data_8YJ
# 
_chem_comp.id                                    8YJ 
_chem_comp.name                                  "2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-20 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        306.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8YJ 
_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        5V6Z 
_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 
8YJ CAA C1  C  0 1 Y N N 43.958 -12.931 11.836 4.139  -0.317 -0.003 CAA 8YJ 1  
8YJ CAB C2  C  0 1 Y N N 43.924 -14.195 12.387 4.991  -1.426 -0.004 CAB 8YJ 2  
8YJ CAC C3  C  0 1 Y N N 43.331 -15.209 11.673 4.463  -2.698 -0.001 CAC 8YJ 3  
8YJ CAD C4  C  0 1 Y N N 42.759 -14.984 10.435 3.089  -2.887 0.004  CAD 8YJ 4  
8YJ CAE C5  C  0 1 Y N N 42.758 -13.729 9.906  2.235  -1.804 0.005  CAE 8YJ 5  
8YJ CAF C6  C  0 1 Y N N 43.388 -12.699 10.580 2.748  -0.512 0.008  CAF 8YJ 6  
8YJ CAH C7  C  0 1 N N N 41.745 -10.708 10.660 0.063  0.019  0.005  CAH 8YJ 7  
8YJ CAI C8  C  0 1 N N N 40.680 -10.873 9.604  -1.050 1.034  0.005  CAI 8YJ 8  
8YJ CAJ C9  C  0 1 Y N N 40.917 -10.201 8.262  -2.452 0.589  0.003  CAJ 8YJ 9  
8YJ CAK C10 C  0 1 Y N N 41.484 -10.900 7.197  -3.488 1.528  0.003  CAK 8YJ 10 
8YJ CAL C11 C  0 1 Y N N 41.718 -10.280 5.981  -4.799 1.104  0.000  CAL 8YJ 11 
8YJ CAM C12 C  0 1 Y N N 41.419 -8.936  5.856  -5.092 -0.251 -0.003 CAM 8YJ 12 
8YJ CAN C13 C  0 1 Y N N 40.887 -8.222  6.924  -4.071 -1.187 -0.003 CAN 8YJ 13 
8YJ CAO C14 C  0 1 Y N N 40.647 -8.850  8.132  -2.755 -0.777 -0.006 CAO 8YJ 14 
8YJ CAP C15 C  0 1 N N N 44.602 -11.838 12.614 4.696  1.046  -0.007 CAP 8YJ 15 
8YJ OAQ O1  O  0 1 N N N 43.979 -11.330 13.577 6.032  1.228  -0.012 OAQ 8YJ 16 
8YJ OAR O2  O  0 1 N N N 45.776 -11.498 12.311 3.952  2.007  -0.006 OAR 8YJ 17 
8YJ OAS O3  O  0 1 N N N 39.725 -11.565 9.808  -0.791 2.219  0.008  OAS 8YJ 18 
8YJ SAG S1  S  0 1 N N N 43.298 -11.119 9.806  1.659  0.873  0.009  SAG 8YJ 19 
8YJ CLA CL1 CL 0 0 N N N 41.734 -8.109  4.312  -6.747 -0.777 -0.006 CLA 8YJ 20 
8YJ H1  H1  H  0 1 N N N 44.354 -14.384 13.359 6.062  -1.285 -0.009 H1  8YJ 21 
8YJ H2  H2  H  0 1 N N N 43.312 -16.205 12.089 5.123  -3.553 -0.002 H2  8YJ 22 
8YJ H3  H3  H  0 1 N N N 42.314 -15.802 9.888  2.686  -3.889 0.006  H3  8YJ 23 
8YJ H4  H4  H  0 1 N N N 42.267 -13.539 8.963  1.166  -1.961 0.007  H4  8YJ 24 
8YJ H5  H5  H  0 1 N N N 41.767 -9.673  11.032 -0.016 -0.607 0.894  H5  8YJ 25 
8YJ H6  H6  H  0 1 N N N 41.569 -11.396 11.500 -0.013 -0.604 -0.886 H6  8YJ 26 
8YJ H7  H7  H  0 1 N N N 41.745 -11.941 7.322  -3.262 2.584  0.006  H7  8YJ 27 
8YJ H8  H8  H  0 1 N N N 42.125 -10.834 5.148  -5.600 1.828  0.001  H8  8YJ 28 
8YJ H9  H9  H  0 1 N N N 40.660 -7.172  6.809  -4.307 -2.241 -0.005 H9  8YJ 29 
8YJ H10 H10 H  0 1 N N N 40.252 -8.291  8.967  -1.960 -1.508 -0.007 H10 8YJ 30 
8YJ H11 H11 H  0 1 N N N 44.528 -10.683 14.004 6.350  2.141  -0.014 H11 8YJ 31 
# 
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 
8YJ CLA CAM SING N N 1  
8YJ CAM CAL DOUB Y N 2  
8YJ CAM CAN SING Y N 3  
8YJ CAL CAK SING Y N 4  
8YJ CAN CAO DOUB Y N 5  
8YJ CAK CAJ DOUB Y N 6  
8YJ CAO CAJ SING Y N 7  
8YJ CAJ CAI SING N N 8  
8YJ CAI OAS DOUB N N 9  
8YJ CAI CAH SING N N 10 
8YJ SAG CAF SING N N 11 
8YJ SAG CAH SING N N 12 
8YJ CAE CAD DOUB Y N 13 
8YJ CAE CAF SING Y N 14 
8YJ CAD CAC SING Y N 15 
8YJ CAF CAA DOUB Y N 16 
8YJ CAC CAB DOUB Y N 17 
8YJ CAA CAB SING Y N 18 
8YJ CAA CAP SING N N 19 
8YJ OAR CAP DOUB N N 20 
8YJ CAP OAQ SING N N 21 
8YJ CAB H1  SING N N 22 
8YJ CAC H2  SING N N 23 
8YJ CAD H3  SING N N 24 
8YJ CAE H4  SING N N 25 
8YJ CAH H5  SING N N 26 
8YJ CAH H6  SING N N 27 
8YJ CAK H7  SING N N 28 
8YJ CAL H8  SING N N 29 
8YJ CAN H9  SING N N 30 
8YJ CAO H10 SING N N 31 
8YJ OAQ H11 SING N N 32 
# 
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 
8YJ SMILES           ACDLabs              12.01 "c1(ccccc1SCC(=O)c2ccc(cc2)Cl)C(O)=O"                                                                
8YJ InChI            InChI                1.03  "InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)" 
8YJ InChIKey         InChI                1.03  SWPTTWQFPBNDMV-UHFFFAOYSA-N                                                                          
8YJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2"                                                                  
8YJ SMILES           CACTVS               3.385 "OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2"                                                                  
8YJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl"                                                              
8YJ SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)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 
8YJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid"          
8YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanylbenzoic 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 
8YJ "Create component" 2017-03-20 RCSB 
8YJ "Initial release"  2018-03-21 RCSB 
# 
