data_4ZD # _chem_comp.id 4ZD _chem_comp.name "(2E)-3-(phenylsulfanyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-01 _chem_comp.pdbx_modified_date 2016-08-05 _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 180.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZD _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 5CBJ _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 4ZD C10 C1 C 0 1 Y N N 34.280 76.348 65.045 -3.872 1.047 -0.038 C10 4ZD 1 4ZD O01 O1 O 0 1 N N N 27.658 74.682 62.528 3.061 1.626 -0.228 O01 4ZD 2 4ZD C02 C2 C 0 1 N N N 29.005 74.479 62.393 3.395 0.470 -0.043 C02 4ZD 3 4ZD O03 O2 O 0 1 N N N 29.546 73.975 63.380 4.704 0.154 0.060 O03 4ZD 4 4ZD C04 C3 C 0 1 N N N 29.677 75.119 61.238 2.416 -0.539 0.062 C04 4ZD 5 4ZD C05 C4 C 0 1 N N N 30.188 76.359 61.328 1.105 -0.223 -0.042 C05 4ZD 6 4ZD S06 S1 S 0 1 N N N 31.855 76.720 61.139 -0.118 -1.484 0.090 S06 4ZD 7 4ZD C07 C5 C 0 1 Y N N 32.772 76.571 62.643 -1.579 -0.500 0.041 C07 4ZD 8 4ZD C08 C6 C 0 1 Y N N 33.588 77.622 63.099 -2.082 0.059 1.209 C08 4ZD 9 4ZD C09 C7 C 0 1 Y N N 34.333 77.518 64.282 -3.227 0.830 1.166 C09 4ZD 10 4ZD C11 C8 C 0 1 Y N N 33.473 75.298 64.609 -3.376 0.488 -1.202 C11 4ZD 11 4ZD C12 C9 C 0 1 Y N N 32.731 75.406 63.425 -2.232 -0.284 -1.166 C12 4ZD 12 4ZD H1 H1 H 0 1 N N N 34.854 76.259 65.956 -4.767 1.650 -0.068 H1 4ZD 13 4ZD H2 H2 H 0 1 N N N 28.896 73.825 64.056 5.299 0.911 -0.025 H2 4ZD 14 4ZD H3 H3 H 0 1 N N N 29.758 74.579 60.306 2.713 -1.565 0.226 H3 4ZD 15 4ZD H5 H5 H 0 1 N N N 29.510 77.175 61.531 0.808 0.802 -0.205 H5 4ZD 16 4ZD H7 H7 H 0 1 N N N 33.642 78.534 62.522 -1.579 -0.110 2.149 H7 4ZD 17 4ZD H8 H8 H 0 1 N N N 34.949 78.344 64.605 -3.619 1.265 2.074 H8 4ZD 18 4ZD H9 H9 H 0 1 N N N 33.419 74.390 65.191 -3.885 0.656 -2.140 H9 4ZD 19 4ZD H10 H10 H 0 1 N N N 32.116 74.577 63.108 -1.844 -0.717 -2.076 H10 4ZD 20 # 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 4ZD S06 C05 SING N N 1 4ZD S06 C07 SING N N 2 4ZD C04 C05 DOUB N E 3 4ZD C04 C02 SING N N 4 4ZD C02 O01 DOUB N N 5 4ZD C02 O03 SING N N 6 4ZD C07 C08 DOUB Y N 7 4ZD C07 C12 SING Y N 8 4ZD C08 C09 SING Y N 9 4ZD C12 C11 DOUB Y N 10 4ZD C09 C10 DOUB Y N 11 4ZD C11 C10 SING Y N 12 4ZD C10 H1 SING N N 13 4ZD O03 H2 SING N N 14 4ZD C04 H3 SING N N 15 4ZD C05 H5 SING N N 16 4ZD C08 H7 SING N N 17 4ZD C09 H8 SING N N 18 4ZD C11 H9 SING N N 19 4ZD C12 H10 SING N N 20 # 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 4ZD SMILES ACDLabs 12.01 "c1ccc(S[C@H]=CC(=O)O)cc1" 4ZD InChI InChI 1.03 "InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)" 4ZD InChIKey InChI 1.03 QCLSYKCZWZYPIX-UHFFFAOYSA-N 4ZD SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C\Sc1ccccc1" 4ZD SMILES CACTVS 3.385 "OC(=O)C=CSc1ccccc1" 4ZD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)SC=CC(=O)O" 4ZD SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)SC=CC(=O)O" # 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 4ZD "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(phenylsulfanyl)prop-2-enoic acid" 4ZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-phenylsulfanylprop-2-enoic 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 4ZD "Create component" 2015-07-01 RCSB 4ZD "Initial release" 2016-08-10 RCSB #