data_GF8 # _chem_comp.id GF8 _chem_comp.name "2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Cl2 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-14 _chem_comp.pdbx_modified_date 2019-02-22 _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 264.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GF8 _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 6HN2 _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 GF8 C13 C1 C 0 1 Y N N 18.641 20.731 2.087 2.719 -0.578 -0.235 C13 GF8 1 GF8 C15 C2 C 0 1 Y N N 17.857 20.009 1.193 1.459 -0.611 -0.805 C15 GF8 2 GF8 C02 C3 C 0 1 N N N 19.522 18.503 -2.423 -5.380 -0.069 -0.391 C02 GF8 3 GF8 C03 C4 C 0 1 N N N 18.155 18.962 -2.924 -3.987 -0.033 0.241 C03 GF8 4 GF8 C05 C5 C 0 1 N N N 16.512 18.972 -1.145 -1.679 0.275 -0.475 C05 GF8 5 GF8 C07 C6 C 0 1 N N N 15.709 19.764 -0.133 -0.648 0.518 -1.547 C07 GF8 6 GF8 C08 C7 C 0 1 Y N N 16.604 20.504 0.842 0.724 0.554 -0.925 C08 GF8 7 GF8 C09 C8 C 0 1 Y N N 16.161 21.703 1.387 1.247 1.751 -0.473 C09 GF8 8 GF8 C10 C9 C 0 1 Y N N 16.945 22.417 2.290 2.506 1.786 0.097 C10 GF8 9 GF8 C11 C10 C 0 1 Y N N 18.194 21.921 2.630 3.240 0.620 0.222 C11 GF8 10 GF8 N04 N1 N 0 1 N N N 17.380 19.639 -1.900 -2.985 0.203 -0.801 N04 GF8 11 GF8 O06 O1 O 0 1 N N N 16.353 17.767 -1.252 -1.334 0.144 0.680 O06 GF8 12 GF8 S01 S1 S 0 1 N N N 20.504 19.919 -1.871 -6.622 -0.362 0.899 S01 GF8 13 GF8 CL1 CL1 CL 0 0 N N N 19.254 22.807 3.776 4.818 0.661 0.946 CL1 GF8 14 GF8 CL2 CL2 CL 0 0 N N N 20.259 20.140 2.569 3.643 -2.041 -0.085 CL2 GF8 15 GF8 H1 H1 H 0 1 N N N 18.215 19.079 0.778 1.050 -1.546 -1.158 H1 GF8 16 GF8 H2 H2 H 0 1 N N N 19.384 17.808 -1.582 -5.583 0.883 -0.880 H2 GF8 17 GF8 H3 H3 H 0 1 N N N 20.053 17.990 -3.239 -5.425 -0.872 -1.126 H3 GF8 18 GF8 H4 H4 H 0 1 N N N 18.303 19.653 -3.767 -3.943 0.770 0.977 H4 GF8 19 GF8 H5 H5 H 0 1 N N N 17.592 18.081 -3.266 -3.785 -0.986 0.730 H5 GF8 20 GF8 H6 H6 H 0 1 N N N 15.084 20.495 -0.668 -0.692 -0.285 -2.283 H6 GF8 21 GF8 H7 H7 H 0 1 N N N 15.065 19.073 0.430 -0.850 1.471 -2.036 H7 GF8 22 GF8 H8 H8 H 0 1 N N N 15.192 22.088 1.106 0.672 2.661 -0.567 H8 GF8 23 GF8 H9 H9 H 0 1 N N N 16.586 23.341 2.718 2.914 2.721 0.449 H9 GF8 24 GF8 H10 H10 H 0 1 N N N 17.501 20.622 -1.760 -3.261 0.308 -1.725 H10 GF8 25 GF8 H11 H11 H 0 1 N N N 21.608 19.349 -1.488 -7.778 -0.369 0.211 H11 GF8 26 # # 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 GF8 C03 C02 SING N N 1 GF8 C03 N04 SING N N 2 GF8 C02 S01 SING N N 3 GF8 N04 C05 SING N N 4 GF8 O06 C05 DOUB N N 5 GF8 C05 C07 SING N N 6 GF8 C07 C08 SING N N 7 GF8 C08 C15 DOUB Y N 8 GF8 C08 C09 SING Y N 9 GF8 C15 C13 SING Y N 10 GF8 C09 C10 DOUB Y N 11 GF8 C13 CL2 SING N N 12 GF8 C13 C11 DOUB Y N 13 GF8 C10 C11 SING Y N 14 GF8 C11 CL1 SING N N 15 GF8 C15 H1 SING N N 16 GF8 C02 H2 SING N N 17 GF8 C02 H3 SING N N 18 GF8 C03 H4 SING N N 19 GF8 C03 H5 SING N N 20 GF8 C07 H6 SING N N 21 GF8 C07 H7 SING N N 22 GF8 C09 H8 SING N N 23 GF8 C10 H9 SING N N 24 GF8 N04 H10 SING N N 25 GF8 S01 H11 SING N N 26 # # 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 GF8 InChI InChI 1.03 "InChI=1S/C10H11Cl2NOS/c11-8-2-1-7(5-9(8)12)6-10(14)13-3-4-15/h1-2,5,15H,3-4,6H2,(H,13,14)" GF8 InChIKey InChI 1.03 ZRTLNSGWIWNTPL-UHFFFAOYSA-N GF8 SMILES_CANONICAL CACTVS 3.385 "SCCNC(=O)Cc1ccc(Cl)c(Cl)c1" GF8 SMILES CACTVS 3.385 "SCCNC(=O)Cc1ccc(Cl)c(Cl)c1" GF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CC(=O)NCCS)Cl)Cl" GF8 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CC(=O)NCCS)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id GF8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GF8 "Create component" 2018-09-14 RCSB GF8 "Initial release" 2019-02-27 RCSB ##