data_WLP
# 
_chem_comp.id                                    WLP 
_chem_comp.name                                  2-chlorobenzene-1-thiol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Cl S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-10-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        144.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WLP 
_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        5RXV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
WLP C10 C1  C  0 1 Y N N N N N -30.335 7.765  7.236 1.214  -1.400 0.014  C10 WLP 1  
WLP C06 C2  C  0 1 Y N N N N N -31.359 9.231  5.636 0.079  0.715  -0.015 C06 WLP 2  
WLP C07 C3  C  0 1 Y N N N N N -31.580 8.157  4.780 1.305  1.369  -0.012 C07 WLP 3  
WLP C08 C4  C  0 1 Y N N N N N -31.176 6.882  5.153 2.477  0.638  -0.001 C08 WLP 4  
WLP C09 C5  C  0 1 Y N N N N N -30.550 6.692  6.385 2.432  -0.744 0.011  C09 WLP 5  
WLP C11 C6  C  0 1 Y N N N N N -30.745 9.033  6.857 0.038  -0.675 -0.001 C11 WLP 6  
WLP S03 S1  S  0 1 N N N N N N -31.857 10.912 5.190 -1.418 1.643  -0.034 S03 WLP 7  
WLP CL1 CL1 CL 0 0 N N N N N N -30.488 10.444 7.910 -1.490 -1.499 -0.005 CL1 WLP 8  
WLP H1  H1  H  0 1 N N N N N N -29.851 7.613  8.189 1.183  -2.479 0.024  H1  WLP 9  
WLP H2  H2  H  0 1 N N N N N N -32.065 8.314  3.828 1.341  2.448  -0.022 H2  WLP 10 
WLP H3  H3  H  0 1 N N N N N N -31.345 6.043  4.494 3.430  1.147  0.000  H3  WLP 11 
WLP H4  H4  H  0 1 N N N N N N -30.231 5.703  6.678 3.350  -1.313 0.019  H4  WLP 12 
WLP H5  H5  H  0 1 N N N N N N -31.480 11.591 6.233 -1.684 1.815  1.273  H5  WLP 13 
# 
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 
WLP C07 C08 DOUB Y N 1  
WLP C07 C06 SING Y N 2  
WLP C08 C09 SING Y N 3  
WLP S03 C06 SING N N 4  
WLP C06 C11 DOUB Y N 5  
WLP C09 C10 DOUB Y N 6  
WLP C11 C10 SING Y N 7  
WLP C11 CL1 SING N N 8  
WLP C10 H1  SING N N 9  
WLP C07 H2  SING N N 10 
WLP C08 H3  SING N N 11 
WLP C09 H4  SING N N 12 
WLP S03 H5  SING N N 13 
# 
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 
WLP SMILES           ACDLabs              12.01 "c1cccc(c1Cl)S"                               
WLP InChI            InChI                1.03  "InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H" 
WLP InChIKey         InChI                1.03  PWOBDMNCYMQTCE-UHFFFAOYSA-N                   
WLP SMILES_CANONICAL CACTVS               3.385 Sc1ccccc1Cl                                   
WLP SMILES           CACTVS               3.385 Sc1ccccc1Cl                                   
WLP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)S)Cl"                             
WLP SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)S)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 
WLP "SYSTEMATIC NAME" ACDLabs              12.01 2-chlorobenzene-1-thiol 
WLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-chloranylbenzenethiol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WLP "Create component" 2020-10-30 RCSB 
WLP "Initial release"  2020-11-11 RCSB 
WLP "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WLP 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S03 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
