data_8K5 # _chem_comp.id 8K5 _chem_comp.name "[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2018-02-23 _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 201.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K5 _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 5N32 _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 8K5 C4 C1 C 0 1 Y N N -15.412 26.635 -24.269 2.221 1.199 -0.123 C4 8K5 1 8K5 C5 C2 C 0 1 Y N N -15.594 25.291 -24.035 2.901 0.000 0.000 C5 8K5 2 8K5 C6 C3 C 0 1 Y N N -14.853 24.345 -24.709 2.221 -1.197 -0.142 C6 8K5 3 8K5 N1 N1 N 0 1 N N N -9.796 25.511 -25.851 -4.081 0.009 -1.196 N1 8K5 4 8K5 C7 C4 C 0 1 Y N N -13.869 24.759 -25.592 0.865 -1.194 -0.408 C7 8K5 5 8K5 CL CL1 CL 0 0 N N N -16.717 24.780 -22.795 4.604 -0.003 0.333 CL 8K5 6 8K5 C3 C5 C 0 1 Y N N -14.439 27.036 -25.171 0.864 1.200 -0.384 C3 8K5 7 8K5 C2 C6 C 0 1 Y N N -13.639 26.109 -25.822 0.187 0.004 -0.532 C2 8K5 8 8K5 C1 C7 C 0 1 N N N -12.528 26.563 -26.742 -1.292 0.006 -0.821 C1 8K5 9 8K5 S S1 S 0 1 N N N -11.669 25.241 -27.675 -2.212 -0.006 0.737 S 8K5 10 8K5 C C8 C 0 1 N N N -10.385 24.655 -26.650 -3.862 -0.001 0.118 C 8K5 11 8K5 N N2 N 1 1 N N N -10.014 23.400 -26.686 -4.891 -0.008 0.965 N 8K5 12 8K5 H7 H1 H 0 1 N N N -16.019 27.367 -23.757 2.751 2.134 -0.012 H7 8K5 13 8K5 H8 H2 H 0 1 N N N -15.037 23.293 -24.551 2.751 -2.133 -0.046 H8 8K5 14 8K5 H2 H3 H 0 1 N N N -9.051 25.209 -25.256 -3.332 0.014 -1.813 H2 8K5 15 8K5 H3 H4 H 0 1 N N N -10.092 26.466 -25.836 -4.989 0.012 -1.537 H3 8K5 16 8K5 H9 H5 H 0 1 N N N -13.273 24.022 -26.109 0.335 -2.128 -0.520 H9 8K5 17 8K5 H6 H6 H 0 1 N N N -14.302 28.089 -25.370 0.334 2.136 -0.480 H6 8K5 18 8K5 H4 H7 H 0 1 N N N -11.778 27.086 -26.131 -1.550 0.901 -1.388 H4 8K5 19 8K5 H5 H8 H 0 1 N N N -12.960 27.264 -27.472 -1.550 -0.879 -1.403 H5 8K5 20 8K5 H H9 H 0 1 N N N -9.271 23.081 -26.098 -4.732 -0.015 1.922 H 8K5 21 8K5 H1 H10 H 0 1 N N N -10.474 22.760 -27.301 -5.800 -0.005 0.625 H1 8K5 22 # 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 8K5 S C1 SING N N 1 8K5 S C SING N N 2 8K5 C1 C2 SING N N 3 8K5 N C DOUB N N 4 8K5 C N1 SING N N 5 8K5 C2 C7 DOUB Y N 6 8K5 C2 C3 SING Y N 7 8K5 C7 C6 SING Y N 8 8K5 C3 C4 DOUB Y N 9 8K5 C6 C5 DOUB Y N 10 8K5 C4 C5 SING Y N 11 8K5 C5 CL SING N N 12 8K5 C4 H7 SING N N 13 8K5 C6 H8 SING N N 14 8K5 N1 H2 SING N N 15 8K5 N1 H3 SING N N 16 8K5 C7 H9 SING N N 17 8K5 C3 H6 SING N N 18 8K5 C1 H4 SING N N 19 8K5 C1 H5 SING N N 20 8K5 N H SING N N 21 8K5 N H1 SING N N 22 # 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 8K5 InChI InChI 1.03 "InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)/p+1" 8K5 InChIKey InChI 1.03 YOCWIHYZDHPSHD-UHFFFAOYSA-O 8K5 SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])SCc1ccc(Cl)cc1" 8K5 SMILES CACTVS 3.385 "NC(=[NH2+])SCc1ccc(Cl)cc1" 8K5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CSC(=[NH2+])N)Cl" 8K5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CSC(=[NH2+])N)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 8K5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8K5 "Create component" 2017-02-09 EBI 8K5 "Initial release" 2018-02-28 RCSB #