data_S3C # _chem_comp.id S3C _chem_comp.name "(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Cl3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2014-11-14 _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 283.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3C _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 4PVO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S3C C10 C10 C 0 1 Y N N -24.778 -9.086 62.418 1.111 0.402 0.331 C10 S3C 1 S3C C15 C15 C 0 1 Y N N -23.033 -10.147 64.304 2.112 -2.111 -0.305 C15 S3C 2 S3C CL1 CL1 CL 0 0 N N N -21.316 -8.066 64.098 -0.270 -3.360 -0.010 CL1 S3C 3 S3C C2 C2 C 0 1 Y N N -22.748 -8.946 63.683 0.774 -1.973 0.002 C2 S3C 4 S3C C3 C3 C 0 1 Y N N -23.594 -8.424 62.723 0.261 -0.710 0.324 C3 S3C 5 S3C C4 C4 C 0 1 N N N -23.285 -7.122 62.024 -1.164 -0.554 0.652 C4 S3C 6 S3C C5 C5 C 0 1 N N N -22.852 -7.184 60.572 -1.948 0.255 -0.101 C5 S3C 7 S3C C6 C6 C 0 1 N N N -22.447 -5.856 59.971 -3.334 0.520 0.306 C6 S3C 8 S3C O7 O7 O 0 1 N N N -22.329 -4.796 60.680 -4.114 1.325 -0.443 O7 S3C 9 S3C O8 O8 O 0 1 N N N -22.214 -5.840 58.753 -3.777 0.014 1.319 O8 S3C 10 S3C S9 S9 S 0 1 N N N -22.931 -8.603 59.675 -1.305 0.988 -1.568 S9 S3C 11 S3C CL2 CL2 CL 0 0 N N N -25.913 -8.426 61.274 0.488 1.971 0.735 CL2 S3C 12 S3C C12 C12 C 0 1 Y N N -25.047 -10.287 63.037 2.448 0.245 0.022 C12 S3C 13 S3C CL3 CL3 CL 0 0 N N N -26.505 -11.151 62.625 3.506 1.622 0.030 CL3 S3C 14 S3C C14 C14 C 0 1 Y N N -24.183 -10.802 63.979 2.947 -1.007 -0.295 C14 S3C 15 S3C H1 H1 H 0 1 N N N -22.355 -10.560 65.036 2.510 -3.084 -0.553 H1 S3C 16 S3C H2 H2 H 0 1 N N N -23.370 -6.178 62.541 -1.585 -1.083 1.494 H2 S3C 17 S3C H4 H4 H 0 1 N N N -22.054 -4.074 60.127 -5.019 1.470 -0.135 H4 S3C 18 S3C H5 H5 H 0 1 N N N -24.420 -11.736 64.466 3.993 -1.123 -0.536 H5 S3C 19 S3C H3 H3 H 0 1 N N N -22.602 -8.190 58.487 -2.346 1.703 -2.031 H3 S3C 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 S3C O8 C6 DOUB N N 1 S3C S9 C5 SING N N 2 S3C C6 C5 SING N N 3 S3C C6 O7 SING N N 4 S3C C5 C4 DOUB N Z 5 S3C CL2 C10 SING N N 6 S3C C4 C3 SING N N 7 S3C C10 C3 DOUB Y N 8 S3C C10 C12 SING Y N 9 S3C CL3 C12 SING N N 10 S3C C3 C2 SING Y N 11 S3C C12 C14 DOUB Y N 12 S3C C2 CL1 SING N N 13 S3C C2 C15 DOUB Y N 14 S3C C14 C15 SING Y N 15 S3C C15 H1 SING N N 16 S3C C4 H2 SING N N 17 S3C O7 H4 SING N N 18 S3C C14 H5 SING N N 19 S3C S9 H3 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 S3C SMILES ACDLabs 12.01 "Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl" S3C InChI InChI 1.03 "InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-" S3C InChIKey InChI 1.03 ZCOCHUAGSBNGCP-CLTKARDFSA-N S3C SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl" S3C SMILES CACTVS 3.385 "OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl" S3C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl" S3C SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)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 S3C "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid" S3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-2-sulfanyl-3-[2,3,6-tris(chloranyl)phenyl]prop-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 S3C "Create component" 2014-04-08 PDBJ S3C "Initial release" 2014-11-19 RCSB #