data_A4W # _chem_comp.id A4W _chem_comp.name "~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl F 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 2017-08-16 _chem_comp.pdbx_modified_date 2021-08-23 _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 233.690 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4W _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 5ORL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 A4W C10 C1 C 0 1 Y N N -18.522 28.159 -24.867 -0.745 1.559 -0.294 C10 A4W 1 A4W C13 C2 C 0 1 Y N N -20.428 26.242 -24.357 -3.100 0.133 0.019 C13 A4W 2 A4W F01 F1 F 0 1 N N N -21.897 27.879 -23.533 -1.871 -1.891 -0.045 F01 A4W 3 A4W C02 C3 C 0 1 Y N N -20.702 27.562 -24.065 -1.896 -0.541 -0.088 C02 A4W 4 A4W C03 C4 C 0 1 Y N N -19.749 28.530 -24.335 -0.713 0.173 -0.240 C03 A4W 5 A4W N04 N1 N 0 1 N N N -19.975 29.903 -24.045 0.508 -0.505 -0.338 N04 A4W 6 A4W C05 C5 C 0 1 N N N -20.385 30.276 -22.730 1.653 0.115 0.011 C05 A4W 7 A4W C06 C6 C 0 1 N N N -20.579 31.742 -22.429 2.978 -0.569 -0.211 C06 A4W 8 A4W C07 C7 C 0 1 N N N -20.319 32.245 -21.197 4.109 0.344 0.267 C07 A4W 9 A4W S08 S1 S 0 1 N N N -20.692 31.342 -19.710 5.703 -0.479 -0.000 S08 A4W 10 A4W O09 O1 O 0 1 N N N -20.588 29.430 -21.863 1.617 1.222 0.503 O09 A4W 11 A4W C11 C8 C 0 1 Y N N -18.252 26.836 -25.150 -1.951 2.227 -0.192 C11 A4W 12 A4W C12 C9 C 0 1 Y N N -19.202 25.872 -24.894 -3.126 1.516 -0.036 C12 A4W 13 A4W CL1 CL1 CL 0 0 N N N -21.655 25.060 -24.000 -4.579 -0.755 0.209 CL1 A4W 14 A4W H1 H1 H 0 1 N N N -17.773 28.912 -25.061 0.173 2.117 -0.412 H1 A4W 15 A4W H2 H2 H 0 1 N N N -19.848 30.598 -24.753 0.530 -1.421 -0.656 H2 A4W 16 A4W H3 H3 H 0 1 N N N -19.937 32.293 -23.133 3.003 -1.503 0.350 H3 A4W 17 A4W H4 H4 H 0 1 N N N -21.634 31.967 -22.642 3.105 -0.779 -1.273 H4 A4W 18 A4W H5 H5 H 0 1 N N N -19.238 32.449 -21.170 4.084 1.278 -0.294 H5 A4W 19 A4W H6 H6 H 0 1 N N N -20.873 33.193 -21.128 3.982 0.554 1.329 H6 A4W 20 A4W H7 H7 H 0 1 N Y N -20.783 30.122 -20.150 6.590 0.423 0.458 H7 A4W 21 A4W H8 H8 H 0 1 N N N -17.298 26.557 -25.571 -1.975 3.306 -0.235 H8 A4W 22 A4W H9 H9 H 0 1 N N N -18.995 24.834 -25.110 -4.066 2.041 0.044 H9 A4W 23 # # 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 A4W C11 C12 DOUB Y N 1 A4W C11 C10 SING Y N 2 A4W C12 C13 SING Y N 3 A4W C10 C03 DOUB Y N 4 A4W C13 C02 DOUB Y N 5 A4W C13 CL1 SING N N 6 A4W C03 C02 SING Y N 7 A4W C03 N04 SING N N 8 A4W C02 F01 SING N N 9 A4W N04 C05 SING N N 10 A4W C05 C06 SING N N 11 A4W C05 O09 DOUB N N 12 A4W C06 C07 SING N N 13 A4W C07 S08 SING N N 14 A4W C10 H1 SING N N 15 A4W N04 H2 SING N N 16 A4W C06 H3 SING N N 17 A4W C06 H4 SING N N 18 A4W C07 H5 SING N N 19 A4W C07 H6 SING N N 20 A4W S08 H7 SING N N 21 A4W C11 H8 SING N N 22 A4W C12 H9 SING N N 23 # # 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 A4W InChI InChI 1.03 "InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)" A4W InChIKey InChI 1.03 FJMFVECBBBBHPH-UHFFFAOYSA-N A4W SMILES_CANONICAL CACTVS 3.385 "Fc1c(Cl)cccc1NC(=O)CCS" A4W SMILES CACTVS 3.385 "Fc1c(Cl)cccc1NC(=O)CCS" A4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)F)NC(=O)CCS" A4W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)F)NC(=O)CCS" # _pdbx_chem_comp_identifier.comp_id A4W _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 "~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A4W "Create component" 2017-08-16 EBI A4W "Initial release" 2017-11-01 RCSB A4W "Modify leaving atom flag" 2021-08-23 PDBE ##