data_WL6
# 
_chem_comp.id                                    WL6 
_chem_comp.name                                  "4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-15 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        266.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WL6 
_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        7G0Q 
_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 
WL6 C01  C1  C  0 1 Y N N 6.277 7.898 20.307 -0.602 -0.901 -0.073 C01  WL6 1  
WL6 C02  C2  C  0 1 Y N N 5.400 7.537 21.404 -1.998 -0.400 -0.030 C02  WL6 2  
WL6 N03  N1  N  0 1 Y N N 5.798 7.971 19.011 0.426  -0.356 -0.761 N03  WL6 3  
WL6 C05  C3  C  0 1 Y N N 4.189 6.923 21.123 -2.958 -1.069 0.726  C05  WL6 4  
WL6 C06  C4  C  0 1 Y N N 5.781 7.786 22.702 -2.351 0.745  -0.742 C06  WL6 5  
WL6 C07  C5  C  0 1 Y N N 6.807 8.403 18.272 1.461  -1.119 -0.511 C07  WL6 6  
WL6 O08  O1  O  0 1 Y N N 7.909 8.510 19.099 1.045  -2.091 0.307  O08  WL6 7  
WL6 C10  C6  C  0 1 Y N N 5.006 7.421 23.732 -3.651 1.207  -0.699 C10  WL6 8  
WL6 C11  C7  C  0 1 N N N 6.742 8.594 16.824 2.858  -0.936 -1.045 C11  WL6 9  
WL6 C13  C8  C  0 1 N N N 7.759 7.696 16.165 3.660  -0.055 -0.085 C13  WL6 10 
WL6 C15  C9  C  0 1 N N N 7.424 6.268 16.293 5.079  0.130  -0.628 C15  WL6 11 
WL6 C16  C10 C  0 1 N N N 6.473 5.760 15.259 5.869  0.998  0.318  C16  WL6 12 
WL6 N04  N2  N  0 1 Y N N 7.544 8.178 20.389 -0.135 -1.951 0.553  N04  WL6 13 
WL6 C09  C11 C  0 1 Y N N 3.380 6.519 22.173 -4.255 -0.598 0.763  C09  WL6 14 
WL6 C12  C12 C  0 1 Y N N 3.750 6.773 23.511 -4.602 0.537  0.050  C12  WL6 15 
WL6 CL14 CL1 CL 0 0 N N N 2.740 6.352 24.714 -6.235 1.124  0.100  CL14 WL6 16 
WL6 O17  O2  O  0 1 N N N 6.112 4.584 15.199 5.350  1.424  1.322  O17  WL6 17 
WL6 O18  O3  O  0 1 N N N 5.933 6.578 14.444 7.148  1.298  0.044  O18  WL6 18 
WL6 H19  H1  H  0 1 N N N 3.881 6.762 20.101 -2.688 -1.954 1.283  H19  WL6 19 
WL6 H20  H2  H  0 1 N N N 6.720 8.284 22.894 -1.610 1.269  -1.327 H20  WL6 20 
WL6 H22  H3  H  0 1 N N N 5.334 7.618 24.742 -3.926 2.094  -1.251 H22  WL6 21 
WL6 H24  H4  H  0 1 N N N 5.735 8.338 16.463 3.342  -1.909 -1.137 H24  WL6 22 
WL6 H23  H5  H  0 1 N N N 6.963 9.643 16.580 2.813  -0.460 -2.024 H23  WL6 23 
WL6 H25  H6  H  0 1 N N N 7.813 7.950 15.096 3.176  0.917  0.006  H25  WL6 24 
WL6 H26  H7  H  0 1 N N N 8.739 7.871 16.633 3.705  -0.532 0.894  H26  WL6 25 
WL6 H27  H8  H  0 1 N N N 8.356 5.688 16.217 5.563  -0.842 -0.719 H27  WL6 26 
WL6 H28  H9  H  0 1 N N N 6.972 6.108 17.283 5.034  0.607  -1.607 H28  WL6 27 
WL6 H21  H10 H  0 1 N N N 2.454 6.003 21.965 -5.000 -1.116 1.349  H21  WL6 28 
WL6 H1   H11 H  0 1 N N N 5.308 6.116 13.898 7.614  1.857  0.680  H1   WL6 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 
WL6 C01 C02  SING N N 1  
WL6 C01 N03  SING Y N 2  
WL6 C01 N04  DOUB Y N 3  
WL6 C02 C05  DOUB Y N 4  
WL6 C02 C06  SING Y N 5  
WL6 N03 C07  DOUB Y N 6  
WL6 N04 O08  SING Y N 7  
WL6 C07 O08  SING Y N 8  
WL6 C05 C09  SING Y N 9  
WL6 C06 C10  DOUB Y N 10 
WL6 C07 C11  SING N N 11 
WL6 C09 C12  DOUB Y N 12 
WL6 C10 C12  SING Y N 13 
WL6 C11 C13  SING N N 14 
WL6 C12 CL14 SING N N 15 
WL6 C13 C15  SING N N 16 
WL6 C15 C16  SING N N 17 
WL6 C16 O17  DOUB N N 18 
WL6 C16 O18  SING N N 19 
WL6 C05 H19  SING N N 20 
WL6 C06 H20  SING N N 21 
WL6 C10 H22  SING N N 22 
WL6 C11 H24  SING N N 23 
WL6 C11 H23  SING N N 24 
WL6 C13 H25  SING N N 25 
WL6 C13 H26  SING N N 26 
WL6 C15 H27  SING N N 27 
WL6 C15 H28  SING N N 28 
WL6 C09 H21  SING N N 29 
WL6 O18 H1   SING N N 30 
# 
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 
WL6 SMILES           ACDLabs              12.01 "O=C(O)CCCc1nc(no1)c1ccc(Cl)cc1"                                                                 
WL6 InChI            InChI                1.06  "InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)" 
WL6 InChIKey         InChI                1.06  ROMPPAWVATWIKR-UHFFFAOYSA-N                                                                      
WL6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCc1onc(n1)c2ccc(Cl)cc2"                                                                 
WL6 SMILES           CACTVS               3.385 "OC(=O)CCCc1onc(n1)c2ccc(Cl)cc2"                                                                 
WL6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)CCCC(=O)O)Cl"                                                                 
WL6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)CCCC(=O)O)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 
WL6 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" 
WL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic 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 
WL6 "Create component" 2023-05-15 RCSB 
WL6 "Initial release"  2023-06-14 RCSB 
# 
