H 15 
W3H O   O4  O  0 1 N N N 48.526 30.629 28.925 5.221  0.429  -0.269 O   W3H 16 
W3H H1  H1  H  0 1 N N N 41.663 30.216 26.641 -3.527 -1.845 0.641  H1  W3H 17 
W3H H2  H2  H  0 1 N N N 44.005 29.900 27.387 -1.104 -1.958 1.066  H2  W3H 18 
W3H H3  H3  H  0 1 N N N 47.367 30.146 26.532 1.541  0.029  -1.672 H3  W3H 19 
W3H H4  H4  H  0 1 N N N 44.898 27.948 23.695 -0.662 2.028  -0.387 H4  W3H 20 
W3H H5  H5  H  0 1 N N N 42.556 28.229 22.973 -3.084 2.142  -0.814 H5  W3H 21 
W3H H7  H7  H  0 1 N N N 45.557 30.697 28.157 3.367  -1.582 0.166  H7  W3H 22 
W3H H8  H8  H  0 1 N N N 45.771 29.119 28.988 3.608  -1.396 -1.588 H8  W3H 23 
W3H H10 H10 H  0 1 N N N 48.515 27.943 26.706 -0.051 -1.847 -1.363 H10 W3H 24 
W3H H11 H11 H  0 1 N N N 48.776 28.806 28.260 1.441  -2.399 -2.162 H11 W3H 25 
W3H H12 H12 H  0 1 N N N 49.079 31.035 29.582 5.619  1.298  -0.123 H12 W3H 26 
W3H H6  H6  H  0 1 N N N 47.535 27.512 28.148 1.179  -2.737 -0.434 H6  W3H 27 
# 
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 
W3H C7 C8  DOUB Y N 1  
W3H C7 C6  SING Y N 2  
W3H C7 CL  SING N N 3  
W3H C8 C9  SING Y N 4  
W3H C9 C4  DOUB Y N 5  
W3H O1 C3  DOUB N N 6  
W3H C1 C2  SING N N 7  
W3H C1 S   SING N N 8  
W3H C1 C   SING N N 9  
W3H C5 C6  DOUB Y N 10 
W3H C5 C4  SING Y N 11 
W3H C4 S   SING N N 12 
W3H C3 C2  SING N N 13 
W3H C3 O   SING N N 14 
W3H O3 S   DOUB N N 15 
W3H S  O2  DOUB N N 16 
W3H C8 H1  SING N N 17 
W3H C9 H2  SING N N 18 
W3H C1 H3  SING N N 19 
W3H C5 H4  SING N N 20 
W3H C6 H5  SING N N 21 
W3H C2 H7  SING N N 22 
W3H C2 H8  SING N N 23 
W3H C  H10 SING N N 24 
W3H C  H11 SING N N 25 
W3H O  H12 SING N N 26 
W3H C  H6  SING N N 27 
# 
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 
W3H SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O"                                                                   
W3H InChI            InChI                1.06  "InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1" 
W3H InChIKey         InChI                1.06  NPUIQANQRDIHLU-SSDOTTSWSA-N                                                                          
W3H SMILES_CANONICAL CACTVS               3.385 "C[C@H](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1"                                                             
W3H SMILES           CACTVS               3.385 "C[CH](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1"                                                              
W3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl"                                                               
W3H SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl"                                                                   
# 
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 
W3H "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid" 
W3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-(4-chlorophenyl)sulfonylbutanoic 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 
W3H "Create component" 2022-09-02 RCSB 
W3H "Initial release"  2022-11-02 RCSB 
# 
