data_78W # _chem_comp.id 78W _chem_comp.name ;2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl2 F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-14 _chem_comp.pdbx_modified_date 2016-10-14 _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 399.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78W _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5LVO _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 78W C1 C1 C 0 1 Y N N -12.786 40.595 -12.467 -1.004 2.101 1.056 C1 78W 1 78W C3 C2 C 0 1 Y N N -13.869 39.458 -10.633 -0.656 3.116 -1.107 C3 78W 2 78W C4 C3 C 0 1 Y N N -14.877 39.024 -11.466 -1.928 3.646 -1.056 C4 78W 3 78W C5 C4 C 0 1 Y N N -14.821 39.406 -12.794 -2.733 3.416 0.047 C5 78W 4 78W C6 C5 C 0 1 Y N N -13.797 40.181 -13.308 -2.272 2.641 1.098 C6 78W 5 78W C9 C6 C 0 1 N N N -11.002 39.932 -9.639 1.255 0.516 0.048 C9 78W 6 78W C13 C7 C 0 1 Y N N -9.485 35.484 -10.151 -1.337 -2.950 1.462 C13 78W 7 78W C14 C8 C 0 1 Y N N -9.789 34.130 -10.191 -2.431 -3.794 1.518 C14 78W 8 78W S21 S1 S 0 1 N N N -9.916 40.725 -8.645 2.884 -0.145 0.155 S21 78W 9 78W C2 C9 C 0 1 Y N N -12.823 40.223 -11.139 -0.184 2.338 -0.049 C2 78W 10 78W N10 N1 N 0 1 N N N -11.051 38.602 -9.736 0.164 -0.325 0.114 N10 78W 11 78W C22 C10 C 0 1 N N N -8.298 40.760 -9.357 3.852 1.378 0.014 C22 78W 12 78W N8 N2 N 0 1 N N N -11.818 40.662 -10.268 1.079 1.809 -0.094 N8 78W 13 78W CL1 CL1 CL 0 0 N N N -16.112 38.897 -13.898 -4.333 4.087 0.104 CL1 78W 14 78W C11 C11 C 0 1 N N N -10.093 37.777 -9.292 0.343 -1.660 0.150 C11 78W 15 78W O20 O1 O 0 1 N N N -8.998 38.086 -8.877 1.467 -2.123 0.124 O20 78W 16 78W C12 C12 C 0 1 Y N N -10.348 36.331 -9.372 -0.824 -2.560 0.220 C12 78W 17 78W C17 C13 C 0 1 Y N N -11.434 35.692 -8.663 -1.423 -3.027 -0.953 C17 78W 18 78W CL2 CL2 CL 0 0 N N N -12.431 36.747 -7.731 -0.796 -2.550 -2.500 CL2 78W 19 78W C16 C14 C 0 1 Y N N -11.692 34.345 -8.726 -2.515 -3.868 -0.879 C16 78W 20 78W C15 C15 C 0 1 Y N N -10.858 33.562 -9.493 -3.017 -4.251 0.352 C15 78W 21 78W F1 F1 F 0 1 N N N -8.477 36.102 -10.797 -0.769 -2.500 2.602 F1 78W 22 78W H1 H1 H 0 1 N N N -11.976 41.202 -12.843 -0.644 1.500 1.878 H1 78W 23 78W H2 H2 H 0 1 N N N -13.891 39.203 -9.584 -0.026 3.302 -1.965 H2 78W 24 78W H3 H3 H 0 1 N N N -15.682 38.407 -11.095 -2.295 4.248 -1.874 H3 78W 25 78W H4 H4 H 0 1 N N N -13.790 40.458 -14.352 -2.908 2.459 1.952 H4 78W 26 78W H5 H5 H 0 1 N N N -9.168 33.483 -10.792 -2.829 -4.097 2.475 H5 78W 27 78W H6 H6 H 0 1 N N N -11.855 38.194 -10.168 -0.733 0.045 0.135 H6 78W 28 78W H7 H7 H 0 1 N N N -8.305 40.963 -10.438 3.631 1.861 -0.938 H7 78W 29 78W H8 H8 H 0 1 N N N -7.620 41.466 -8.856 3.592 2.050 0.831 H8 78W 30 78W H10 H10 H 0 1 N N N -12.524 33.912 -8.190 -2.979 -4.230 -1.786 H10 78W 31 78W H11 H11 H 0 1 N N N -11.032 32.498 -9.556 -3.872 -4.909 0.402 H11 78W 32 78W C7 C16 C 0 1 N N N ? ? ? 5.321 1.048 0.081 C7 78W 33 78W C8 C17 C 0 1 N N N ? ? ? 6.345 2.149 -0.014 C8 78W 34 78W O1 O2 O 0 1 N N N ? ? ? 5.677 -0.098 0.212 O1 78W 35 78W H9 H9 H 0 1 N N N ? ? ? 6.570 2.524 0.985 H9 78W 36 78W H12 H12 H 0 1 N N N ? ? ? 7.256 1.760 -0.469 H12 78W 37 78W H13 H13 H 0 1 N N N ? ? ? 5.951 2.961 -0.626 H13 78W 38 # 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 78W CL1 C5 SING N N 1 78W C6 C5 DOUB Y N 2 78W C6 C1 SING Y N 3 78W C5 C4 SING Y N 4 78W C1 C2 DOUB Y N 5 78W C4 C3 DOUB Y N 6 78W C2 C3 SING Y N 7 78W C2 N8 SING N N 8 78W F1 C13 SING N N 9 78W N8 C9 DOUB N N 10 78W C14 C13 DOUB Y N 11 78W C14 C15 SING Y N 12 78W C13 C12 SING Y N 13 78W N10 C9 SING N N 14 78W N10 C11 SING N N 15 78W C9 S21 SING N N 16 78W C15 C16 DOUB Y N 17 78W C12 C11 SING N N 18 78W C12 C17 DOUB Y N 19 78W C22 S21 SING N N 20 78W C11 O20 DOUB N N 21 78W C16 C17 SING Y N 22 78W C17 CL2 SING N N 23 78W C1 H1 SING N N 24 78W C3 H2 SING N N 25 78W C4 H3 SING N N 26 78W C6 H4 SING N N 27 78W C14 H5 SING N N 28 78W N10 H6 SING N N 29 78W C22 H7 SING N N 30 78W C22 H8 SING N N 31 78W C16 H10 SING N N 32 78W C15 H11 SING N N 33 78W C22 C7 SING N N 34 78W C7 C8 SING N N 35 78W C7 O1 DOUB N N 36 78W C8 H9 SING N N 37 78W C8 H12 SING N N 38 78W C8 H13 SING N N 39 # 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 78W InChI InChI 1.03 "InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)" 78W InChIKey InChI 1.03 WKKVCWKOLYDIGO-UHFFFAOYSA-N 78W SMILES_CANONICAL CACTVS 3.385 "CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2" 78W SMILES CACTVS 3.385 "CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2" 78W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)CS/C(=N/c1ccc(cc1)Cl)/NC(=O)c2c(cccc2Cl)F" 78W SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c(cccc2Cl)F" # 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 78W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78W "Create component" 2016-09-14 EBI 78W "Initial release" 2016-10-19 RCSB #