data_4YZ # _chem_comp.id 4YZ _chem_comp.name "3-[(4-chlorophenyl)sulfanyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-07-22 _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 216.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YZ _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 5C9R _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 4YZ C10 C1 C 0 1 Y N N 31.051 75.602 60.738 -3.219 0.277 0.003 C10 4YZ 1 4YZ C13 C2 C 0 1 Y N N 32.345 75.219 62.769 -1.808 -1.658 0.000 C13 4YZ 2 4YZ O01 O1 O 0 1 N N N 36.707 80.183 61.876 3.899 1.766 0.000 O01 4YZ 3 4YZ C02 C3 C 0 1 N N N 37.224 79.603 63.019 4.375 0.656 -0.000 C02 4YZ 4 4YZ O03 O2 O 0 1 N N N 38.453 79.735 63.213 5.708 0.497 -0.001 O03 4YZ 5 4YZ C04 C4 C 0 1 N N N 36.367 78.698 63.847 3.473 -0.551 -0.001 C04 4YZ 6 4YZ C05 C5 C 0 1 N N N 35.143 78.296 63.045 2.012 -0.096 -0.000 C05 4YZ 7 4YZ S06 S1 S 0 1 N N N 34.171 76.997 63.854 0.926 -1.549 -0.001 S06 4YZ 8 4YZ C07 C6 C 0 1 Y N N 32.983 76.456 62.662 -0.686 -0.839 0.000 C07 4YZ 9 4YZ C08 C7 C 0 1 Y N N 32.632 77.264 61.558 -0.839 0.543 0.002 C08 4YZ 10 4YZ C09 C8 C 0 1 Y N N 31.678 76.851 60.603 -2.104 1.096 0.003 C09 4YZ 11 4YZ CL11 CL1 CL 0 0 N N N 29.860 75.042 59.622 -4.808 0.977 -0.002 CL11 4YZ 12 4YZ C12 C9 C 0 1 Y N N 31.399 74.802 61.833 -3.071 -1.099 0.001 C12 4YZ 13 4YZ H1 H1 H 0 1 N N N 32.590 74.569 63.596 -1.693 -2.732 -0.001 H1 4YZ 14 4YZ H2 H2 H 0 1 N N N 38.834 80.237 62.502 6.246 1.301 -0.001 H2 4YZ 15 4YZ H3 H3 H 0 1 N N N 36.939 77.799 64.121 3.667 -1.150 -0.891 H3 4YZ 16 4YZ H4 H4 H 0 1 N N N 36.052 79.224 64.760 3.667 -1.151 0.889 H4 4YZ 17 4YZ H5 H5 H 0 1 N N N 34.504 79.181 62.911 1.818 0.502 0.890 H5 4YZ 18 4YZ H6 H6 H 0 1 N N N 35.472 77.929 62.062 1.818 0.503 -0.890 H6 4YZ 19 4YZ H7 H7 H 0 1 N N N 33.108 78.227 61.441 0.032 1.182 0.002 H7 4YZ 20 4YZ H8 H8 H 0 1 N N N 31.431 77.494 59.771 -2.223 2.170 0.004 H8 4YZ 21 4YZ H9 H9 H 0 1 N N N 30.924 73.840 61.956 -3.943 -1.735 0.001 H9 4YZ 22 # 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 4YZ CL11 C10 SING N N 1 4YZ C09 C10 DOUB Y N 2 4YZ C09 C08 SING Y N 3 4YZ C10 C12 SING Y N 4 4YZ C08 C07 DOUB Y N 5 4YZ C12 C13 DOUB Y N 6 4YZ O01 C02 DOUB N N 7 4YZ C07 C13 SING Y N 8 4YZ C07 S06 SING N N 9 4YZ C02 O03 SING N N 10 4YZ C02 C04 SING N N 11 4YZ C05 C04 SING N N 12 4YZ C05 S06 SING N N 13 4YZ C13 H1 SING N N 14 4YZ O03 H2 SING N N 15 4YZ C04 H3 SING N N 16 4YZ C04 H4 SING N N 17 4YZ C05 H5 SING N N 18 4YZ C05 H6 SING N N 19 4YZ C08 H7 SING N N 20 4YZ C09 H8 SING N N 21 4YZ C12 H9 SING N N 22 # 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 4YZ SMILES ACDLabs 12.01 "c1(ccc(SCCC(=O)O)cc1)Cl" 4YZ InChI InChI 1.03 "InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)" 4YZ InChIKey InChI 1.03 JGJULSJGGIMHBK-UHFFFAOYSA-N 4YZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCSc1ccc(Cl)cc1" 4YZ SMILES CACTVS 3.385 "OC(=O)CCSc1ccc(Cl)cc1" 4YZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1SCCC(=O)O)Cl" 4YZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1SCCC(=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 4YZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-chlorophenyl)sulfanyl]propanoic acid" 4YZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(4-chlorophenyl)sulfanylpropanoic 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 4YZ "Create component" 2015-06-29 RCSB 4YZ "Initial release" 2016-07-27 RCSB #